Structure of PDB 2r26 Chain A Binding Site BS02

Receptor Information
>2r26 Chain A (length=381) Species: 2303 (Thermoplasma acidophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEEISKGLEDVNIKWTRLTTIDGNKGILRYGGYSVEDIIASGAQDEEIQY
LFLYGNLPTEQELRKYKETVQKGYKIPDFVINAIRQLPRESDAVAMQMAA
VAAMAASETKFKWNKDTDRDVAAEMIGRMSAITVNVYRHIMNMPAELPKP
SDSYAESFLNAAFGRKATKEEIDAMNTALILYTDHEVPASTTAGLVAVST
LSDMYSGITAALAALKGPLHGGAAEAAIAQFDEIKDPAMVEKWFNDNIIN
GKKRLMGFGHRVYKTYDPRAKIFKGIAEKLSSKKPEVHKVYEIATKLEDF
GIKAFGSKGIYPNTDYFSGIVYMSIGFPLRNNIYTALFALSRVTGWQAHF
IEYVEEQQRLIRPRAVYVGPAERKYVPIAER
Ligand information
Ligand IDCMC
InChIInChI=1S/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(31)25-5-6-52-8-14(32)33)9-45-51(42,43)48-50(40,41)44-7-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,25,31)(H,26,36)(H,32,33)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1
InChIKeyOBUOSIHPWVNVJN-GRFIIANRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
CACTVS 3.370CC(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)NCCSCC(O)=O
OpenEye OEToolkits 1.7.2CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)O)O
OpenEye OEToolkits 1.7.2CC(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)NCCSCC(=O)O)O
CACTVS 3.370CC(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)NCCSCC(O)=O
FormulaC23 H38 N7 O18 P3 S
NameCARBOXYMETHYL COENZYME *A
ChEMBL
DrugBank
ZINCZINC000085534448
PDB chain2r26 Chain A Residue 701 [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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PDB2r26 The Structure of the Ternary Complex of Carboxymethyl Coenzyme A and Oxalateacetate with Citrate Synthase from the Thermophilic Archaeonthermoplasma Acidophilum
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L221 H222 G223 A225 R256 L257 G259 F260 G261 H262 R263 N315 D317
Binding residue
(residue number reindexed from 1)		L219 H220 G221 A223 R254 L255 G257 F258 G259 H260 R261 N313 D315
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S192 H222 H262 R271 D317
Catalytic site (residue number reindexed from 1) S190 H220 H260 R269 D315
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
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2r26, PDBe:2r26, PDBj:2r26
PDBsum2r26
PubMed
UniProtP21553|CISY_THEAC Citrate synthase (Gene Name=gltA)

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