Structure of PDB 6pfn Chain C Binding Site BS01

Receptor Information
>6pfn Chain C (length=293) Species: 177416 (Francisella tularensis subsp. tularensis SCHU S4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVLVDKNTKVLVQGFTGKNGTFHSEQAIAYGTNIVGGVTPGKGGTTHLDR
PVFNTMAEAVAATGADASVIYVPAPFVKDSAIEVIDSGVKLVVIITEGVP
TLDMLVVKEYLKDKDVRVIGPNCPGIITPGECKIGIMPGHIHMKGKVGII
SRSGTLTYEAVAQTTKLGFGQSTCIGIGGDPIPGMNQIEALKLLENDPQT
EAIILIGEIGGTAEEEAAEYIKHNVTKPVIGYIAGVTAPPGKRMGHAGAI
ISGGKGTAEEKFAAFEAAGIAYTRSPAEIGKKLKEVTGWENLY
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain6pfn Chain C Residue 500 [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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PDB6pfn Succinyl-CoA synthase from Francisella tularensis
Resolution1.76 Å
Binding residue
(original residue number in PDB)		G15 T17 G18 K19 N20 V39 P41 K43 Y72 V73 P74 S81 I96 T97 N123 C124 P125
Binding residue
(residue number reindexed from 1)		G14 T16 G17 K18 N19 V38 P40 K42 Y71 V72 P73 S80 I95 T96 N122 C123 P124
Annotation score3
Enzymatic activity
Enzyme Commision number 6.2.1.5: succinate--CoA ligase (ADP-forming).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004775 succinate-CoA ligase (ADP-forming) activity
GO:0004776 succinate-CoA ligase (GDP-forming) activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006099 tricarboxylic acid cycle
Cellular Component
GO:0009361 succinate-CoA ligase complex (ADP-forming)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6pfn, PDBe:6pfn, PDBj:6pfn
PDBsum6pfn
PubMed
UniProtQ5NHF4

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