Structure of PDB 1b8v Chain A Binding Site BS01
Receptor Information
>1b8v Chain A (length=327) Species:
87645
(Aquaspirillum arcticum) [
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KTPMRVAVTGAAGQICYSLLFRIANGDMLGKDQPVILQLLEIPNEKAQKA
LQGVMMEIDDCAFPLLAGMTAHADPMTAFKDADVALLVGARPRGPGMERK
DLLEANAQIFTVQGKAIDAVASRNIKVLVVGNPANTNAYIAMKSAPSLPA
KNFTAMLRLDHNRALSQIAAKTGKPVSSIEKLFVWGNHSPTMYADYRYAQ
IDGASVKDMINDDAWNRDTFLPTVGKRGAAIIDARGVSSAASAANAAIDH
IHDWVLGTAGKWTTMGIPSDGSYGIPEGVIFGFPVTTENGEYKIVQGLSI
DAFSQERINVTLNELLEEQNGVQHLLG
Ligand information
Ligand ID
NAD
InChI
InChI=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
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC(=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 1.5.0
c1cc(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 3.341
NC(=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 1.5.0
c1cc(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
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
1b8v Chain A Residue 334 [
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Receptor-Ligand Complex Structure
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PDB
1b8v
Structural basis for cold adaptation. Sequence, biochemical properties, and crystal structure of malate dehydrogenase from a psychrophile Aquaspirillium arcticum.
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
G12 G15 Q16 I17 E43 I44 V90 G91 V132 G133 N134 M158 H190
Binding residue
(residue number reindexed from 1)
G10 G13 Q14 I15 E41 I42 V88 G89 V130 G131 N132 M156 H188
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
D162 H190
Catalytic site (residue number reindexed from 1)
D160 H188
Enzyme Commision number
1.1.1.37
: malate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824
catalytic activity
GO:0016491
oxidoreductase activity
GO:0016615
malate dehydrogenase 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:0006099
tricarboxylic acid cycle
GO:0006107
oxaloacetate metabolic process
GO:0006108
malate metabolic process
GO:0006734
NADH metabolic process
GO:0019752
carboxylic acid metabolic process
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1b8v
,
PDBe:1b8v
,
PDBj:1b8v
PDBsum
1b8v
PubMed
10206992
UniProt
Q9ZF99
|MDH_AQUAR Malate dehydrogenase (Gene Name=mdh)
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