Structure of PDB 7jh4 Chain B Binding Site BS03

Receptor Information
>7jh4 Chain B (length=223) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSNMNQTIMDAFHFRHATKQFDPQKKVSKEDFETILESGRLSPSSLGLEP
WKFVVIQDQALRDELKAHSWGAAKQLDTASHFVLIFARKNVTSRSPYVQH
MLRDIKKYEAQTIPAVEQKFDAFQADFHISDNDQALYDWSSKQTYIALGN
MMTTAALLGIDSCPMEGFSLDTVTDILANKGILDTEQFGLSVMVAFGYRQ
QDPPKNKTRQAYEDVIEWVGPKE
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 chain7jh4 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jh4 NfoR: Chromate Reductase or Flavin Mononucleotide Reductase?
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L46 F123
Binding residue
(residue number reindexed from 1)		L46 F123
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K19 Q75 E166
Catalytic site (residue number reindexed from 1) K19 Q75 E166
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046857 oxidoreductase activity, acting on other nitrogenous compounds as donors, with NAD or NADP as acceptor
Biological Process
GO:0046256 2,4,6-trinitrotoluene catabolic process
Cellular Component
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:7jh4, PDBe:7jh4, PDBj:7jh4
PDBsum7jh4
PubMed32887719
UniProtQ2FVA4|Y2829_STAA8 Putative NAD(P)H nitroreductase SAOUHSC_02829 (Gene Name=SAOUHSC_02829)

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