Structure of PDB 6ujk Chain A Binding Site BS01

Receptor Information
>6ujk Chain A (length=246) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMKTKDAVAVVTGGASGLGLATTKRLLDAGAQVVVVDLRGDDVVGGLGDR
ARFAQADVTDEAAVSNALELADSLGPVRVVVNCAGTGNAIRVLSRDGVFP
LAAFRKIVDINLVGTFNVLRLGAERIAKTEPIGEERGVIINTASVAAFDG
QIGQAAYSASKGGVVGMTLPIARDLASKLIRVVTIAPGLFDTPLLAAKAS
LGQQVPHPSRLGNPDEYGALVLHIIENPMLNGEVIRLDGAIRMAPR
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 chain6ujk Chain A Residue 301 [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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PDB6ujk Crystal Structure of a Probable short-chain type dehydrogenase/reductase (Rv1144) from Mycobacterium tuberculosis with bound NAD
Resolution1.2 Å
Binding residue
(original residue number in PDB)		G12 S15 G16 L17 D36 L37 D56 V57 C82 A83 T141 S143 Y156 K160 G187 F189 T191 L193
Binding residue
(residue number reindexed from 1)		G13 S16 G17 L18 D37 L38 D57 V58 C83 A84 T142 S144 Y157 K161 G188 F190 T192 L194
Annotation score4
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:6ujk, PDBe:6ujk, PDBj:6ujk
PDBsum6ujk
PubMed
UniProtP9WGQ7|Y1144_MYCTU Uncharacterized oxidoreductase Rv1144 (Gene Name=Rv1144)

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