Structure of PDB 1pz1 Chain B Binding Site BS01

Receptor Information
>1pz1 Chain B (length=333) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEYTSIADTGIEASRIGLGTWAIGGTMWGGTDEKTSIETIRAALDQGITL
IDTAPAYGFGQSEEIVGKAIKEYMKRDQVILATKTALDWKNNQLFRHANR
ARIVEEVENSLKRLQTDYIDLYQVHWPDPLVPIEETAEVMKELYDAGKIR
AIGVSNFSIEQMDTFRAVAPLHTIQPPYNLFEREMEESVLPYAKDNKITT
LLYGSLCRGLLTGKMTEEYTFEGDDLRNHDPKFQKPRFKEYLSAVNQLDK
LAKTRYGKSVIHLAVRWILDQPGADIALWGARKPGQLEALSEITGWTLNS
EDQKDINTILENTISDPVGPEFMAPPTREEIPG
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 chain1pz1 Chain B Residue 501 [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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PDB1pz1 Structural and Catalytic Diversity in the Two Family 11 Aldo-keto Reductases
Resolution2.2 Å
Binding residue
(original residue number in PDB)
G19 T20 W21 W28 Y57 Q175 Y203 G204 L206 R208 T212 K214 R227 G280 R282 Q286
Binding residue
(residue number reindexed from 1)
G19 T20 W21 W28 Y57 Q175 Y203 G204 L206 R208 T212 K214 R227 G280 R282 Q286
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D52 Y57 K90 Q93 H125
Catalytic site (residue number reindexed from 1) D52 Y57 K90 Q93 H125
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:1pz1, PDBe:1pz1, PDBj:1pz1
PDBsum1pz1
PubMed15019785
UniProtP80874|GS69_BACSU Aldo-keto reductase YhdN (Gene Name=yhdN)

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