Structure of PDB 2nyr Chain B Binding Site BS01

Receptor Information
>2nyr Chain B (length=258) 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
DRELAHCDLCLVVGTSSVVYPAAMFAPQVAARGVPVAEFNTRFHFQGPCG
TTLPEALA
Ligand information
Ligand IDSVR
InChIInChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
InChIKeyFIAFUQMPZJWCLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)c1c2c(cc(c1)S(=O)(=O)O)c(ccc2NC(=O)c3cc(c(cc3)C)NC(=O)c4cc(ccc4)NC(=O)Nc5cccc(c5)C(=O)Nc6c(ccc(c6)C(=O)Nc7ccc(c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C)S(=O)(=O)O
OpenEye OEToolkits 1.7.2Cc1ccc(cc1NC(=O)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc7ccc(c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
CACTVS 3.370Cc1ccc(cc1NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6cc(cc(c56)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)c2)C(=O)Nc7ccc(c8cc(cc(c78)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
FormulaC51 H40 N6 O23 S6
Name8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID;
SURAMIN
ChEMBLCHEMBL265502
DrugBankDB04786
ZINC
PDB chain2nyr Chain B 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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PDB2nyr Structural basis of inhibition of the human NAD+-dependent deacetylase SIRT5 by suramin.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		F70 R71 A86 Y102 R105 H158 V221 F223 G224 E225 N226 L232 V254 Y255
Binding residue
(residue number reindexed from 1)		F35 R36 A51 Y67 R70 H123 V186 F188 G189 E190 N191 L197 V219 Y220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.66,IC50=22uM
BindingDB: IC50=25000nM
Enzymatic activity
Catalytic site (original residue number in PDB) P68 T69 F70 R71 N141 D143 H158
Catalytic site (residue number reindexed from 1) P33 T34 F35 R36 N106 D108 H123
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:2nyr, PDBe:2nyr, PDBj:2nyr
PDBsum2nyr
PubMed17355872
UniProtQ9NXA8|SIR5_HUMAN NAD-dependent protein deacylase sirtuin-5, mitochondrial (Gene Name=SIRT5)

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