Structure of PDB 4kmn Chain A Binding Site BS02

Receptor Information
>4kmn Chain A (length=103) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAASISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKC
FCCDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRYPHLL
EAA
Ligand information
Ligand ID436
InChIInChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34+/m0/s1
InChIKeyPKWRMUKBEYJEIX-MNBKFCNDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N6C(Cc5c1ccc(F)cc1nc5c3c(c2ccc(F)cc2n3)CC4N(C(=O)C(NC(=O)C(NC)C)CC)CC(O)C4)CC(O)C6)C(NC(=O)C(NC)C)CC
OpenEye OEToolkits 1.7.6CC[C@H](C(=O)N1C[C@H](C[C@H]1Cc2c3ccc(cc3[nH]c2c4c(c5ccc(cc5[nH]4)F)C[C@@H]6C[C@@H](CN6C(=O)[C@H](CC)NC(=O)[C@H](C)NC)O)F)O)NC(=O)[C@H](C)NC
CACTVS 3.370CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[C@@H]6C[C@H](O)CN6C(=O)[C@@H](CC)NC(=O)[C@H](C)NC
CACTVS 3.370CC[CH](NC(=O)[CH](C)NC)C(=O)N1C[CH](O)C[CH]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[CH]6C[CH](O)CN6C(=O)[CH](CC)NC(=O)[CH](C)NC
OpenEye OEToolkits 1.7.6CCC(C(=O)N1CC(CC1Cc2c3ccc(cc3[nH]c2c4c(c5ccc(cc5[nH]4)F)CC6CC(CN6C(=O)C(CC)NC(=O)C(C)NC)O)F)O)NC(=O)C(C)NC
FormulaC42 H56 F2 N8 O6
Name
ChEMBL
DrugBank
ZINCZINC000098208475
PDB chain4kmn Chain A Residue 502 [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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PDB4kmn Structure of cIAP1-BIR3 and inhibitor
Resolution1.523 Å
Binding residue
(original residue number in PDB)		R294 G306 L307 R308 W310 D314 E319 W323
Binding residue
(residue number reindexed from 1)		R44 G56 L57 R58 W60 D64 E69 W73
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4kmn, PDBe:4kmn, PDBj:4kmn
PDBsum4kmn
PubMed
UniProtQ13490|BIRC2_HUMAN Baculoviral IAP repeat-containing protein 2 (Gene Name=BIRC2)

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