Structure of PDB 7bu3 Chain A Binding Site BS02

Receptor Information
>7bu3 Chain A (length=336) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIKSYAAKEAGGELEVYEYDPGELRPQDVEVQVDYCGICHSDLSMIDNE
WGFSQYPLVAGHEVIGRVVALGSAAQDKGLQVGQRVGIGWTARSCGHCDA
CISGNQINCEQGAVPTIMNRGGFAEKLRADWQWVIPLPENIDIESAGPLL
CGGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSN
PAKEQEVLAMGADKVVNSRDPQALKALAGQFDLIINTVNVSLDWQPYFEA
LTYGGNFHTVGAVLTPLSVPAFTLIAGDRSVSGSATGTPYELRKLMRFAA
RSKVAPTTELFPMSKINDAIQHVRDGKARYRVVLKA
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain7bu3 Chain A Residue 402 [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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PDB7bu3 Structural Basis for Broad Substrate Selectivity of Alcohol Dehydrogenase YjgB from Escherichia coli .
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C41 H42 S43 W52 C152 T156 G176 I177 G178 G179 L180 S199 S200 K204 T238 V239 V241 V261 G262 A286 T287 R332
Binding residue
(residue number reindexed from 1)		C40 H41 S42 W51 C151 T155 G175 I176 G177 G178 L179 S198 S199 K203 T237 V238 V240 V260 G261 A285 T286 R331
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.2: alcohol dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0008106 alcohol dehydrogenase (NADP+) activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0006631 fatty acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7bu3, PDBe:7bu3, PDBj:7bu3
PDBsum7bu3
PubMed32455802
UniProtP27250|AHR_ECOLI Aldehyde reductase Ahr (Gene Name=ahr)

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