Structure of PDB 3gvh Chain A Binding Site BS01

Receptor Information
>3gvh Chain A (length=318) Species: 359391 (Brucella abortus 2308) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARNKIALIGSGMIGGTLAHLAGLKELGDVVLFDIAEGTPQGKGLDIAESS
PVDGFDAKFTGANDYAAIEGADVVIVTAGVPRKPGMSRDDLLGINLKVME
QVGAGIKKYAPEAFVICITNPLDAMVWALQKFSGLPAHKVVGMAGVLDSA
RFRYFLSEEFNVSVEDVTVFVLGGHGDSMVPLARYSTVAGIPLPDLVKMG
WTSQDKLDKIIQRTRDGGAEIVGLLKTGSAFYAPAASAIQMAESYLKDKK
RVLPVAAQLSGQYGVKDMYVGVPTVIGANGVERIIEIDLDKDEKAQFDKS
VASVAGLCEACIGIAPSL
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3gvh Chain A Residue 400 [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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PDB3gvh Crystal structure of Lactate/malate dehydrogenase from Brucella melitensis
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G12 I14 D34 I35 T78 A79 I119 N121 M144 L148 H176
Binding residue
(residue number reindexed from 1)		G11 I13 D33 I34 T77 A78 I118 N120 M143 L147 H175
Annotation score4
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:3gvh, PDBe:3gvh, PDBj:3gvh
PDBsum3gvh
PubMed
UniProtQ2YLR9|MDH_BRUA2 Malate dehydrogenase (Gene Name=mdh)

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