Structure of PDB 2qhf Chain A Binding Site BS01

Receptor Information
>2qhf Chain A (length=392) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLRWITAGESHGRALVAVVEGMVAGVHVTSADIADQLARRRLGYGRGARM
TFERDAVTVLSGIRHGSTLGGPIAIEIGNTEWPKWETVMAADPVDPAELA
DVARNAPLTRPRPGHADYAGMLKYGFDDARPVLERASARETAARVAAGTV
ARAFLRQALGVEVLSHVISIGASAPYEGPPPRAEDLPAIDASPVRAYDKA
AEADMIAQIEAAKKDGDTLGGVVEAVALGLPVGLGSFTSGDHRLDSQLAA
AVMGIQAIKGVEIGDGFQTARRRGSRAHDEMYPGPDGVVRSTNRAGGLEG
GMTNGQPLRVRAAMKPISTVPRALATVDLATGDEAVAIHQRSDVCAVPAA
GVVVETMVALVLARAALEKFGGDSLAETQRNIAAYQRSVADR
Ligand information
Ligand IDNCA
InChIInChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKeyDFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)N
CACTVS 3.341NC(=O)c1cccnc1
ACDLabs 10.04O=C(N)c1cccnc1
FormulaC6 H6 N2 O
NameNICOTINAMIDE
ChEMBLCHEMBL1140
DrugBankDB02701
ZINCZINC000000005878
PDB chain2qhf Chain A Residue 493 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qhf Mycobacterium tuberculosis Chorismate synthase in complex with NCA
Resolution1.65 Å
Binding residue
(original residue number in PDB)		R46 A138 I255 Q256 M314 I317 R341
Binding residue
(residue number reindexed from 1)		R46 A138 I255 Q256 M314 I317 R341
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.3.5: chorismate synthase.
Gene Ontology
Molecular Function
GO:0004107 chorismate synthase activity
GO:0010181 FMN binding
GO:0016651 oxidoreductase activity, acting on NAD(P)H
GO:0016829 lyase activity
GO:0051287 NAD 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:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qhf, PDBe:2qhf, PDBj:2qhf
PDBsum2qhf
PubMed
UniProtP9WPY1|AROC_MYCTU Chorismate synthase (Gene Name=aroC)

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