Structure of PDB 3f7h Chain B Binding Site BS02

Receptor Information
>3f7h Chain B (length=93) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFC
YGGLQSWKRGDDPWTEHAKWFPGCQFLLRSKGQEYINNIHLTH
Ligand information
Ligand ID419
InChIInChI=1S/C31H42N4O3/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-23-16-17-24(26(23)35)33-29(37)25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-27,32H,16-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23+,24-,26-,27+/m0/s1
InChIKeyBGWQMUKSEXDJIL-PCVPZPMISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)NC(C(=O)N1CCC2C1C(CC2)NC(=O)C(c3ccccc3)c4ccccc4)C(C)(C)C)NC
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)C(c3ccccc3)c4ccccc4)C(C)(C)C)NC
CACTVS 3.341CN[CH](C)C(=O)N[CH](C(=O)N1CC[CH]2CC[CH](NC(=O)C(c3ccccc3)c4ccccc4)[CH]12)C(C)(C)C
CACTVS 3.341CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c4ccccc4)[C@@H]12)C(C)(C)C
ACDLabs 10.04O=C(NC(C(=O)N4C3C(NC(=O)C(c1ccccc1)c2ccccc2)CCC3CC4)C(C)(C)C)C(NC)C
FormulaC31 H42 N4 O3
NameN-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide
ChEMBLCHEMBL479725
DrugBank
ZINCZINC000043203968
PDB chain3f7h Chain B Residue 1 [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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PDB3f7h Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K121 V122 R123 G130 L131 Q132 S133 W134 D138 E143 W147
Binding residue
(residue number reindexed from 1)		K44 V45 R46 G53 L54 Q55 S56 W57 D61 E66 W70
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F81
Catalytic site (residue number reindexed from 1) F4
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:3f7h, PDBe:3f7h, PDBj:3f7h
PDBsum3f7h
PubMed19228017
UniProtQ96CA5|BIRC7_HUMAN Baculoviral IAP repeat-containing protein 7 (Gene Name=BIRC7)

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