Structure of PDB 1nff Chain B Binding Site BS01

Receptor Information
>1nff Chain B (length=244) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGRLTGKVALVSGGARGMGASHVRAMVAEGAKVVFGDILDEEGKAMAAEL
ADAARYVHLDVTQPAQWKAAVDTAVTAFGGLHVLVNNAGILNIGTIEDYA
LTEWQRILDVNLTGVFLGIRAVVKPMKEAGRGSIINISSIEGLAGTVACH
GYTATKFAVRGLTKSTALELGPSGIRVNSIHPGLVKTPMTDWVPEDIFQT
ALGRAAEPVEVSNLVVYLASDESSYSTGAEFVVDGGTVAGLAHN
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 chain1nff Chain B Residue 2300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nff Directed evolution approach to a structural genomics project: Rv2002 from Mycobacterium tuberculosis
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G14 R17 G18 M19 D38 L40 L60 D61 V62 N88 A89 G90 I91 I138 S140 Y153 K157 P183 V186 T188 P189 M190 T191
Binding residue
(residue number reindexed from 1)		G13 R16 G17 M18 D37 L39 L59 D60 V61 N87 A88 G89 I90 I137 S139 Y152 K156 P182 V185 T187 P188 M189 T190
Annotation score4
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1nff, PDBe:1nff, PDBj:1nff
PDBsum1nff
PubMed12524453
UniProtP9WGT1|HSD_MYCTU 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase (Gene Name=fabG3)

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