Structure of PDB 2h12 Chain C Binding Site BS02

Receptor Information
>2h12 Chain C (length=426) Species: 435 (Acetobacter aceti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STATISVDGKSAEMPVLSGTLGPDVIDIRKLPAQLGVFTFDPGYGETAAC
NSKITFIDGDKGVLLHRGYPIAQLAENASYEEVIYLLLNGELPNKAQYDT
FTNTLTNHTLLHEQIRNFFNGFRRDAHPMAILCGTVGALSAFYPDANDIA
IPANRDLAAMRLIAKIPTIAAWAYKYTQGEAFIYPRNDLNYAENFLSMMF
ARMSEPYKVNPVLARAMNRILILHADHEQNASTSTVRLAGSTGANPFACI
AAGIAALWGPAHGGANEAVLKMLARIGKKENIPAFIAQVKDKNSGVKLMG
FGHRVYKNFDPRAKIMQQTCHEVLTELGIKDDPLLDLAVELEKIALSDDY
FVQRKLYPNVDFYSGIILKAMGIPTSMFTVLFAVARTTGWVSQWKEMIEE
PGQRISRPRQLYIGAPQRDYVPLAKR
Ligand information
Ligand IDCMX
InChIInChI=1S/C23H38N7O18P3/c1-23(2,18(35)21(36)26-7-5-13(31)25-6-3-4-14(32)33)9-45-51(42,43)48-50(40,41)44-8-12-17(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
InChIKeySKRDARVCOPFVCP-GRFIIANRSA-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)NCCCC(=O)O)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)NCCCC(=O)O)O
ACDLabs 10.04O=C(O)CCCNC(=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 3.341CC(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)NCCCC(O)=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)NCCCC(O)=O
FormulaC23 H38 N7 O18 P3
NameCARBOXYMETHYLDETHIA COENZYME *A
ChEMBL
DrugBank
ZINCZINC000098208748
PDB chain2h12 Chain C Residue 5003 [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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PDB2h12 Structure of a NADH-insensitive hexameric citrate synthase that resists acid inactivation.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		A271 H272 A275 K307 L308 G310 F311 G312 H313 R314 Y360 R364 L366 N369 D371
Binding residue
(residue number reindexed from 1)		A261 H262 A265 K297 L298 G300 F301 G302 H303 R304 Y350 R354 L356 N359 D361
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S242 H272 H313 R322 D371
Catalytic site (residue number reindexed from 1) S232 H262 H303 R312 D361
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:0006099 tricarboxylic acid cycle
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2h12, PDBe:2h12, PDBj:2h12
PDBsum2h12
PubMed17087502
UniProtP20901|CISY_ACEAC Citrate synthase (Gene Name=aarA)

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