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Fluorine in PDB 5db0: Menin in Complex with Mi-352

Protein crystallography data

The structure of Menin in Complex with Mi-352, PDB code: 5db0 was solved by J.Pollock, B.Dmitry, T.Cierpicki, J.Grembecka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.02 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.968, 79.970, 124.479, 90.00, 90.00, 90.00
R / Rfree (%) 16.1 / 18.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Menin in Complex with Mi-352 (pdb code 5db0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Menin in Complex with Mi-352, PDB code: 5db0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5db0

Go back to Fluorine Binding Sites List in 5db0
Fluorine binding site 1 out of 6 in the Menin in Complex with Mi-352


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Menin in Complex with Mi-352 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F610

b:9.1
occ:0.50
FAE A:58P610 0.0 9.1 0.5
FAE A:6E6612 0.2 15.9 0.5
CBM A:6E6612 1.3 14.6 0.5
CBM A:58P610 1.3 8.4 0.5
FAF A:6E6612 2.0 16.6 0.5
FAF A:58P610 2.0 9.8 0.5
FAG A:58P610 2.1 8.8 0.5
FAG A:6E6612 2.2 15.0 0.5
CAU A:58P610 2.3 8.0 0.5
CAU A:6E6612 2.4 14.0 0.5
CBB A:6E6612 2.9 13.3 0.5
CBB A:58P610 2.9 7.6 0.5
SAZ A:6E6612 3.2 14.2 0.5
SAZ A:58P610 3.2 7.8 0.5
CB A:SER155 3.3 10.9 1.0
CE1 A:PHE238 3.4 9.4 1.0
CD2 A:LEU177 3.6 10.0 1.0
OG A:SER155 3.6 12.4 1.0
CB A:ALA182 3.9 10.1 1.0
CAN A:58P610 4.0 7.5 0.5
CAN A:6E6612 4.0 13.4 0.5
CZ A:PHE238 4.0 10.1 1.0
S A:DMS609 4.1 15.1 0.5
O A:HIS181 4.1 9.8 1.0
C A:HIS181 4.4 9.6 1.0
C2 A:DMS609 4.5 16.0 0.5
C1 A:DMS613 4.5 37.9 0.5
CD1 A:PHE238 4.5 9.5 1.0
C4 A:6E6612 4.5 12.8 0.5
C4 A:58P610 4.5 7.1 0.5
N A:ALA182 4.7 9.1 1.0
CA A:SER155 4.7 10.7 1.0
CA A:ALA182 4.8 9.1 1.0
C5 A:6E6612 4.8 12.4 0.5
C5 A:58P610 4.8 7.0 0.5
CG A:LEU177 4.8 10.1 1.0
N A:HIS181 5.0 9.6 1.0
O A:DMS609 5.0 18.1 0.5
O A:HOH1072 5.0 27.1 1.0
O A:HOH1010 5.0 26.6 1.0

Fluorine binding site 2 out of 6 in 5db0

Go back to Fluorine Binding Sites List in 5db0
Fluorine binding site 2 out of 6 in the Menin in Complex with Mi-352


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Menin in Complex with Mi-352 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F610

b:9.8
occ:0.50
FAF A:58P610 0.0 9.8 0.5
FAF A:6E6612 0.1 16.6 0.5
CBM A:58P610 1.3 8.4 0.5
CBM A:6E6612 1.3 14.6 0.5
FAE A:58P610 2.0 9.1 0.5
FAG A:6E6612 2.1 15.0 0.5
FAG A:58P610 2.1 8.8 0.5
FAE A:6E6612 2.2 15.9 0.5
CAU A:6E6612 2.4 14.0 0.5
CAU A:58P610 2.4 8.0 0.5
CBB A:6E6612 2.9 13.3 0.5
CBB A:58P610 2.9 7.6 0.5
O A:HOH1010 3.1 26.6 1.0
CAN A:58P610 3.3 7.5 0.5
CAN A:6E6612 3.3 13.4 0.5
OG A:SER155 3.6 12.4 1.0
S A:DMS609 3.7 15.1 0.5
O A:HOH1072 3.7 27.1 1.0
CB A:SER155 3.7 10.9 1.0
O A:DMS609 3.9 18.1 0.5
SAZ A:6E6612 3.9 14.2 0.5
SAZ A:58P610 4.0 7.8 0.5
O A:HOH914 4.0 18.7 1.0
C2 A:DMS609 4.0 16.0 0.5
C1 A:DMS613 4.2 37.9 0.5
C5 A:58P610 4.4 7.0 0.5
C5 A:6E6612 4.4 12.4 0.5
O A:DMS613 4.4 40.8 0.5
N A:HIS181 4.7 9.6 1.0
C4 A:58P610 4.7 7.1 0.5
C4 A:6E6612 4.7 12.8 0.5
C A:ASP180 4.7 10.2 1.0
CE1 A:PHE238 4.8 9.4 1.0
S A:DMS613 5.0 38.5 0.5

Fluorine binding site 3 out of 6 in 5db0

Go back to Fluorine Binding Sites List in 5db0
Fluorine binding site 3 out of 6 in the Menin in Complex with Mi-352


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Menin in Complex with Mi-352 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F610

b:8.8
occ:0.50
FAG A:58P610 0.0 8.8 0.5
FAG A:6E6612 0.1 15.0 0.5
CBM A:6E6612 1.3 14.6 0.5
CBM A:58P610 1.3 8.4 0.5
FAE A:6E6612 2.1 15.9 0.5
FAF A:58P610 2.1 9.8 0.5
FAF A:6E6612 2.1 16.6 0.5
FAE A:58P610 2.1 9.1 0.5
CAU A:6E6612 2.4 14.0 0.5
CAU A:58P610 2.4 8.0 0.5
C A:HIS181 3.0 9.6 1.0
CA A:HIS181 3.1 9.2 1.0
N A:HIS181 3.2 9.6 1.0
O A:HIS181 3.2 9.8 1.0
O A:HOH1072 3.3 27.1 1.0
N A:ALA182 3.4 9.1 1.0
CB A:SER155 3.6 10.9 1.0
C A:ASP180 3.6 10.2 1.0
CBB A:6E6612 3.7 13.3 0.5
CBB A:58P610 3.7 7.6 0.5
O A:HOH746 3.8 23.8 1.0
CB A:ALA182 3.8 10.1 1.0
O A:HOH1010 3.9 26.6 1.0
O A:ASP180 4.0 11.3 1.0
CA A:ALA182 4.2 9.1 1.0
OG A:SER155 4.2 12.4 1.0
CA A:ASP180 4.5 10.0 1.0
CAN A:58P610 4.6 7.5 0.5
CAN A:6E6612 4.6 13.4 0.5
O A:HOH914 4.6 18.7 1.0
CB A:HIS181 4.7 10.2 1.0
SAZ A:6E6612 4.7 14.2 0.5
SAZ A:58P610 4.7 7.8 0.5
CA A:SER155 4.7 10.7 1.0
CD2 A:LEU177 4.9 10.0 1.0
N A:ASP180 5.0 9.6 1.0
O A:SER178 5.0 9.8 1.0

Fluorine binding site 4 out of 6 in 5db0

Go back to Fluorine Binding Sites List in 5db0
Fluorine binding site 4 out of 6 in the Menin in Complex with Mi-352


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Menin in Complex with Mi-352 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F612

b:15.9
occ:0.50
FAE A:6E6612 0.0 15.9 0.5
FAE A:58P610 0.2 9.1 0.5
CBM A:6E6612 1.3 14.6 0.5
CBM A:58P610 1.3 8.4 0.5
FAG A:58P610 2.1 8.8 0.5
FAF A:6E6612 2.1 16.6 0.5
FAG A:6E6612 2.2 15.0 0.5
FAF A:58P610 2.2 9.8 0.5
CAU A:58P610 2.3 8.0 0.5
CAU A:6E6612 2.3 14.0 0.5
CBB A:6E6612 2.9 13.3 0.5
CBB A:58P610 2.9 7.6 0.5
SAZ A:6E6612 3.2 14.2 0.5
SAZ A:58P610 3.2 7.8 0.5
CB A:SER155 3.3 10.9 1.0
CD2 A:LEU177 3.4 10.0 1.0
CE1 A:PHE238 3.5 9.4 1.0
OG A:SER155 3.7 12.4 1.0
CB A:ALA182 3.8 10.1 1.0
O A:HIS181 3.9 9.8 1.0
CAN A:58P610 4.0 7.5 0.5
CAN A:6E6612 4.0 13.4 0.5
CZ A:PHE238 4.1 10.1 1.0
C A:HIS181 4.2 9.6 1.0
S A:DMS609 4.3 15.1 0.5
N A:ALA182 4.5 9.1 1.0
CD1 A:PHE238 4.5 9.5 1.0
C4 A:6E6612 4.6 12.8 0.5
C4 A:58P610 4.6 7.1 0.5
CA A:ALA182 4.6 9.1 1.0
C2 A:DMS609 4.7 16.0 0.5
CG A:LEU177 4.7 10.1 1.0
C1 A:DMS613 4.7 37.9 0.5
CA A:SER155 4.7 10.7 1.0
N A:HIS181 4.8 9.6 1.0
C5 A:6E6612 4.9 12.4 0.5
C5 A:58P610 4.9 7.0 0.5
CA A:HIS181 4.9 9.2 1.0
CB A:LEU177 5.0 9.2 1.0
O A:SER178 5.0 9.8 1.0

Fluorine binding site 5 out of 6 in 5db0

Go back to Fluorine Binding Sites List in 5db0
Fluorine binding site 5 out of 6 in the Menin in Complex with Mi-352


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Menin in Complex with Mi-352 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F612

b:16.6
occ:0.50
FAF A:6E6612 0.0 16.6 0.5
FAF A:58P610 0.1 9.8 0.5
CBM A:58P610 1.3 8.4 0.5
CBM A:6E6612 1.3 14.6 0.5
FAE A:58P610 2.0 9.1 0.5
FAE A:6E6612 2.1 15.9 0.5
FAG A:6E6612 2.1 15.0 0.5
FAG A:58P610 2.1 8.8 0.5
CAU A:6E6612 2.4 14.0 0.5
CAU A:58P610 2.4 8.0 0.5
CBB A:6E6612 2.8 13.3 0.5
CBB A:58P610 2.9 7.6 0.5
O A:HOH1010 3.2 26.6 1.0
CAN A:58P610 3.3 7.5 0.5
CAN A:6E6612 3.3 13.4 0.5
OG A:SER155 3.5 12.4 1.0
S A:DMS609 3.6 15.1 0.5
CB A:SER155 3.7 10.9 1.0
O A:HOH1072 3.8 27.1 1.0
SAZ A:6E6612 3.9 14.2 0.5
O A:DMS609 3.9 18.1 0.5
SAZ A:58P610 3.9 7.8 0.5
C2 A:DMS609 4.0 16.0 0.5
O A:HOH914 4.0 18.7 1.0
C1 A:DMS613 4.1 37.9 0.5
C5 A:58P610 4.4 7.0 0.5
C5 A:6E6612 4.4 12.4 0.5
O A:DMS613 4.4 40.8 0.5
C4 A:58P610 4.6 7.1 0.5
C4 A:6E6612 4.6 12.8 0.5
CE1 A:PHE238 4.7 9.4 1.0
N A:HIS181 4.7 9.6 1.0
C A:ASP180 4.8 10.2 1.0
S A:DMS613 4.9 38.5 0.5

Fluorine binding site 6 out of 6 in 5db0

Go back to Fluorine Binding Sites List in 5db0
Fluorine binding site 6 out of 6 in the Menin in Complex with Mi-352


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Menin in Complex with Mi-352 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F612

b:15.0
occ:0.50
FAG A:6E6612 0.0 15.0 0.5
FAG A:58P610 0.1 8.8 0.5
CBM A:6E6612 1.3 14.6 0.5
CBM A:58P610 1.3 8.4 0.5
FAF A:58P610 2.1 9.8 0.5
FAF A:6E6612 2.1 16.6 0.5
FAE A:6E6612 2.2 15.9 0.5
FAE A:58P610 2.2 9.1 0.5
CAU A:6E6612 2.3 14.0 0.5
CAU A:58P610 2.4 8.0 0.5
C A:HIS181 3.0 9.6 1.0
CA A:HIS181 3.1 9.2 1.0
N A:HIS181 3.1 9.6 1.0
O A:HIS181 3.2 9.8 1.0
O A:HOH1072 3.2 27.1 1.0
N A:ALA182 3.5 9.1 1.0
C A:ASP180 3.6 10.2 1.0
CBB A:6E6612 3.7 13.3 0.5
CBB A:58P610 3.7 7.6 0.5
CB A:SER155 3.7 10.9 1.0
O A:HOH746 3.8 23.8 1.0
O A:HOH1010 3.8 26.6 1.0
O A:ASP180 3.9 11.3 1.0
CB A:ALA182 3.9 10.1 1.0
CA A:ALA182 4.2 9.1 1.0
OG A:SER155 4.3 12.4 1.0
CA A:ASP180 4.4 10.0 1.0
CAN A:58P610 4.5 7.5 0.5
CAN A:6E6612 4.6 13.4 0.5
CB A:HIS181 4.6 10.2 1.0
O A:HOH914 4.6 18.7 1.0
SAZ A:6E6612 4.7 14.2 0.5
SAZ A:58P610 4.7 7.8 0.5
CA A:SER155 4.8 10.7 1.0
N A:ASP180 4.9 9.6 1.0
O A:SER178 5.0 9.8 1.0
CD2 A:LEU177 5.0 10.0 1.0

Reference:

D.Borkin, J.Pollock, K.Kempinska, T.Purohit, X.Li, B.Wen, T.Zhao, H.Miao, S.Shukla, M.He, D.Sun, T.Cierpicki, J.Grembecka. Property Focused Structure-Based Optimization of Small Molecule Inhibitors of the Protein-Protein Interaction Between Menin and Mixed Lineage Leukemia (Mll). J.Med.Chem. V. 59 892 2016.
ISSN: ISSN 0022-2623
PubMed: 26744767
DOI: 10.1021/ACS.JMEDCHEM.5B01305
Page generated: Thu Aug 1 08:39:56 2024

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