Structure of PDB 3jzk Chain A Binding Site BS01

Receptor Information
>3jzk Chain A (length=93) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand IDYIN
InChIInChI=1S/C24H16Br2N4O/c25-16-9-5-14(6-10-16)22-20-21(29-24-27-13-28-30(22)24)18-3-1-2-4-19(18)31-23(20)15-7-11-17(26)12-8-15/h1-13,22-23H,(H,27,28,29)/t22-,23+/m0/s1
InChIKeyHNNGTASVWGJHBY-XZOQPEGZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C3=C(C(N4C(=N3)NC=N4)c5ccc(cc5)Br)C(O2)c6ccc(cc6)Br
ACDLabs 11.02Brc1ccc(cc1)C2N6N=CNC6=NC4=C2C(Oc3ccccc34)c5ccc(Br)cc5
CACTVS 3.352Brc1ccc(cc1)[C@H]2Oc3ccccc3C4=C2[C@@H](N5N=CNC5=N4)c6ccc(Br)cc6
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C3=C([C@@H](N4C(=N3)NC=N4)c5ccc(cc5)Br)[C@H](O2)c6ccc(cc6)Br
CACTVS 3.352Brc1ccc(cc1)[CH]2Oc3ccccc3C4=C2[CH](N5N=CNC5=N4)c6ccc(Br)cc6
FormulaC24 H16 Br2 N4 O
Name(6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine;
chromenotriazolopyrimidine 1
ChEMBLCHEMBL567426
DrugBank
ZINCZINC000002245670
PDB chain3jzk Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jzk Discovery and optimization of chromenotriazolopyrimidines as potent inhibitors of the mouse double minute 2-tumor protein 53 protein-protein interaction.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L54 G58 I61 M62 F86 F91 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L37 G41 I44 M45 F69 F74 V76 H79 I82 Y83
Annotation score1
Binding affinityMOAD: ic50=1.23uM
PDBbind-CN: -logKd/Ki=5.91,IC50=1.23uM
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:3jzk, PDBe:3jzk, PDBj:3jzk
PDBsum3jzk
PubMed19856920
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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