Structure of PDB 4ros Chain A Binding Site BS01

Receptor Information
>4ros Chain A (length=318) Species: 419610 (Methylorubrum extorquens PA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARSKIALIGAGQIGGTLAHLAGLKELGDVVLFDIVDGVPQGKALDIAESA
PVDGFDAKYSGASDYSAIAGADVVIVTAGVPRKPGMSRDDLIGINLKVME
AVGAGIKEHAPDAFVICITNPLDAMVWALQKFSGLPTNKVVGMAGVLDSA
RFRHFLAEEFGVSVEDVTAFVLGGHGDDMVPLTRYSTVAGVPLTDLVKLG
WTTQEKLDAMVERTRKGGGEIVNLLKTGSAFYAPAASAIAMAESYLRDKK
RVLPCAAYLDGQYGIDGLYVGVPVVIGENGVERVLEVTFNDDEKAMFEKS
VNSVKGLIEACKSVNDKL
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 chain4ros Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ros Crystal structure of Methylobacterium extorquens malate dehydrogenase complexed with oxaloacetate and adenosine-5-diphosphoribose
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R83 R89 N121 L148 R152 H176 G219
Binding residue
(residue number reindexed from 1)		R82 R88 N120 L147 R151 H175 G218
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R89 D149 R152 H176
Catalytic site (residue number reindexed from 1) R88 D148 R151 H175
Enzyme Commision number 1.1.1.37: malate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004459 L-lactate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0030060 L-malate dehydrogenase (NAD+) activity
Biological Process
GO:0006089 lactate metabolic process
GO:0006090 pyruvate metabolic process
GO:0006099 tricarboxylic acid cycle
GO:0019752 carboxylic acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ros, PDBe:4ros, PDBj:4ros
PDBsum4ros
PubMed
UniProtA9W386|MDH_METEP Malate dehydrogenase (Gene Name=mdh)

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