Structure of PDB 1pz1 Chain B Binding Site BS01
Receptor Information
>1pz1 Chain B (length=333) Species:
1423
(Bacillus subtilis) [
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MEYTSIADTGIEASRIGLGTWAIGGTMWGGTDEKTSIETIRAALDQGITL
IDTAPAYGFGQSEEIVGKAIKEYMKRDQVILATKTALDWKNNQLFRHANR
ARIVEEVENSLKRLQTDYIDLYQVHWPDPLVPIEETAEVMKELYDAGKIR
AIGVSNFSIEQMDTFRAVAPLHTIQPPYNLFEREMEESVLPYAKDNKITT
LLYGSLCRGLLTGKMTEEYTFEGDDLRNHDPKFQKPRFKEYLSAVNQLDK
LAKTRYGKSVIHLAVRWILDQPGADIALWGARKPGQLEALSEITGWTLNS
EDQKDINTILENTISDPVGPEFMAPPTREEIPG
Ligand information
Ligand ID
NAP
InChI
InChI=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
InChIKey
XJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(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 3.341
NC(=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 3.341
NC(=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 1.5.0
c1cc(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
Formula
C21 H28 N7 O17 P3
Name
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBL
CHEMBL295069
DrugBank
DB03461
ZINC
PDB chain
1pz1 Chain B Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
1pz1
Structural and Catalytic Diversity in the Two Family 11 Aldo-keto Reductases
Resolution
2.2 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 score
4
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
PDBsum
1pz1
PubMed
15019785
UniProt
P80874
|GS69_BACSU Aldo-keto reductase YhdN (Gene Name=yhdN)
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