Structure of PDB 4i5i Chain A Binding Site BS01

Receptor Information
>4i5i Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTIEDAVKLLQECKKIIVLTGAGVSVSCGIPDFRSRDGIYARLAVDFPDL
PDPQAMFDIEYFRKDPRPFFKFAKEIYPGQFQPSLCHKFIALSDKEGKLL
RNYTQNIDTLEQVAGIQRIIQCHGSFATASCLICKYKVDCEAVRGDIFNQ
VVPRCPRCPADEPLAIMKPEIVFFGENLPEQFHRAMKYDKDEVDLLIVIG
SSLKVRPVALIPSSIPHEVPQILINREPLPHLHFDVELLGDCDVIINELC
HRLGGEYAKLCCNPVKLSEITE
Ligand information
Ligand ID4I5
InChIInChI=1S/C14H15ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5-7,10,17H,1-4H2,(H2,16,18)/t10-/m0/s1
InChIKeyABIVOOWWGYJNLV-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC(=O)[C@H]1CCCCc2c1[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c([nH]2)C(CCCC3)C(=O)N
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c([nH]2)[C@H](CCCC3)C(=O)N
CACTVS 3.370NC(=O)[CH]1CCCCc2c1[nH]c3ccc(Cl)cc23
ACDLabs 12.01Clc2cc1c3c(nc1cc2)C(C(=O)N)CCCC3
FormulaC14 H15 Cl N2 O
Name(6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide
ChEMBLCHEMBL198609
DrugBank
ZINCZINC000000499303
PDB chain4i5i Chain A Residue 601 [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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PDB4i5i The 2.5 angstrom crystal structure of the SIRT1 catalytic domain bound to nicotinamide adenine dinucleotide (NAD+) and an indole (EX527 analogue) reveals a novel mechanism of histone deacetylase inhibition.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P271 F273 F297 Q345 N346 I347 D348 I411 F413
Binding residue
(residue number reindexed from 1)		P31 F33 F57 Q105 N106 I107 D108 I171 F173
Annotation score1
Binding affinityBindingDB: IC50=652nM
Enzymatic activity
Catalytic site (original residue number in PDB) P271 D272 F273 R274 N346 D348 H363
Catalytic site (residue number reindexed from 1) P31 D32 F33 R34 N106 D108 H123
Enzyme Commision number 2.3.1.-
2.3.1.286: protein acetyllysine N-acetyltransferase.
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:4i5i, PDBe:4i5i, PDBj:4i5i
PDBsum4i5i
PubMed23311358
UniProtQ96EB6|SIR1_HUMAN NAD-dependent protein deacetylase sirtuin-1 (Gene Name=SIRT1)

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