Structure of PDB 2q2q Chain E Binding Site BS01

Receptor Information
>2q2q Chain E (length=249) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLKGKTALVTGSTSGIGLGIAQVLARAGANIVLNGFGDPAPALAEIARHG
VKAVHHPADLSDVAQIEALFALAEREFGGVDILVNNAGIQHVAPVEQFPL
ESWDKIIALNLSAVFHGTRLALPGMRARNWGRIINIASVHGLVGSTGKAA
YVAAKHGVVGLTKVVGLETATSNVTCNAICPGWVLTPLVQKQIDDRALQA
QHDLLAEKQPSLAFVTPEHLGELVLFLCSEAGSQVRGAAWNVDGGWLAQ
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 chain2q2q Chain E Residue 300 [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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PDB2q2q Cosubstrate-induced dynamics of D-3-hydroxybutyrate dehydrogenase from Pseudomonas putida.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		G12 T14 S15 G16 I17 F37 D60 L61 N87 A88 G89 L110 S139 Y152 K156 P182 W184 V185 T187 L189 V190
Binding residue
(residue number reindexed from 1)		G11 T13 S14 G15 I16 F36 D59 L60 N86 A87 G88 L109 S138 Y151 K155 P181 W183 V184 T186 L188 V189
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S139 Y152 K156
Catalytic site (residue number reindexed from 1) G15 S138 Y151 K155
Enzyme Commision number 1.1.1.30: 3-hydroxybutyrate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003858 3-hydroxybutyrate dehydrogenase activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:2q2q, PDBe:2q2q, PDBj:2q2q
PDBsum2q2q
PubMed17958702
UniProtQ9AE70

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