Structure of PDB 7k73 Chain C Binding Site BS01

Receptor Information
>7k73 Chain C (length=268) Species: 1766 (Mycolicibacterium fortuitum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGLLEGKRILVTGIITDSSIAFHIAKVAQEAGAELVLTGFDRMKLIQRIA
DRLPKPAPLLELDVQNEEHLASLADRISGAIGEGNKLDGVVHSIGFMPQT
GMGVNPFFDAPYADVAKGIHISAYSYASLAKATLPIMNEGGSIVGMDFDP
TRAMPAYNWMTVAKSALESVNRFVAREAGAAGVRSNLVAAGPIRTLAMSA
IVGGALGDEAGKQMQLLEEGWDQRAPIGWNMKDPTPVAKTVCALLSDWMP
ATTGTIIYADGGASTQLL
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 chain7k73 Chain C 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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PDB7k73 In Vitro and In Vivo Efficacy of NITD-916 against Mycobacterium fortuitum.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G14 I16 S20 I21 F41 D64 V65 S94 I95 G96 I122 M147 D148 F149 K165 A191 P193 I194 T196 A198 M199
Binding residue
(residue number reindexed from 1)		G13 I15 S19 I20 F40 D63 V64 S93 I94 G95 I121 M146 D147 F148 K164 A190 P192 I193 T195 A197 M198
Annotation score4
Enzymatic activity
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7k73, PDBe:7k73, PDBj:7k73
PDBsum7k73
PubMed36920188
UniProtA0A0N9XSE6

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