Structure of PDB 8opy Chain D Binding Site BS01

Receptor Information
>8opy Chain D (length=401) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSEEAFIYEAIRTPRGKQKNGSLHEVKPLSLVVGLIDELRKRHPDLDENL
ISDVILGCVSPVGDQGGDIARAAVLASGMPVTSGGVQLNRFCASGLEAVN
TAAQKVRSGWDDLVLAGGVESMSRVPMGSDGGAMGLDPATNYDVMFVPQS
IGADLIATIEGFSREDVDAYALRSQQKAAEAWSGGYFAKSVVPVRDQNGL
LILDHDEHMRPDTTKEGLAKLKPAFLAALGGFDDVALQKYHWVEKINHVH
TGGNSSGIVDGAALVMIGSAAAGKLQGLTPRARIVATATSGADPVIMLTG
PTPATRKVLDRAGLTVDDIDLFELNEAFASVVLKFQKDLNIPDEKLNVNG
GAIAMGHPLGATGAMILGTMVDELERRNARRALITLCIGGGMGVATIIER
V
Ligand information
Ligand IDDNQ
InChIInChI=1S/C8H2N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H
InChIKeyYEUPBRRGMWBCEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])[N+](=O)[O-]
CACTVS 3.341[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)C=2C(=CC1=NC(=O)C(=O)N=C1C=2)[N+]([O-])=O
FormulaC8 H2 N4 O6
Name6,7-DINITROQUINOXALINE-2,3-DIONE;
DNQX
ChEMBL
DrugBank
ZINCZINC000003871177
PDB chain8opy Chain D Residue 501 [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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PDB8opy Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		R285 R382 E401
Binding residue
(residue number reindexed from 1)		R283 R380 E399
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8opy, PDBe:8opy, PDBj:8opy
PDBsum8opy
PubMed39012716
UniProtO53871|Y0859_MYCTU Putative acyltransferase Rv0859 (Gene Name=fadA)

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