Structure of PDB 1fk8 Chain B Binding Site BS01

Receptor Information
>1fk8 Chain B (length=236) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSIIVISGCATGIGAATRKVLEAAGHQIVGIDIRDAEVIADLSTAEGRKQ
AIADVLAKCSKGMDGLVLCAGLGPQTKVLGNVVSVNYFGATELMDAFLPA
LKKGHQPAAVVISSVASAHLAFDKNPLALALEAGEEAKARAIVEHAGEQG
GNLAYAGSKNALTVAVRKRAAAWGEAGVRLNTIAPGAFVPPMGRRAEPSE
MASVIAFLMSPAASYVHGAQIVIDGGIDAVMRPTQF
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1fk8 Chain B Residue 1800 [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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PDB1fk8 The crystal structure of 3alpha -hydroxysteroid dehydrogenase/carbonyl reductase from Comamonas testosteroni shows a novel oligomerization pattern within the short chain dehydrogenase/reductase family.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G1008 A1010 T1011 G1012 I1013 D1032 I1033 A1040 D1041 L1042 C1069 A1070 G1071 L1072 V1085 I1112 S1114 Y1155 K1159 P1185 A1187
Binding residue
(residue number reindexed from 1)		G8 A10 T11 G12 I13 D32 I33 A40 D41 L42 C69 A70 G71 L72 V85 I112 S114 Y155 K159 P185 A187
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.50: 3alpha-hydroxysteroid 3-dehydrogenase (Si-specific).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0047042 androsterone dehydrogenase (B-specific) activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1fk8, PDBe:1fk8, PDBj:1fk8
PDBsum1fk8
PubMed11007791
UniProtP80702|DIDH_COMTE 3-alpha-hydroxysteroid dehydrogenase/carbonyl reductase (Gene Name=hsdA)

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