Structure of PDB 3o4r Chain C Binding Site BS01

Receptor Information
>3o4r Chain C (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRDPLANKVALVTASTDGIGFAIARRLAQDGAHVVVSSRKQQNVDQAVAT
LQGEGLSVTGTVCHVGKAEDRERLVATAVKLHGGIDILVSNAAVNPFFGS
IMDVTEEVWDKTLDINVKAPALMTKAVVPEMEKRGGGSVVIVSSIAAFSP
SPGFSPYNVSKTALLGLTKTLAIELAPRNIRVNCLAPGLIKTSFSRMLWM
DKEKEESMKETLRIRRLGEPEDCAGIVSFLCSEDASYITGETVVVGGGTP
SRL
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 C Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 N116 A118 S169 Y182 K186 G213 I215 T217 F219
Binding residue
(residue number reindexed from 1)		A14 T16 D17 G18 I19 S38 R39 K40 N43 H64 N91 A93 S144 Y157 K161 G188 I190 T192 F194
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G43 S169 F179 Y182 K186 K227
Catalytic site (residue number reindexed from 1) G18 S144 F154 Y157 K161 K202
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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)

[Back to BioLiP]