Structure of PDB 2i9p Chain A Binding Site BS01

Receptor Information
>2i9p Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPVGFIGLGNMGNPMAKNLMKHGYPLIIYDVFPDACKEFQDAGEQVVSSP
ADVAEKADRIITMLPTSINAIEAYSGANGILKKVKKGSLLIDSSTIDPAV
SKELAKEVEKMGAVFMDAPVSGGVGAARSGNLTFMVGGVEDEFAAAQELL
GCMGSNVVYCGAVGTGQAAKICNNMLLAISMIGTAEAMNLGIRLGLDPKL
LAKILNMSSGRCWSSDTYNPVPGVMDGVPSANNYQGGFGTTLMAKDLGLA
QDSATSTKSPILLGSLAHQIYRMMCAKGYSKKDFSSVFQFLRE
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 chain2i9p Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2i9p Crystal structure of human hydroxyisobutyrate dehydrogenase complexed with NAD+
Resolution2.55 Å
Binding residue
(original residue number in PDB)		G48 N49 M50 Y68 D69 V70 L103 P104 V159 G161 K209 F277 L281 K284
Binding residue
(residue number reindexed from 1)		G9 N10 M11 Y29 D30 V31 L64 P65 V120 G122 K170 F238 L242 K245
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.31: 3-hydroxyisobutyrate dehydrogenase.
Gene Ontology
Molecular Function
GO:0008442 3-hydroxyisobutyrate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
GO:0051287 NAD binding

View graph for
Molecular Function
External links
PDB RCSB:2i9p, PDBe:2i9p, PDBj:2i9p
PDBsum2i9p
PubMed
UniProtP31937|3HIDH_HUMAN 3-hydroxyisobutyrate dehydrogenase, mitochondrial (Gene Name=HIBADH)

[Back to BioLiP]