Structure of PDB 2i3i Chain A Binding Site BS02

Receptor Information
>2i3i Chain A (length=90) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFC
YGGLQSWKRGDDPWTEHAKWFPGCQFLLRSKGQEYINNIH
Ligand information
Ligand ID618
InChIInChI=1S/C25H32N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-12,14,16,18,20-21,26H,13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18+,20+,21+/m0/s1
InChIKeyWIYCWFZPNIUIGJ-RCVZYCBYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN[C@@H](C)C(=O)N[C@@H]1C=CC[C@H]2SC(C)(C)[C@H](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4
CACTVS 3.341CN[CH](C)C(=O)N[CH]1C=CC[CH]2SC(C)(C)[CH](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4
ACDLabs 10.04O=C4N3C(C(=O)Nc2cc(nn2c1ccccc1)C)C(SC3CC=CC4NC(=O)C(NC)C)(C)C
OpenEye OEToolkits 1.5.0Cc1cc(n(n1)c2ccccc2)NC(=O)[C@@H]3C(S[C@H]4N3C(=O)[C@@H](C=CC4)NC(=O)[C@H](C)NC)(C)C
OpenEye OEToolkits 1.5.0Cc1cc(n(n1)c2ccccc2)NC(=O)C3C(SC4N3C(=O)C(C=CC4)NC(=O)C(C)NC)(C)C
FormulaC25 H32 N6 O3 S
Name(3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A-HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000058650463
PDB chain2i3i Chain A Residue 501 [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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PDB2i3i Design, synthesis, and biological activity of a potent Smac mimetic that sensitizes cancer cells to apoptosis by antagonizing IAPs.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K121 V122 R123 G130 L131 Q132 S133 W134 D138 E143 W147 F148
Binding residue
(residue number reindexed from 1)		K44 V45 R46 G53 L54 Q55 S56 W57 D61 E66 W70 F71
Annotation score1
Binding affinityMOAD: Ki=0.05uM
PDBbind-CN: -logKd/Ki=7.30,Ki=0.05uM
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:2i3i, PDBe:2i3i, PDBj:2i3i
PDBsum2i3i
PubMed17168540
UniProtQ96CA5|BIRC7_HUMAN Baculoviral IAP repeat-containing protein 7 (Gene Name=BIRC7)

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