Structure of PDB 3qbd Chain B Binding Site BS01

Receptor Information
>3qbd Chain B (length=342) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APVTVQVAVDPPYPVVIGTGLLDELEDLLADRHKVAVVHQPGLAETAEEI
RKRLAGKGVDAHRIEIPDAEAGKDLPVVGFIWEVLGRIGIGRKDALVSLG
GGAATDVAGFAAATWLRGVSIVHLPTTLLGMVDAAVGGKTGINTDAGKNL
VGAFHQPLAVLVDLATLQTLPRDEMICGMAEVVKAGFIADPVILDLIEAD
PQAALDPAGDVLPELIRRAITVKAEVVAAELREILNYGHTLGHAIERRER
YRWRHGAAVSVGLVFAAELARLAGRLDDATAQRHRTILSSLGLPVSYDPD
ALPQLLEIMAVLRFVVLDGLAKPGRMVGPDPGLLVTAYAGVC
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 chain3qbd Chain B Residue 400 [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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PDB3qbd 3-Dehydroquinate Synthase (aroB) from Mycobacterium tuberculosis in complex with NAD
Resolution2.47 Å
Binding residue
(original residue number in PDB)		Q45 D73 A74 E75 G106 G107 A108 D111 T131 T132 D138 A139 K144 T174 L175
Binding residue
(residue number reindexed from 1)		Q40 D68 A69 E70 G101 G102 A103 D106 T126 T127 D133 A134 K139 T169 L170
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R122 K144 E186 K228 R242 N246 H249 H253 H265
Catalytic site (residue number reindexed from 1) R117 K139 E181 K223 R232 N236 H239 H243 H255
Enzyme Commision number 4.2.3.4: 3-dehydroquinate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003856 3-dehydroquinate synthase activity
GO:0005507 copper ion binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0016838 carbon-oxygen lyase activity, acting on phosphates
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3qbd, PDBe:3qbd, PDBj:3qbd
PDBsum3qbd
PubMed
UniProtP9WPX9|AROB_MYCTU 3-dehydroquinate synthase (Gene Name=aroB)

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