Structure of PDB 3oz1 Chain A Binding Site BS02

Receptor Information

>3oz1 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]

FSISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFC
CDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRYPHLLEQ
LLS

Ligand information

Ligand ID

BMB

InChI

InChI=1S/C37H47N5O3/c1-3-31(38-2)35(43)41-34-29(23-24-39-25-26-13-7-4-8-14-26)19-20-30-21-22-32(42(30)37(34)45)36(44)40-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,29-34,38-39H,3,19-25H2,1-2H3,(H,40,44)(H,41,43)/t29-,30+,31+,32+,34+/m1/s1

InChIKey

NVNDSZWHCFDEAR-UCDLYESDSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCNCc5ccccc5)NC
CACTVS 3.370	CC[CH](NC)C(=O)N[CH]1[CH](CCNCc2ccccc2)CC[CH]3CC[CH](N3C1=O)C(=O)NC(c4ccccc4)c5ccccc5
OpenEye OEToolkits 1.7.0	CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCNCc5ccccc5)NC
CACTVS 3.370	CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2)CC[C@H]3CC[C@H](N3C1=O)C(=O)NC(c4ccccc4)c5ccccc5
ACDLabs 12.01	O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(NC)CC)C(CCC3CC4)CCNCc5ccccc5

Formula

C37 H47 N5 O3

Name

(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide

PDB chain

3oz1 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3oz1 Recognition of Smac-mimetic compounds by the BIR3 domain of cIAP1
Resolution	3.0 Å
Binding residue (original residue number in PDB)	D297 G306 L307 R308 C309 W310 E311 D314 W323 L353
Binding residue (residue number reindexed from 1)	D45 G54 L55 R56 C57 W58 E59 D62 W71 L101
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.70,IC50<2nM BindingDB: IC50=<2nM

Enzymatic activity

Enzyme Commision number

2.3.2.27: RING-type E3 ubiquitin transferase.

External links

PDB	RCSB:3oz1, PDBe:3oz1, PDBj:3oz1
PDBsum	3oz1
PubMed	20954235
UniProt	Q13490\|BIRC2_HUMAN Baculoviral IAP repeat-containing protein 2 (Gene Name=BIRC2)

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