Structure of PDB 6ih6 Chain A Binding Site BS01

Receptor Information
>6ih6 Chain A (length=330) Species: 1094341 (Ralstonia sp. 4506) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKPKVVLTHWVHPEIIELLSASADVIPNTTRETLPRSEVIARAKDADALM
AFMPDSIDSAFLEECPKLRVIGAALKGYDNFDVNACTRHGVWLTIVPDLL
TIPTAELTIGLLLGLTRHMLEGDRQIRSGHFQGWRPTLYGSGLTGKTLGI
RGMGAVGRAIAQRLAGFEMNLLYCDRIPLNAEQEKAWHVQRVTLDELLEK
CDYVVPAVPMAAETLHLIDATALAKMKTGSYLINACRGSVVDENAVIAAL
ASGKLAGYAADVFEMEEWIRADRPQAIPKALLDNTAQTFFTPHLGSAVKE
VRLEIERQAAMNIIQALAGEKPMGAINQPY
Ligand information
Ligand IDA7R
InChIInChI=1S/C20H27N5O15P2/c21-12-3-5-25(20(31)23-12)19-16(29)14(27)11(39-19)8-37-42(34,35)40-41(32,33)36-7-10-13(26)15(28)18(38-10)24-4-1-2-9(6-24)17(22)30/h1-6,10-11,13-16,18-19,26-29H,7-8H2,(H5-,21,22,23,30,31,32,33,34,35)/p+1/t10-,11-,13+,14+,15+,16+,18-,19-/m0/s1
InChIKeyCRWNYXSXULHVKY-JKHXZYGESA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O)O)O)C(=O)N
CACTVS 3.385NC(=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)N4C=CC(=NC4=O)N)[C@@H](O)[C@H]2O
CACTVS 3.385NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=NC4=O)N)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.6c1cc(c[n+](c1)[C@@H]2[C@@H]([C@@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@H]([C@H]([C@H](O3)N4C=CC(=NC4=O)N)O)O)O)O)C(=O)N
FormulaC20 H28 N5 O15 P2
Name[[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain6ih6 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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PDB6ih6 Structural Insights into Phosphite Dehydrogenase Variants Favoring a Non-natural Redox Cofactor
Resolution2.491 Å
Binding residue
(original residue number in PDB)
T104 R151 G154 A155 V156 D175 A207 V208 P209 T214 A235 C236 R237
Binding residue
(residue number reindexed from 1)
T104 R151 G154 A155 V156 D175 A207 V208 P209 T214 A235 C236 R237
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008465 hydroxypyruvate reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0030267 glyoxylate reductase (NADPH) activity
GO:0051287 NAD binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function

View graph for
Cellular Component
External links
PDB RCSB:6ih6, PDBe:6ih6, PDBj:6ih6
PDBsum6ih6
PubMed
UniProtG4XDR8

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