Fluorine in PDB 9bw8: Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide

The structure of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide, PDB code: 9bw8 was solved by M.H.Hansen, M.J.Cryle, Y.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.73 / 1.86
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.915, 94.152, 105.003, 90, 91.77, 90
R / Rfree (%)	17.9 / 20.7

The structure of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide also contains other interesting chemical elements:

Sodium	(Na)	1 atom
Iron	(Fe)	3 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide (pdb code 9bw8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide, PDB code: 9bw8:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ E:F3 b:56.5 occ:0.89 F E:YOF3 0.0 56.5 0.9 CE1 E:YOF3 1.4 61.9 0.9 HH E:YOF3 2.3 65.9 0.9 HE1 E:HIS5 2.3 85.2 0.9 CZ E:YOF3 2.4 53.1 0.9 CD1 E:YOF3 2.4 55.1 0.9 HD21 C:LEU382 2.5 52.9 1.0 HD11 C:LEU382 2.5 48.5 1.0 HD13 C:LEU382 2.6 48.5 1.0 HD1 E:YOF3 2.7 66.2 0.9 OH E:YOF3 2.7 54.9 0.9 CD1 C:LEU382 2.9 40.4 1.0 HG C:LEU382 3.1 52.4 1.0 CE1 E:HIS5 3.2 70.9 0.9 CG C:LEU382 3.2 43.6 1.0 CD2 C:LEU382 3.2 44.0 1.0 HE1 C:MET172 3.3 59.0 1.0 NE2 E:HIS5 3.6 66.2 0.9 CG E:YOF3 3.7 60.9 0.9 CE2 E:YOF3 3.7 52.4 0.9 OG C:SER239 3.7 44.7 1.0 HD23 C:LEU382 3.8 52.9 1.0 HG22 C:VAL281 3.8 42.1 1.0 HD12 C:LEU382 3.8 48.5 1.0 HG C:SER239 3.9 53.7 1.0 HD22 C:LEU382 3.9 52.9 1.0 HA C:ALA235 4.0 54.4 1.0 CE C:MET172 4.0 49.1 1.0 HE2 C:MET172 4.0 59.0 1.0 CD2 E:YOF3 4.1 54.5 0.9 HB2 C:GLU238 4.4 47.0 1.0 ND1 E:HIS5 4.4 86.3 0.9 HE2 E:YOF3 4.5 62.9 0.9 SD C:MET172 4.6 39.7 1.0 CG2 C:VAL281 4.6 35.0 1.0 HA E:YOF3 4.6 78.1 0.9 HG21 C:VAL281 4.6 42.1 1.0 CB C:LEU382 4.7 35.3 1.0 O E:HOH101 4.7 40.8 1.0 HB2 C:ALA235 4.7 52.8 1.0 HB3 C:GLU238 4.8 47.0 1.0 HD1 E:HIS5 4.8 103.6 0.9 HE3 C:MET172 4.8 59.0 1.0 CA C:ALA235 4.9 45.3 1.0 HG23 C:VAL281 4.9 42.1 1.0 CB E:YOF3 4.9 57.7 0.9 H C:SER239 4.9 41.7 1.0 CD2 E:HIS5 4.9 63.7 0.9 HA C:SER239 5.0 44.2 1.0 HB2 C:LEU382 5.0 42.4 1.0 HB3 C:LEU382 5.0 42.4 1.0 CB C:SER239 5.0 36.8 1.0

Fluorine binding site 2 out of 16 in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:55.4 occ:0.77 F1 A:TFA401 0.0 55.4 0.8 C2 A:TFA401 1.3 42.3 0.8 F2 A:TFA401 2.2 50.4 0.8 F3 A:TFA401 2.2 62.9 0.8 C1 A:TFA401 2.3 48.8 0.8 OXT A:TFA401 2.9 39.3 0.8 CG A:HIS254 3.0 44.1 1.0 HD11 A:LEU257 3.1 38.2 1.0 O A:TFA401 3.1 58.5 0.8 HB3 A:HIS254 3.2 50.0 1.0 CD2 A:HIS254 3.2 43.4 1.0 ND1 A:HIS254 3.4 44.5 1.0 HB2 A:HIS254 3.4 50.0 1.0 CB A:HIS254 3.4 41.6 1.0 HD2 A:HIS254 3.6 52.2 1.0 NE2 A:HIS254 3.7 48.7 1.0 CE1 A:HIS254 3.7 48.8 1.0 HD21 A:LEU257 3.8 45.0 1.0 HH11 A:ARG250 3.8 40.5 1.0 CD1 A:LEU257 3.9 31.8 1.0 HG A:LEU257 4.0 42.6 1.0 HD3 A:ARG250 4.0 39.7 1.0 HG3 A:ARG250 4.2 36.1 1.0 HD12 A:LEU257 4.2 38.2 1.0 HE2 A:HIS254 4.2 58.5 1.0 HG2 A:ARG250 4.2 36.1 1.0 HG23 A:VAL325 4.3 36.0 1.0 HE1 A:HIS254 4.3 58.6 1.0 CG A:LEU257 4.4 35.5 1.0 HG21 A:VAL325 4.4 36.0 1.0 HB A:VAL325 4.5 39.3 1.0 O A:HOH528 4.5 29.4 1.0 CD2 A:LEU257 4.5 37.4 1.0 CG A:ARG250 4.6 30.0 1.0 H A:VAL325 4.6 34.0 1.0 NH1 A:ARG250 4.6 33.7 1.0 HD13 A:LEU257 4.6 38.2 1.0 OE2 A:GLU256 4.6 51.2 1.0 CG2 A:VAL325 4.7 30.0 1.0 CD A:ARG250 4.8 33.0 1.0 CA A:HIS254 4.9 37.3 1.0 HH12 A:ARG250 4.9 40.5 1.0 HD23 A:LEU257 5.0 45.0 1.0

Fluorine binding site 3 out of 16 in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:50.4 occ:0.77 F2 A:TFA401 0.0 50.4 0.8 C2 A:TFA401 1.3 42.3 0.8 HH11 A:ARG250 2.1 40.5 1.0 F1 A:TFA401 2.2 55.4 0.8 F3 A:TFA401 2.2 62.9 0.8 HD3 A:ARG250 2.3 39.7 1.0 C1 A:TFA401 2.3 48.8 0.8 HG23 A:VAL325 2.5 36.0 1.0 OXT A:TFA401 2.7 39.3 0.8 NH1 A:ARG250 2.9 33.7 1.0 HG21 A:VAL325 3.0 36.0 1.0 HD11 A:LEU257 3.0 38.2 1.0 CG2 A:VAL325 3.1 30.0 1.0 CD A:ARG250 3.2 33.0 1.0 O A:TFA401 3.3 58.5 0.8 HH12 A:ARG250 3.4 40.5 1.0 HG3 A:ARG250 3.4 36.1 1.0 H A:VAL325 3.4 34.0 1.0 CG A:ARG250 3.7 30.0 1.0 HG2 A:ARG250 3.7 36.1 1.0 HB A:VAL325 3.7 39.3 1.0 HD21 A:LEU257 3.8 45.0 1.0 HD2 A:ARG250 3.8 39.7 1.0 CZ A:ARG250 3.8 31.2 1.0 HG22 A:VAL325 3.9 36.0 1.0 NE A:ARG250 3.9 30.5 1.0 CD1 A:LEU257 4.0 31.8 1.0 CB A:VAL325 4.0 32.7 1.0 HD13 A:LEU277 4.0 35.4 1.0 N A:VAL325 4.2 28.2 1.0 HD13 A:LEU257 4.2 38.2 1.0 HA A:ALA324 4.4 42.2 1.0 HD12 A:LEU257 4.4 38.2 1.0 ND1 A:HIS254 4.5 44.5 1.0 HB2 A:HIS254 4.6 50.0 1.0 CD2 A:LEU257 4.7 37.4 1.0 CG A:HIS254 4.7 44.1 1.0 CA A:VAL325 4.7 30.3 1.0 HE A:ARG250 4.7 36.7 1.0 CD1 A:LEU277 4.8 29.4 1.0 CG A:LEU257 4.8 35.5 1.0 HD12 A:LEU277 4.8 35.4 1.0 O A:HOH528 4.9 29.4 1.0 HD11 A:LEU277 4.9 35.4 1.0 HG A:LEU257 4.9 42.6 1.0 CE1 A:HIS254 4.9 48.8 1.0 O A:ASP323 4.9 33.0 1.0 HB3 A:HIS254 4.9 50.0 1.0 CB A:HIS254 5.0 41.6 1.0

Fluorine binding site 4 out of 16 in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:62.9 occ:0.77 F3 A:TFA401 0.0 62.9 0.8 C2 A:TFA401 1.3 42.3 0.8 F2 A:TFA401 2.2 50.4 0.8 F1 A:TFA401 2.2 55.4 0.8 C1 A:TFA401 2.3 48.8 0.8 HH11 A:ARG250 2.4 40.5 1.0 O A:TFA401 2.4 58.5 0.8 NH1 A:ARG250 3.0 33.7 1.0 CE1 A:HIS254 3.1 48.8 1.0 HH12 A:ARG250 3.1 40.5 1.0 ND1 A:HIS254 3.2 44.5 1.0 HE1 A:HIS254 3.2 58.6 1.0 OXT A:TFA401 3.4 39.3 0.8 HG3 A:ARG250 3.4 36.1 1.0 NE2 A:HIS254 3.5 48.7 1.0 HD3 A:ARG250 3.7 39.7 1.0 CG A:HIS254 3.7 44.1 1.0 O A:HOH628 3.9 52.2 1.0 CD2 A:HIS254 3.9 43.4 1.0 HE2 A:HIS254 3.9 58.5 1.0 CG A:ARG250 4.1 30.0 1.0 CZ A:ARG250 4.2 31.2 1.0 HG2 A:ARG250 4.3 36.1 1.0 CD A:ARG250 4.3 33.0 1.0 HD11 A:LEU257 4.4 38.2 1.0 HB2 A:HIS254 4.5 50.0 1.0 HG23 A:VAL325 4.5 36.0 1.0 HD2 A:HIS254 4.5 52.2 1.0 O A:HOH578 4.6 41.3 1.0 CB A:HIS254 4.6 41.6 1.0 NE A:ARG250 4.7 30.5 1.0 HB3 A:HIS254 4.8 50.0 1.0 H A:VAL325 4.8 34.0 1.0 HA A:ALA324 4.8 42.2 1.0 O A:ASP323 4.9 33.0 1.0

Fluorine binding site 5 out of 16 in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:71.7 occ:1.00 F1 A:TFA402 0.0 71.7 1.0 C2 A:TFA402 1.4 70.7 1.0 F3 A:TFA402 2.3 75.8 1.0 F2 A:TFA402 2.3 80.7 1.0 C1 A:TFA402 2.3 75.5 1.0 HA A:ALA231 2.5 48.2 1.0 O A:TFA402 2.8 75.2 1.0 HE22 A:GLN84 3.1 59.9 1.0 HG2 A:ARG230 3.1 57.6 1.0 HB2 A:ALA231 3.1 45.9 1.0 HE A:ARG230 3.1 65.6 1.0 CA A:ALA231 3.2 40.1 1.0 N A:ALA231 3.4 35.5 1.0 OXT A:TFA402 3.4 85.2 1.0 HB3 A:ARG230 3.5 49.7 1.0 CB A:ALA231 3.6 38.2 1.0 H A:ALA231 3.6 42.6 1.0 C A:ARG230 3.7 39.4 1.0 NE2 A:GLN84 3.7 49.9 1.0 NE A:ARG230 3.7 54.6 1.0 HB3 A:HIS234 3.7 44.3 1.0 O A:ARG230 3.8 37.1 1.0 HE21 A:GLN84 3.8 59.9 1.0 CG A:ARG230 3.9 47.9 1.0 HB1 A:ALA231 4.0 45.9 1.0 CB A:ARG230 4.1 41.3 1.0 HH21 A:ARG230 4.2 73.1 1.0 CD A:ARG230 4.2 52.9 1.0 O A:ASN227 4.2 39.0 1.0 HD2 A:ARG230 4.3 63.6 1.0 HB2 A:HIS234 4.4 44.3 1.0 HB3 A:ALA231 4.5 45.9 1.0 CB A:HIS234 4.5 36.9 1.0 C A:ALA231 4.5 35.2 1.0 CZ A:ARG230 4.6 60.1 1.0 CA A:ARG230 4.6 39.0 1.0 HG3 A:ARG230 4.7 57.6 1.0 NH2 A:ARG230 4.7 60.8 1.0 HE A:ARG188 4.7 67.5 1.0 HG A:SER82 4.7 54.1 1.0 HG2 A:ARG188 4.8 62.1 1.0 O A:ALA231 4.9 33.2 1.0 CD A:GLN84 4.9 52.8 1.0 HB2 A:ARG230 4.9 49.7 1.0 H A:HIS234 5.0 41.3 1.0

Fluorine binding site 6 out of 16 in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:80.7 occ:1.00 F2 A:TFA402 0.0 80.7 1.0 C2 A:TFA402 1.4 70.7 1.0 F3 A:TFA402 2.2 75.8 1.0 F1 A:TFA402 2.3 71.7 1.0 C1 A:TFA402 2.4 75.5 1.0 OXT A:TFA402 2.6 85.2 1.0 HB3 A:HIS234 3.2 44.3 1.0 HG21 A:ILE168 3.3 44.3 1.0 ND1 A:HIS234 3.4 35.9 1.0 O A:TFA402 3.5 75.2 1.0 HA A:ALA231 3.7 48.2 1.0 CG A:HIS234 3.9 37.9 1.0 CB A:HIS234 3.9 36.9 1.0 CG2 A:ILE168 4.0 36.9 1.0 HG22 A:ILE168 4.1 44.3 1.0 HE A:ARG188 4.1 67.5 1.0 HB2 A:HIS234 4.1 44.3 1.0 HE21 A:GLN84 4.1 59.9 1.0 HE22 A:GLN84 4.2 59.9 1.0 CE1 A:HIS234 4.3 36.1 1.0 HG23 A:ILE168 4.3 44.3 1.0 HD13 A:ILE168 4.4 49.4 1.0 NE2 A:GLN84 4.5 49.9 1.0 HG2 A:ARG230 4.5 57.6 1.0 HH21 A:ARG188 4.5 74.5 1.0 HE A:ARG230 4.5 65.6 1.0 HE1 A:HIS234 4.5 43.4 1.0 CA A:ALA231 4.6 40.1 1.0 HE2 A:MET172 4.7 47.7 1.0 HG2 A:ARG188 4.7 62.1 1.0 HB2 A:ALA231 4.8 45.9 1.0 NE A:ARG188 4.8 56.2 1.0 CD2 A:HIS234 5.0 36.9 1.0 H A:ALA235 5.0 43.1 1.0

Fluorine binding site 7 out of 16 in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:75.8 occ:1.00 F3 A:TFA402 0.0 75.8 1.0 C2 A:TFA402 1.4 70.7 1.0 F2 A:TFA402 2.2 80.7 1.0 F1 A:TFA402 2.3 71.7 1.0 C1 A:TFA402 2.3 75.5 1.0 HE A:ARG230 2.7 65.6 1.0 HG2 A:ARG230 2.9 57.6 1.0 HD13 A:ILE168 3.0 49.4 1.0 O A:TFA402 3.0 75.2 1.0 OXT A:TFA402 3.1 85.2 1.0 HG2 A:ARG188 3.1 62.1 1.0 HD2 A:ARG230 3.1 63.6 1.0 HG21 A:ILE168 3.2 44.3 1.0 NE A:ARG230 3.4 54.6 1.0 CD A:ARG230 3.5 52.9 1.0 HB3 A:HIS234 3.5 44.3 1.0 HB2 A:HIS234 3.6 44.3 1.0 CG A:ARG230 3.6 47.9 1.0 HE A:ARG188 3.9 67.5 1.0 CD1 A:ILE168 3.9 41.1 1.0 CB A:HIS234 3.9 36.9 1.0 HD12 A:ILE168 4.0 49.4 1.0 CG A:ARG188 4.0 51.7 1.0 CG A:HIS234 4.1 37.9 1.0 CG2 A:ILE168 4.1 36.9 1.0 HA A:ALA231 4.2 48.2 1.0 ND1 A:HIS234 4.2 35.9 1.0 HD22 A:LEU191 4.2 53.7 1.0 HG3 A:ARG230 4.2 57.6 1.0 HA A:ARG188 4.3 59.4 1.0 HG23 A:ILE168 4.3 44.3 1.0 HG3 A:ARG188 4.4 62.1 1.0 NE A:ARG188 4.4 56.2 1.0 HB3 A:ARG230 4.4 49.7 1.0 HD11 A:ILE168 4.4 49.4 1.0 HD23 A:LEU191 4.4 53.7 1.0 O A:ARG230 4.4 37.1 1.0 HD3 A:ARG230 4.5 63.6 1.0 HH21 A:ARG230 4.5 73.1 1.0 HD3 A:ARG188 4.5 72.9 1.0 CD A:ARG188 4.6 60.7 1.0 HG22 A:ILE168 4.6 44.3 1.0 CZ A:ARG230 4.6 60.1 1.0 CB A:ARG230 4.6 41.3 1.0 C A:ARG230 4.7 39.4 1.0 CD2 A:LEU191 4.8 44.7 1.0 CG1 A:ILE168 4.9 36.5 1.0 CD2 A:HIS234 4.9 36.9 1.0 HG12 A:ILE168 4.9 43.9 1.0 HB2 A:LEU191 4.9 51.4 1.0 NH2 A:ARG230 5.0 60.8 1.0 N A:ALA231 5.0 35.5 1.0 CB A:ARG188 5.0 52.6 1.0 HB3 A:ARG188 5.0 63.2 1.0 CE1 A:HIS234 5.0 36.1 1.0

Fluorine binding site 8 out of 16 in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:55.2 occ:1.00 F1 B:TFA401 0.0 55.2 1.0 C2 B:TFA401 1.3 56.3 1.0 C1 B:TFA401 2.2 56.9 1.0 F3 B:TFA401 2.2 72.0 1.0 F2 B:TFA401 2.3 69.6 1.0 HH11 B:ARG250 2.4 42.2 1.0 OXT B:TFA401 2.4 72.8 1.0 HD3 B:ARG250 2.7 36.8 1.0 HD11 B:LEU257 2.8 37.1 1.0 HG23 B:VAL325 3.1 43.7 1.0 NH1 B:ARG250 3.2 35.1 1.0 O B:TFA401 3.3 57.4 1.0 HG3 B:ARG250 3.4 35.7 1.0 CD B:ARG250 3.5 30.6 1.0 HH12 B:ARG250 3.6 42.2 1.0 HG21 B:VAL325 3.6 43.7 1.0 HG2 B:ARG250 3.7 35.7 1.0 CG B:ARG250 3.7 29.7 1.0 CD1 B:LEU257 3.8 30.9 1.0 CG2 B:VAL325 3.8 36.4 1.0 HD21 B:LEU257 3.9 44.9 1.0 H B:VAL325 3.9 38.3 1.0 HB2 C:ALA179 4.0 53.1 1.0 CG B:HIS254 4.0 44.0 1.0 CD2 B:HIS254 4.0 46.0 1.0 HB2 B:HIS254 4.1 47.5 1.0 HB B:VAL325 4.1 43.4 1.0 HD12 B:LEU257 4.1 37.1 1.0 HD2 B:HIS254 4.1 55.2 1.0 HD2 B:ARG250 4.2 36.8 1.0 CZ B:ARG250 4.2 37.1 1.0 HD13 B:LEU257 4.2 37.1 1.0 HB3 B:HIS254 4.3 47.5 1.0 NE B:ARG250 4.3 28.8 1.0 NE2 B:HIS254 4.4 52.4 1.0 CB B:HIS254 4.4 39.5 1.0 ND1 B:HIS254 4.4 48.0 1.0 CB B:VAL325 4.5 36.1 1.0 HG22 B:VAL325 4.5 43.7 1.0 HG B:LEU257 4.5 42.1 1.0 CE1 B:HIS254 4.6 48.2 1.0 CG B:LEU257 4.6 35.0 1.0 CD2 B:LEU257 4.7 37.3 1.0 N B:VAL325 4.7 31.8 1.0 HD13 B:LEU277 4.8 38.0 1.0 HD1 B:HIS254 4.8 57.7 1.0 O B:HOH519 4.8 32.6 1.0 HA B:ALA324 4.8 43.3 1.0 CB C:ALA179 4.9 44.2 1.0

Fluorine binding site 9 out of 16 in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:69.6 occ:1.00 F2 B:TFA401 0.0 69.6 1.0 C2 B:TFA401 1.4 56.3 1.0 F3 B:TFA401 2.2 72.0 1.0 F1 B:TFA401 2.3 55.2 1.0 C1 B:TFA401 2.4 56.9 1.0 O B:TFA401 2.7 57.4 1.0 HH11 B:ARG250 2.8 42.2 1.0 HH12 B:ARG250 3.0 42.2 1.0 NH1 B:ARG250 3.3 35.1 1.0 OXT B:TFA401 3.5 72.8 1.0 HA B:ALA324 3.6 43.3 1.0 HB2 C:ALA179 3.8 53.1 1.0 O B:ASP323 3.9 36.4 1.0 H B:VAL325 4.0 38.3 1.0 HG23 B:VAL325 4.2 43.7 1.0 NE2 B:HIS254 4.3 52.4 1.0 HD3 B:ARG250 4.3 36.8 1.0 CE1 B:HIS254 4.4 48.2 1.0 HB1 C:ALA179 4.5 53.1 1.0 CB C:ALA179 4.5 44.2 1.0 CZ B:ARG250 4.6 37.1 1.0 CA B:ALA324 4.6 36.0 1.0 HE1 B:HIS254 4.6 57.9 1.0 CD2 B:HIS254 4.6 46.0 1.0 HG3 B:ARG250 4.6 35.7 1.0 N B:VAL325 4.7 31.8 1.0 HB3 C:ALA179 4.7 53.1 1.0 ND1 B:HIS254 4.8 48.0 1.0 CG B:HIS254 4.9 44.0 1.0 C B:ASP323 4.9 37.7 1.0 HD2 B:HIS254 4.9 55.2 1.0

Fluorine binding site 10 out of 16 in the Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of P450BLT From Micromonospora Sp. Mw-13 in Complex with Fluorinated Biarylitide within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:72.0 occ:1.00 F3 B:TFA401 0.0 72.0 1.0 C2 B:TFA401 1.4 56.3 1.0 F1 B:TFA401 2.2 55.2 1.0 F2 B:TFA401 2.2 69.6 1.0 C1 B:TFA401 2.4 56.9 1.0 HB2 C:ALA179 2.4 53.1 1.0 ND1 B:HIS254 3.0 48.0 1.0 OXT B:TFA401 3.0 72.8 1.0 CE1 B:HIS254 3.1 48.2 1.0 HD1 B:HIS254 3.2 57.7 1.0 O B:TFA401 3.2 57.4 1.0 CB C:ALA179 3.2 44.2 1.0 HB1 C:ALA179 3.2 53.1 1.0 CG B:HIS254 3.3 44.0 1.0 HE1 B:HIS254 3.4 57.9 1.0 NE2 B:HIS254 3.4 52.4 1.0 CD2 B:HIS254 3.6 46.0 1.0 HB3 C:ALA179 3.8 53.1 1.0 HB3 B:HIS254 3.9 47.5 1.0 HA C:ALA179 4.0 47.5 1.0 HH11 B:ARG250 4.1 42.2 1.0 CB B:HIS254 4.1 39.5 1.0 HD2 B:HIS254 4.2 55.2 1.0 HD11 B:LEU257 4.2 37.1 1.0 CA C:ALA179 4.2 39.5 1.0 HB2 B:HIS254 4.3 47.5 1.0 O B:HOH519 4.5 32.6 1.0 H C:ALA179 4.6 43.2 1.0 OE2 B:GLU256 4.7 47.6 1.0 NH1 B:ARG250 4.8 35.1 1.0 H B:VAL325 4.8 38.3 1.0 N C:ALA179 4.8 36.0 1.0 HD3 B:ARG250 4.8 36.8 1.0 HH12 B:ARG250 4.8 42.2 1.0 HG3 B:ARG250 4.8 35.7 1.0 HD21 B:LEU257 4.9 44.9 1.0 HG23 B:VAL325 4.9 43.7 1.0

Y.Zhao, J.Gullick, M.H.Hansen, L.Coe, M.Treisman, R.B.Schittenhelm, A.Mckay, L.A.M.Murray, J.Tailhades, J.J.De Voss, E.H.Krenske, M.J.Cryle. Loss of Fluorine During Crosslinking By the Biarylitide P450BLT Proceeds Due to Restricted Peptide Orientation Chem.Commun.(Camb.) 2024.
ISSN: ESSN 1364-548X
DOI: 10.1039/D4CC04092A