Structure of PDB 5je8 Chain A Binding Site BS01

Receptor Information
>5je8 Chain A (length=291) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKIGFIGLGNMGLPMSKNLVKSGYTVYGVDLNKEAEASFEKEGGIIGLS
ISKLAETCDVVFTSLPSPRAVEAVYFGAEGLFENGHSNVVFIDTSTVSPQ
LNKQLEEAAKEKKVDFLAAPVSGGVIGAENRTLTFMVGGSKDVYEKTESI
MGVLGANIFHVSEQIDSGTTVKLINNLLIGFYTAGVSEALTLAKKNNMDL
DKMFDILNVSYGQSRIYERNYKSFIAPENYEPGFTVNLLKKDLGFAVDLA
KESELHLPVSEMLLNVYDEASQAGYGENDMAALYKKVSEQL
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 chain5je8 Chain A Residue 401 [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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PDB5je8 Structural and biochemical characterization of the Bacillus cereus 3-hydroxyisobutyrate dehydrogenase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G10 N11 M12 D31 L32 L65 P66 V74 S95 T96 V121 L238
Binding residue
(residue number reindexed from 1)		G10 N11 M12 D31 L32 L65 P66 V74 S95 T96 V121 L238
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.31: 3-hydroxyisobutyrate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008442 3-hydroxyisobutyrate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0016054 organic acid catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5je8, PDBe:5je8, PDBj:5je8
PDBsum5je8
PubMed27120461
UniProtQ81DR6

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