Structure of PDB 2h12 Chain B Binding Site BS01

Receptor Information
>2h12 Chain B (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 IDOAA
InChIInChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1
InChIKeyKHPXUQMNIQBQEV-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)CC(=O)C(=O)O
OpenEye OEToolkits 1.5.0C(C(=O)C(=O)O)C(=O)[O-]
CACTVS 3.341OC(=O)C(=O)CC([O-])=O
FormulaC4 H3 O5
NameOXALOACETATE ION
ChEMBL
DrugBankDB02637
ZINC
PDB chain2h12 Chain B Residue 5008 [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)		H237 N240 H313 R322 R396
Binding residue
(residue number reindexed from 1)		H227 N230 H303 R312 R386
Annotation score5
Binding affinityMOAD: Kd=21.1uM
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

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Molecular Function
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Biological Process
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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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