Structure of PDB 5mh6 Chain A Binding Site BS04

Receptor Information
>5mh6 Chain A (length=306) Species: 523841 (Haloferax mediterranei ATCC 33500) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IERLAVDESVGRAMPPQRFIEALSDLGVPVEFAGEDEQFGPGDAVASFGH
RDAFLDADWVHCIRAGYDEFPVGVYEEAGTYLTNSTGIHGTTVGETVAGY
MLTFARRLHAYRDAQHDHAWDLPRYEEPFTLAGERVCVVGLGTLGRGVVD
RAAALGMEVVGVRRSGDPVDNVSTVYTPDRLHEAIADARFVVLATPLTDE
TEGMVAAPEFETMREDASLVNVARGPVVVESDLVAALDSGDIAGAALDVF
SEEPLPEDSPLWDFEDVLITPHVSAATSKYHEDVAALIRENIEKIATGDE
LTNRVV
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 chain5mh6 Chain A Residue 415 [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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PDB5mh6 Productive ternary complexes of D-2-hydroxyacid dehydrogenase provide insights into the chiral specificity of its reaction mechanism
Resolution1.35 Å
Binding residue
(original residue number in PDB)		A67 G68 T88 H91 G144 T145 L146 R166 P198 T203 V224 A225 R226 H274 S276
Binding residue
(residue number reindexed from 1)		A65 G66 T86 H89 G142 T143 L144 R164 P196 T201 V222 A223 R224 H272 S274
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0031406 carboxylic acid binding
GO:0051287 NAD binding
GO:0070402 NADPH binding
GO:0070404 NADH binding
Biological Process
GO:0019752 carboxylic acid metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5mh6, PDBe:5mh6, PDBj:5mh6
PDBsum5mh6
PubMed
UniProtQ2VEQ7|DDH_HALMT D-2-hydroxyacid dehydrogenase (Gene Name=ddh)

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