Structure of PDB 2zat Chain A Binding Site BS01

Receptor Information
>2zat Chain A (length=251) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPLENKVALVTASTDGIGLAIARRLAQDGAHVVVSSRKQENVDRTVATLQ
GEGLSVTGTVCHVGKAEDRERLVAMAVNLHGGVDILVSNAAVNPFFGNII
DATEEVWDKILHVNVKATVLMTKAVVPEMEKRGGGSVLIVSSVGAYHPFP
NLGPYNVSKTALLGLTKNLAVELAPRNIRVNCLAPGLIKTNFSQVLWMDK
ARKEYMKESLRIRRLGNPEDCAGIVSFLCSEDASYITGETVVVGGGTASR
L
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 chain2zat Chain A Residue 1261 [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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PDB2zat Molecular basis for peroxisomal localization of tetrameric carbonyl reductase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		A21 T23 D24 G25 I26 S45 R46 K47 N50 H71 N98 A100 V149 S151 Y164 K168 P194 G195 I197 T199 F201 S202
Binding residue
(residue number reindexed from 1)		A12 T14 D15 G16 I17 S36 R37 K38 N41 H62 N89 A91 V140 S142 Y155 K159 P185 G186 I188 T190 F192 S193
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G25 S151 L161 Y164 K168 K209
Catalytic site (residue number reindexed from 1) G16 S142 L152 Y155 K159 K200
Enzyme Commision number 1.1.1.184: carbonyl reductase (NADPH).
1.1.1.300: NADP-retinol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000253 3-keto sterol reductase activity
GO:0004090 carbonyl reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042802 identical protein binding
GO:0052650 all-trans-retinol dehydrogenase (NADP+) activity
Biological Process
GO:0001523 retinoid metabolic process
GO:0008202 steroid metabolic process
GO:0042180 cellular ketone metabolic process
GO:0042572 retinol metabolic process
GO:0042574 retinal metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005777 peroxisome

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2zat, PDBe:2zat, PDBj:2zat
PDBsum2zat
PubMed18334214
UniProtQ8WNV7|DHRS4_PIG Dehydrogenase/reductase SDR family member 4 (Gene Name=DHRS4)

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