Structure of PDB 7qdq Chain A Binding Site BS01

Receptor Information
>7qdq Chain A (length=91) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDE
KQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand IDAU0
InChIInChI=1S/C30H28Cl4N4O4/c1-16(2)42-25-14-19(41-3)6-7-20(25)29-36-27(17-4-8-21(31)23(33)12-17)28(18-5-9-22(32)24(34)13-18)38(29)30(40)37-11-10-35-26(39)15-37/h4-9,12-14,16,27-28H,10-11,15H2,1-3H3,(H,35,39)/t27-,28+/m0/s1
InChIKeySOQGENPVVRSGAY-WUFINQPMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(c(c4)Cl)Cl)c5ccc(c(c5)Cl)Cl)OC
CACTVS 3.385COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)c(Cl)c4)c5ccc(Cl)c(Cl)c5
OpenEye OEToolkits 3.1.0.0CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(c(c4)Cl)Cl)c5ccc(c(c5)Cl)Cl)OC
CACTVS 3.385COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)c(Cl)c4)c5ccc(Cl)c(Cl)c5
FormulaC30 H28 Cl4 N4 O4
NameCaylin-1;
4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
ChEMBL
DrugBank
ZINCZINC000150339663
PDB chain7qdq Chain A Residue 207 [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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PDB7qdq Elucidation of a nutlin-derivative-HDM2 complex structure at the interaction site by NMR molecular replacement: A straightforward derivation
Resolution1.26 Å
Binding residue
(original residue number in PDB)		L54 G58 Q59 I61 M62 V75 F91 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L35 G39 Q40 I42 M43 V56 F72 V74 H77 I80 Y81
Annotation score1
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

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Biological Process
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Cellular Component
External links
PDB RCSB:7qdq, PDBe:7qdq, PDBj:7qdq
PDBsum7qdq
PubMed
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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