Structure of PDB 4eb9 Chain C Binding Site BS02

Receptor Information
>4eb9 Chain C (length=102) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFCCD
GGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRYPHLLEQLL
ST
Ligand information
Ligand ID0O6
InChIInChI=1S/C64H88N14O8/c1-5-49(65-3)59(81)69-57-45(39-79)27-29-47-31-33-53(77(47)63(57)85)61(83)67-55(43-19-9-7-10-20-43)51-37-75(73-71-51)35-15-13-17-41-23-25-42(26-24-41)18-14-16-36-76-38-52(72-74-76)56(44-21-11-8-12-22-44)68-62(84)54-34-32-48-30-28-46(40-80)58(64(86)78(48)54)70-60(82)50(6-2)66-4/h7-12,19-26,37-38,45-50,53-58,65-66,79-80H,5-6,13-18,27-36,39-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)/t45-,46-,47+,48+,49+,50+,53+,54+,55+,56+,57+,58+/m1/s1
InChIKeyXKEIDWZKJDOBEL-OKDMWEIPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)N[CH](c3ccccc3)c4cn(CCCCc5ccc(CCCCn6cc(nn6)[CH](NC(=O)[CH]7CC[CH]8CC[CH](CO)[CH](NC(=O)[CH](CC)NC)C(=O)N78)c9ccccc9)cc5)nn4
OpenEye OEToolkits 1.7.6CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4cn(nn4)CCCCc5ccc(cc5)CCCCn6cc(nn6)C(c7ccccc7)NC(=O)C8CCC9N8C(=O)C(C(CC9)CO)NC(=O)C(CC)NC)CO)NC
OpenEye OEToolkits 1.7.6CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn(nn4)CCCCc5ccc(cc5)CCCCn6cc(nn6)[C@H](c7ccccc7)NC(=O)[C@@H]8CC[C@H]9N8C(=O)[C@H]([C@H](CC9)CO)NC(=O)[C@H](CC)NC)CO)NC
CACTVS 3.370CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn(CCCCc5ccc(CCCCn6cc(nn6)[C@@H](NC(=O)[C@@H]7CC[C@@H]8CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N78)c9ccccc9)cc5)nn4
ACDLabs 12.01O=C9N1C(CCC1C(=O)NC(c2ccccc2)c3nnn(c3)CCCCc4ccc(cc4)CCCCn5nnc(c5)C(c6ccccc6)NC(=O)C8N7C(=O)C(NC(=O)C(NC)CC)C(CO)CCC7CC8)CCC(CO)C9NC(=O)C(NC)CC
FormulaC64 H88 N14 O8
Name
ChEMBLCHEMBL2220359
DrugBank
ZINC
PDB chain4eb9 Chain C Residue 402 [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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PDB4eb9 Structural insight into inhibitor of apoptosis proteins recognition by a potent divalent smac-mimetic.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D297 G306 L307 R308 C309 W310 E311 D314 E319 W323
Binding residue
(residue number reindexed from 1)		D43 G52 L53 R54 C55 W56 E57 D60 E65 W69
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.27,IC50=5.4nM
BindingDB: IC50=5.4nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4eb9, PDBe:4eb9, PDBj:4eb9
PDBsum4eb9
PubMed23166698
UniProtQ13490|BIRC2_HUMAN Baculoviral IAP repeat-containing protein 2 (Gene Name=BIRC2)

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