Fluorine in PDB 7zls: Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13

Protein crystallography data

The structure of Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13, PDB code: 7zls was solved by S.Ramachandran, A.Ciulli, N.Makukhin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.18 / 1.92
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.549, 172.641, 185.475, 90, 90, 90
R / Rfree (%) 20.2 / 23.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13 (pdb code 7zls). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13, PDB code: 7zls:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7zls

Go back to Fluorine Binding Sites List in 7zls
Fluorine binding site 1 out of 8 in the Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:43.7
occ:1.00
 F08 A:JH9202 0.0 43.7 1.0
C07 A:JH9202 1.4 42.3 1.0
C06 A:JH9202 2.4 37.0 1.0
C09 A:JH9202 2.4 41.6 1.0
CG2 J:ILE109 3.4 58.2 1.0
C05 A:JH9202 3.6 37.2 1.0
C10 A:JH9202 3.6 38.0 1.0
CD A:LYS59 3.6 46.7 1.0
CB A:LYS59 3.7 42.9 1.0
CG2 A:VAL55 3.7 37.7 1.0
O A:HOH342 3.8 41.4 1.0
O A:VAL55 3.8 39.8 1.0
CG A:LYS59 4.0 41.4 1.0
C04 A:JH9202 4.1 40.4 1.0
C A:VAL55 4.3 42.7 1.0
CA A:ASN56 4.6 42.6 1.0
N A:ASN56 4.7 40.2 1.0
CB A:VAL55 4.7 41.0 1.0
O J:HOH365 4.7 45.0 1.0
CG1 A:VAL55 4.7 41.0 1.0
CE A:LYS59 4.8 61.0 1.0
ND2 A:ASN94 4.8 33.6 1.0
CB J:ILE109 4.8 58.1 1.0
CA A:LYS59 4.9 42.3 1.0

Fluorine binding site 2 out of 8 in 7zls

Go back to Fluorine Binding Sites List in 7zls
Fluorine binding site 2 out of 8 in the Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:48.6
occ:1.00
 F20 A:JH9202 0.0 48.6 1.0
C19 A:JH9202 1.4 47.0 1.0
C21 A:JH9202 2.4 50.0 1.0
C18 A:JH9202 2.4 44.9 1.0
C22 A:JH9202 2.8 53.8 1.0
N A:LEU150 3.2 49.8 1.0
CA A:LEU150 3.2 45.6 1.0
C A:HIS149 3.4 59.8 1.0
CB A:LEU150 3.4 44.6 1.0
C23 A:JH9202 3.5 56.5 1.0
O A:HIS149 3.5 58.2 1.0
C25 A:JH9202 3.6 46.5 1.0
C17 A:JH9202 3.6 41.2 1.0
CD1 A:LEU150 3.7 43.0 1.0
O A:VAL148 3.8 73.3 1.0
CD2 A:LEU95 3.9 37.9 1.0
C16 A:JH9202 4.1 44.8 1.0
O A:HOH334 4.1 45.3 1.0
CG A:LEU150 4.2 44.6 1.0
CA A:HIS149 4.2 62.5 1.0
C A:VAL148 4.3 72.2 1.0
C24 A:JH9202 4.3 61.0 1.0
N A:HIS149 4.5 62.6 1.0
C A:LEU150 4.7 48.2 1.0
CB A:VAL148 4.8 64.6 1.0
CG A:LEU95 4.8 35.1 1.0
CB A:LEU95 4.9 33.5 1.0
CD2 A:LEU150 5.0 45.3 1.0

Fluorine binding site 3 out of 8 in 7zls

Go back to Fluorine Binding Sites List in 7zls
Fluorine binding site 3 out of 8 in the Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F201

b:44.0
occ:1.00
 F08 D:JH9201 0.0 44.0 1.0
C07 D:JH9201 1.4 45.0 1.0
C09 D:JH9201 2.4 43.3 1.0
C06 D:JH9201 2.4 43.4 1.0
OD1 D:ASN56 3.1 58.1 1.0
OG G:SER78 3.4 55.4 1.0
CG2 D:VAL55 3.4 43.1 1.0
C10 D:JH9201 3.6 44.8 1.0
O D:VAL55 3.6 44.5 1.0
C05 D:JH9201 3.6 41.0 1.0
CD D:LYS59 3.8 50.1 1.0
CB D:LYS59 3.8 47.7 1.0
C D:VAL55 4.0 43.9 1.0
O D:HOH326 4.0 42.3 1.0
C04 D:JH9201 4.1 42.2 1.0
CG1 D:VAL55 4.1 46.1 1.0
CA D:ASN56 4.2 48.0 1.0
CE1 G:HIS77 4.2 47.2 1.0
CG D:ASN56 4.2 57.4 1.0
N D:ASN56 4.2 41.2 1.0
CB D:VAL55 4.3 42.1 1.0
CG D:LYS59 4.3 44.5 1.0
CE D:LYS59 4.5 55.8 1.0
NZ D:LYS59 4.6 58.5 1.0
NE2 G:HIS77 4.6 43.5 1.0
ND1 G:HIS77 4.6 40.2 1.0
CB G:SER78 4.7 55.4 1.0
CA D:VAL55 4.7 46.3 1.0
CB D:ASN56 4.8 52.0 1.0
N G:SER78 4.8 51.1 1.0
ND2 D:ASN94 4.9 42.9 1.0

Fluorine binding site 4 out of 8 in 7zls

Go back to Fluorine Binding Sites List in 7zls
Fluorine binding site 4 out of 8 in the Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F201

b:83.1
occ:1.00
 F20 D:JH9201 0.0 83.1 1.0
C19 D:JH9201 1.4 74.1 1.0
C21 D:JH9201 2.4 68.8 1.0
C18 D:JH9201 2.4 68.3 1.0
C22 D:JH9201 2.8 72.5 1.0
N D:LEU150 3.3 97.0 1.0
CA D:LEU150 3.4 90.9 1.0
CB D:LEU150 3.5 87.3 1.0
C25 D:JH9201 3.6 65.7 1.0
C17 D:JH9201 3.7 60.1 1.0
C D:HIS149 3.7 102.7 1.0
O D:VAL148 3.9 117.8 1.0
C16 D:JH9201 4.2 59.1 1.0
CA D:HIS149 4.2 109.5 1.0
CD2 D:LEU95 4.2 54.7 1.0
O D:HIS149 4.3 100.8 1.0
O D:HOH320 4.3 70.4 1.0
C D:VAL148 4.5 113.5 1.0
N D:HIS149 4.8 109.6 1.0
CG D:LEU150 4.8 83.8 1.0
C D:LEU150 4.9 89.8 1.0

Fluorine binding site 5 out of 8 in 7zls

Go back to Fluorine Binding Sites List in 7zls
Fluorine binding site 5 out of 8 in the Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F201

b:49.3
occ:1.00
 F08 J:JH9201 0.0 49.3 1.0
C07 J:JH9201 1.4 41.4 1.0
C09 J:JH9201 2.4 41.2 1.0
C06 J:JH9201 2.4 38.6 1.0
CG2 A:ILE109 3.3 49.2 1.0
CB J:LYS59 3.6 41.6 1.0
C05 J:JH9201 3.6 37.5 1.0
C10 J:JH9201 3.6 40.5 1.0
O J:HOH333 3.7 44.2 1.0
CD J:LYS59 3.7 46.1 1.0
CG2 J:VAL55 3.8 42.8 1.0
O J:VAL55 3.8 38.6 1.0
CG J:LYS59 3.9 43.2 1.0
C04 J:JH9201 4.1 38.0 1.0
C J:VAL55 4.3 42.3 1.0
CA J:ASN56 4.6 44.1 1.0
CB A:ILE109 4.7 52.2 1.0
CG1 J:VAL55 4.7 40.6 1.0
N J:ASN56 4.7 41.3 1.0
O A:HOH365 4.7 48.7 1.0
CB J:VAL55 4.7 39.7 1.0
ND2 J:ASN94 4.8 37.4 1.0
OD1 J:ASN56 4.8 59.0 1.0
CA J:LYS59 4.9 41.7 1.0
CE J:LYS59 5.0 61.7 1.0

Fluorine binding site 6 out of 8 in 7zls

Go back to Fluorine Binding Sites List in 7zls
Fluorine binding site 6 out of 8 in the Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F201

b:54.7
occ:1.00
 F20 J:JH9201 0.0 54.7 1.0
C19 J:JH9201 1.4 52.8 1.0
C18 J:JH9201 2.4 49.2 1.0
C21 J:JH9201 2.4 53.1 1.0
C22 J:JH9201 2.9 60.2 1.0
CA J:LEU150 3.3 48.6 1.0
N J:LEU150 3.3 50.2 1.0
CB J:LEU150 3.4 51.8 1.0
C23 J:JH9201 3.4 62.6 1.0
C J:HIS149 3.5 58.6 1.0
C17 J:JH9201 3.6 44.2 1.0
C25 J:JH9201 3.6 48.1 1.0
O J:HIS149 3.6 57.5 1.0
CD1 J:LEU150 3.7 45.3 1.0
CD2 J:LEU95 3.9 46.0 1.0
O J:VAL148 4.0 73.5 1.0
CG J:LEU150 4.1 50.0 1.0
C16 J:JH9201 4.1 48.5 1.0
CG1 J:VAL148 4.2 63.3 1.0
C J:VAL148 4.3 74.8 1.0
CA J:HIS149 4.4 63.2 1.0
N J:HIS149 4.5 64.2 1.0
CB J:VAL148 4.6 69.9 1.0
C24 J:JH9201 4.7 71.7 1.0
C J:LEU150 4.8 52.5 1.0
CD2 J:LEU150 4.8 51.4 1.0
CG J:LEU95 4.9 42.1 1.0
CB J:LEU95 4.9 39.0 1.0
O J:HOH362 4.9 54.3 1.0

Fluorine binding site 7 out of 8 in 7zls

Go back to Fluorine Binding Sites List in 7zls
Fluorine binding site 7 out of 8 in the Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F201

b:52.2
occ:1.00
 F08 G:JH9201 0.0 52.2 1.0
C07 G:JH9201 1.4 47.9 1.0
C06 G:JH9201 2.4 47.6 1.0
C09 G:JH9201 2.4 44.0 1.0
O G:VAL55 3.5 44.2 1.0
CD G:LYS59 3.5 52.7 1.0
CB G:LYS59 3.6 46.3 1.0
C05 G:JH9201 3.6 46.3 1.0
C10 G:JH9201 3.7 46.6 1.0
CG2 G:VAL55 3.8 40.1 1.0
O G:HOH321 3.9 42.6 1.0
C G:VAL55 4.0 42.5 1.0
CG G:LYS59 4.0 43.2 1.0
CA G:ASN56 4.0 46.9 1.0
ND2 G:ASN56 4.1 68.4 1.0
C04 G:JH9201 4.1 45.6 1.0
CG G:ASN56 4.1 64.3 1.0
NZ G:LYS59 4.2 68.1 1.0
N G:ASN56 4.3 40.0 1.0
OD1 G:ASN56 4.3 71.6 1.0
CE G:LYS59 4.3 58.6 1.0
CG1 G:VAL55 4.7 43.8 1.0
CB G:VAL55 4.7 41.5 1.0
CB G:ASN56 4.7 50.9 1.0
CA G:LYS59 4.8 44.0 1.0
ND2 G:ASN94 4.9 38.4 1.0
CA G:VAL55 4.9 43.4 1.0
CG1 D:VAL148 4.9 103.8 1.0

Fluorine binding site 8 out of 8 in 7zls

Go back to Fluorine Binding Sites List in 7zls
Fluorine binding site 8 out of 8 in the Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Co-Crystal Structure of SOCS2:Elonginb:Elonginc in Complex with Compound 13 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F201

b:60.9
occ:1.00
 F20 G:JH9201 0.0 60.9 1.0
C19 G:JH9201 1.4 58.8 1.0
C21 G:JH9201 2.4 56.3 1.0
C18 G:JH9201 2.4 51.4 1.0
C22 G:JH9201 2.8 57.9 1.0
CB G:LEU150 3.4 51.7 1.0
CA G:LEU150 3.4 57.6 1.0
N G:LEU150 3.4 62.3 1.0
CD2 G:LEU95 3.6 44.7 1.0
C25 G:JH9201 3.6 55.7 1.0
C17 G:JH9201 3.7 50.1 1.0
C G:HIS149 3.7 71.4 1.0
CD1 G:LEU150 4.0 47.8 1.0
O G:HIS149 4.1 69.3 1.0
C16 G:JH9201 4.1 52.8 1.0
CG G:LEU150 4.3 45.9 1.0
O G:HOH335 4.4 50.4 1.0
CA G:HIS149 4.5 78.0 1.0
CG G:LEU95 4.7 41.1 1.0
CB G:LEU95 4.8 39.6 1.0
C G:LEU150 4.8 52.6 1.0

Reference:

S.Ramachandran, A.Ciulli, N.Makukhin. Structure-Based Design of A Phosphotyrosine-Masked, Cell-Penetrant Small Molecule Covalently Targeting CYS111 on the E3 Ligase SOCS2 To Be Published.
Page generated: Fri Aug 2 16:17:01 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy