Structure of PDB 1pz0 Chain A Binding Site BS01

Receptor Information
>1pz0 Chain A (length=311) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKAKLGKSDLQVFPIGLGTNAVGGHNLYPNLNEETGKELVREAIRNGVTM
LDTAYIYGIGRSEELIGEVLREFNREDVVIATKAAHRKQGNDFVFDNSPD
FLKKSVDESLKRLNTDYIDLFYIHFPDEHTPKDEAVNALNEMKKAGKIRS
IGVSNFSLEQLKEANKDGLVDVLQGEYNLLNREAEKTFFPYTKEHNISFI
PYFPLVSGLLAGKYTEDTTFPEGDLRNEQEHFKGERFKENIRKVNKLAPI
AEKHNVDIPHIVLAWYLARPEIDILIPGAKRADQLIDNIKTADVTLSQED
ISFIDKLFAPG
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 chain1pz0 Chain A Residue 313 [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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PDB1pz0 Structural and Catalytic Diversity in the Two Family 11 Aldo-keto Reductases
Resolution2.35 Å
Binding residue
(original residue number in PDB)		H125 Q175 Y203 F204 P205 L206 S208 G209 A212 K214
Binding residue
(residue number reindexed from 1)		H124 Q174 Y202 F203 P204 L205 S207 G208 A211 K213
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D53 Y58 N92 H125
Catalytic site (residue number reindexed from 1) D52 Y57 N91 H124
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Cellular Component
External links
PDB RCSB:1pz0, PDBe:1pz0, PDBj:1pz0
PDBsum1pz0
PubMed15019785
UniProtP46336|IOLS_BACSU Aldo-keto reductase IolS (Gene Name=iolS)

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