Structure of PDB 1afs Chain A Binding Site BS01
Receptor Information
>1afs Chain A (length=319) Species:
10116
(Rattus norvegicus) [
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MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFD
SAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLE
KTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEA
MEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQS
KMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQ
TPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLN
RNFRYNNAKYFDDHPNHPF
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
1afs Chain A Residue 324 [
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Receptor-Ligand Complex Structure
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PDB
1afs
Steroid recognition and regulation of hormone action: crystal structure of testosterone and NADP+ bound to 3 alpha-hydroxysteroid/dihydrodiol dehydrogenase.
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
G22 T24 D50 Y55 H117 N167 Q190 Y216 C217 L219 S221 S222 A253 R270 S271 R276 E279 L280
Binding residue
(residue number reindexed from 1)
G22 T24 D50 Y55 H117 N167 Q190 Y216 C217 L219 S221 S222 A253 R270 S271 R276 E279 L280
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1)
D50 Y55 K84 H117
Enzyme Commision number
1.1.1.50
: 3alpha-hydroxysteroid 3-dehydrogenase (Si-specific).
Gene Ontology
Molecular Function
GO:0004032
aldose reductase (NADPH) activity
GO:0016229
steroid dehydrogenase activity
GO:0016491
oxidoreductase activity
GO:0032052
bile acid binding
GO:0047023
androsterone dehydrogenase activity
GO:0047042
androsterone dehydrogenase (B-specific) activity
GO:0047086
ketosteroid monooxygenase activity
Biological Process
GO:0006693
prostaglandin metabolic process
GO:0008202
steroid metabolic process
GO:0021766
hippocampus development
GO:0042448
progesterone metabolic process
GO:0044597
daunorubicin metabolic process
GO:0044598
doxorubicin metabolic process
Cellular Component
GO:0005737
cytoplasm
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:1afs
,
PDBe:1afs
,
PDBj:1afs
PDBsum
1afs
PubMed
9261071
UniProt
P23457
|DIDH_RAT 3-alpha-hydroxysteroid dehydrogenase (Gene Name=Akr1c9)
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