Structure of PDB 1nfr Chain A Binding Site BS01
Receptor Information
>1nfr Chain A (length=244) Species:
1773
(Mycobacterium tuberculosis) [
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SGRLTGKVALVSGGARGMGASHVRAMVAEGAKVVFGDILDEEGKAMAAEL
ADAARYVHLDVTQPAQWKAAVDTAVTAFGGLHVLVNNAGILNIGTIEDYA
LTEWQRILDVNLTGVFLGIRAVVKPMKEAGRGSIINISSIEGLAGTVACH
GYTATKFAVRGLTKSTALELGPSGIRVNSIHPGLVKTPMTDWVPEDIFQT
ALGRAAEPVEVSNLVVYLASDESSYSTGAEFVVDGGTVAGLAHN
Ligand information
Ligand ID
NAD
InChI
InChI=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
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1cc(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 3.341
NC(=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 1.5.0
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)O)O)O)O)C(=O)N
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
1nfr Chain A Residue 300 [
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Receptor-Ligand Complex Structure
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PDB
1nfr
Directed evolution approach to a structural genomics project: Rv2002 from Mycobacterium tuberculosis
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
G14 R17 G18 M19 D38 I39 L40 L60 D61 V62 N88 A89 G90 I91 V111 I138 S140 Y153 K157 P183 L185 V186 T188 P189 M190 T191
Binding residue
(residue number reindexed from 1)
G13 R16 G17 M18 D37 I38 L39 L59 D60 V61 N87 A88 G89 I90 V110 I137 S139 Y152 K156 P182 L184 V185 T187 P188 M189 T190
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
G18 S140 Y153 K157
Catalytic site (residue number reindexed from 1)
G17 S139 Y152 K156
Enzyme Commision number
1.1.1.53
: 3alpha(or 20beta)-hydroxysteroid dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491
oxidoreductase activity
GO:0016616
oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0047044
androstan-3-alpha,17-beta-diol dehydrogenase activity
Biological Process
GO:0006706
steroid catabolic process
GO:0008202
steroid metabolic process
Cellular Component
GO:0005886
plasma membrane
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1nfr
,
PDBe:1nfr
,
PDBj:1nfr
PDBsum
1nfr
PubMed
12524453
UniProt
P9WGT1
|HSD_MYCTU 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase (Gene Name=fabG3)
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