Structure of PDB 7x3p Chain A Binding Site BS01

Receptor Information
>7x3p Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSSSMADFRKFFAKAKHIVIISGAGVSAESGVPTFRGAGGYWRKWQAQDL
ATPLAFAHNPSRVWEFYHYRREVMGSKEPNAGHRAIAECETRLGKQGRRV
VVITQNIDELHRKAGTKNLLEIHGSLFKTRCTSCGVVAENYKSPICPALS
GKGAPEPGTQDASIPVEKLPRCEEAGCGGLLRPHVVWFGENLDPAILEEV
DRELAHCDLCLVVGTSSVVYPAAMFAPQVAARGVPVAEFNTETTPATNRF
RFHFQGPCGTTLPEALA
Ligand information
Ligand ID8VG
InChIInChI=1S/C31H33F3N6O6S/c1-2-17-36-29(46)26(19-11-15-22(41)16-12-19)38-28(45)23(6-3-4-18-35-24(47)7-5-8-25(42)43)37-27(44)20-9-13-21(14-10-20)30(39-40-30)31(32,33)34/h1,9-16,23,26,41H,3-8,17-18H2,(H,35,47)(H,36,46)(H,37,44)(H,38,45)(H,42,43)/t23-,26-/m0/s1
InChIKeyBSPJSERNTAGWAV-OZXSUGGESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#CCNC(=O)C(c1ccc(cc1)O)NC(=O)C(CCCCNC(=S)CCCC(=O)O)NC(=O)c2ccc(cc2)C3(N=N3)C(F)(F)F
OpenEye OEToolkits 2.0.7C#CCNC(=O)[C@H](c1ccc(cc1)O)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)c2ccc(cc2)C3(N=N3)C(F)(F)F
CACTVS 3.385OC(=O)CCCC(=S)NCCCC[CH](NC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F)C(=O)N[CH](C(=O)NCC#C)c3ccc(O)cc3
CACTVS 3.385OC(=O)CCCC(=S)NCCCC[C@H](NC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F)C(=O)N[C@H](C(=O)NCC#C)c3ccc(O)cc3
FormulaC31 H33 F3 N6 O6 S
Name5-[[(5~{S})-6-[[(1~{S})-1-(4-hydroxyphenyl)-2-oxidanylidene-2-(prop-2-ynylamino)ethyl]amino]-6-oxidanylidene-5-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]carbonylamino]hexyl]amino]-5-sulfanylidene-pentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7x3p Chain A Residue 401 [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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PDB7x3p Crystal structure of human SIRT5 in complex with diazirine inhibitor 9
Resolution1.56 Å
Binding residue
(original residue number in PDB)		Q83 Y102 R105 H158 V221 F223 G224 E225 N226 V254 Y255
Binding residue
(residue number reindexed from 1)		Q48 Y67 R70 H123 V186 F188 G189 E190 N191 V219 Y220
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0036054 protein-malonyllysine demalonylase activity
GO:0036055 protein-succinyllysine desuccinylase activity
GO:0070403 NAD+ binding

View graph for
Molecular Function
External links
PDB RCSB:7x3p, PDBe:7x3p, PDBj:7x3p
PDBsum7x3p
PubMed
UniProtQ9NXA8|SIR5_HUMAN NAD-dependent protein deacylase sirtuin-5, mitochondrial (Gene Name=SIRT5)

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