Structure of PDB 3o4r Chain D Binding Site BS01

Receptor Information
>3o4r Chain D (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPLANKVALVTASTDGIGFAIARRLAQDGAHVVVSSRKQQNVDQAVATLQ
GEGLSVTGTVCHVGKAEDRERLVATAVKLHGGIDILVSNAAVNPFFGSIM
DVTEEVWDKTLDINVKAPALMTKAVVPEMEKRGGGSVVIVSSIAAFSPSP
GFSPYNVSKTALLGLTKTLAIELAPRNIRVNCLAPGLIKTSFSRMLWMDK
EKEESMKETLRIRRLGEPEDCAGIVSFLCSEDASYITGETVVVGGGTPSR
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 chain3o4r Chain D Residue 603 [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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PDB3o4r Crystal Structure of Human Dehydrogenase/Reductase (SDR family) member 4 (DHRS4)
Resolution1.7 Å
Binding residue
(original residue number in PDB)		A39 T41 D42 G43 I44 S63 R64 K65 N68 H89 V90 N116 A118 S169 Y182 K186 I215 T217 F219 S220
Binding residue
(residue number reindexed from 1)		A12 T14 D15 G16 I17 S36 R37 K38 N41 H62 V63 N89 A91 S142 Y155 K159 I188 T190 F192 S193
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G43 S169 F179 Y182 K186 K227
Catalytic site (residue number reindexed from 1) G16 S142 F152 Y155 K159 K200
Enzyme Commision number 1.1.1.184: carbonyl reductase (NADPH).
Gene Ontology
Molecular Function
GO:0000253 3-keto sterol reductase activity
GO:0001758 retinal dehydrogenase activity
GO:0004090 carbonyl reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0018455 alcohol dehydrogenase [NAD(P)+] activity
GO:0033703 3beta-hydroxy-5beta-steroid dehydrogenase activity
GO:0042802 identical protein binding
GO:0052650 all-trans-retinol dehydrogenase (NADP+) activity
Biological Process
GO:0006066 alcohol metabolic process
GO:0008202 steroid metabolic process
GO:0042180 cellular ketone metabolic process
GO:0042572 retinol metabolic process
GO:0042574 retinal metabolic process
GO:2000379 positive regulation of reactive oxygen species metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005739 mitochondrion
GO:0005777 peroxisome
GO:0005778 peroxisomal membrane
GO:0005782 peroxisomal matrix
GO:0005789 endoplasmic reticulum membrane
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3o4r, PDBe:3o4r, PDBj:3o4r
PDBsum3o4r
PubMed
UniProtQ9BTZ2|DHRS4_HUMAN Dehydrogenase/reductase SDR family member 4 (Gene Name=DHRS4)

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