Structure of PDB 6q9l Chain B Binding Site BS01

Receptor Information
>6q9l Chain B (length=94) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
Ligand information
Ligand IDHTZ
InChIInChI=1S/C36H40Cl2N6O2/c1-41(2)15-7-16-42(3)29-14-17-43(21-29)36(46)34-32(30-13-12-28(38)19-31(30)40-34)35-33(24-8-5-4-6-9-24)39-23-44(35)20-25-10-11-27(37)18-26(25)22-45/h4-6,8-13,18-19,23,29,40,45H,7,14-17,20-22H2,1-3H3/t29-/m0/s1
InChIKeyVRHBMXYDRLEJAA-LJAQVGFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5CO)cnc4c6ccccc6
OpenEye OEToolkits 2.0.6CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2c(c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5CO)Cl)c6ccccc6
OpenEye OEToolkits 2.0.6CN(C)CCCN(C)C1CCN(C1)C(=O)c2c(c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5CO)Cl)c6ccccc6
CACTVS 3.385CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5CO)cnc4c6ccccc6
FormulaC36 H40 Cl2 N6 O2
Name[6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]-[(3~{S})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain6q9l Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6q9l Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Resolution1.13 Å
Binding residue
(original residue number in PDB)		L54 L57 G58 I61 M62 Q72 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L37 L40 G41 I44 M45 Q55 V76 H79 I82 Y83
Annotation score1
Binding affinityMOAD: ic50=3.9nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
Gene Ontology
Biological Process
GO:0043066 negative regulation of apoptotic process
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6q9l, PDBe:6q9l, PDBj:6q9l
PDBsum6q9l
PubMed31066983
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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