Structure of PDB 2c6x Chain A Binding Site BS01

Receptor Information
>2c6x Chain A (length=363) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHYGLKGITCVETSISHIDGEKGRLIYRGHHAKDIALNHSFEEAAYLILF
GKLPSTEELQVFKDKLAAERNLPEHIERLIQSLPNNMDDMSVLRTVVSAL
GENTYTFHPKTEEAIRLIAITPSIIAYRKRWTRGEQAIAPSSQYGHVENY
YYMLTGEQPSEAKKKALETYMILATEHGMNASTFSARVTLSTESDLVSAV
TAALGTMKGPLHGGAPSAVTKMLEDIGEKEHAEAYLKEKLEKGERLMGFG
HRVYKTKDPRAEALRQKAEEVAGNDRDLDLALHVEAEAIRLLEIYKPGRK
LYTNVEFYAAAVMRAIDFDDELFTPTFSASRMVGWCAHVLEQAENNMIFR
PSAQYTGAIPEEV
Ligand information
Ligand IDCOZ
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-HDCXRZRFSA-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
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
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
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
ChEMBL
DrugBank
ZINCZINC000008215426
PDB chain2c6x Chain A Residue 1365 [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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PDB2c6x Domain Closure in Citrate Synthases Adapted to the Range of Biological Temperatures
Resolution3.4 Å
Binding residue
(original residue number in PDB)		R246 L247 M248 F250 G251 K297 R300 L302 E307
Binding residue
(residue number reindexed from 1)		R245 L246 M247 F249 G250 K296 R299 L301 E306
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S183 H213 H252 R261 E307
Catalytic site (residue number reindexed from 1) S182 H212 H251 R260 E306
Enzyme Commision number 2.3.3.16: citrate synthase (unknown stereospecificity).
Gene Ontology
Molecular Function
GO:0004108 citrate (Si)-synthase activity
GO:0016740 transferase activity
GO:0036440 citrate synthase activity
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006099 tricarboxylic acid cycle

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2c6x, PDBe:2c6x, PDBj:2c6x
PDBsum2c6x
PubMed
UniProtP39119|CISY_BACSU Citrate synthase 1 (Gene Name=citA)

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