Structure of PDB 7mqv Chain A Binding Site BS01

Receptor Information
>7mqv Chain A (length=294) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKESLEMRQMRKKVVLIGTGLIGGSLALAIKKDHDVTITGYDIFQEQVER
AKELHVVDEIAVDLQHACEEAHLIVFASPVEETKKLLHKLASFHLREDVI
VTDVGSTKGSIMNEAEALFSKEISFIGGHPMAGSHKTGVESAKAHLFENA
FYILTPMHHVPNEHVEELKDWLKGTGSHFLVLNTEEHDYVTGIVSHFPHL
IAAGLVKQVEKHAGDNPLIHQLAAGGFKDITRIASSSPKMWSDIVKQNRE
HLMVLLKEWISEMEDLYDTVSSGDAGEIQNYFADAKEYRDSLPV
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 chain7mqv Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mqv The crystal structure of Bacillus anthracis prephenate dehydrogenase identified an ACT regulatory domain and a novel mode of metabolic regulation for proteins within the prephenate dehydrogenase family of enzyme
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G21 L24 I25 D45 I46 A80 S81 P82 E85 V107 S109 G136 S137 M243
Binding residue
(residue number reindexed from 1)		G18 L21 I22 D42 I43 A77 S78 P79 E82 V104 S106 G133 S134 M240
Annotation score4
Enzymatic activity
Enzyme Commision number 1.3.1.12: prephenate dehydrogenase.
Gene Ontology
Molecular Function
GO:0004665 prephenate dehydrogenase (NADP+) activity
GO:0008977 prephenate dehydrogenase (NAD+) activity
GO:0070403 NAD+ binding
Biological Process
GO:0006571 tyrosine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7mqv, PDBe:7mqv, PDBj:7mqv
PDBsum7mqv
PubMed
UniProtQ81P63

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