Structure of PDB 7jt5 Chain C Binding Site BS02

Receptor Information
>7jt5 Chain C (length=227) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDD
LAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLD
RPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHT
KLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAG
AASLDAGDFAAMSAAAFDRNWVAGLVG
Ligand information
Ligand IDVJS
InChIInChI=1S/C17H18O7/c18-13(19)8-9-4-6-10(7-5-9)15(20)12-3-1-2-11(12)14(16(21)22)17(23)24/h4-7,11-12,14H,1-3,8H2,(H,18,19)(H,21,22)(H,23,24)/t11-,12-/m1/s1
InChIKeyHXTDFADOGPNOAK-VXGBXAGGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)O)C(=O)[C@@H]2CCC[C@H]2C(C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)O)C(=O)C2CCCC2C(C(=O)O)C(=O)O
CACTVS 3.385OC(=O)Cc1ccc(cc1)C(=O)[CH]2CCC[CH]2C(C(O)=O)C(O)=O
CACTVS 3.385OC(=O)Cc1ccc(cc1)C(=O)[C@@H]2CCC[C@H]2C(C(O)=O)C(O)=O
ACDLabs 12.01C(C(C2C(C(c1ccc(cc1)CC(O)=O)=O)CCC2)C(O)=O)(O)=O
FormulaC17 H18 O7
Name{(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
ChEMBL
DrugBank
ZINC
PDB chain7jt5 Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jt5 Inhibition of Mycobacterium tuberculosis Dethiobiotin Synthase ( Mt DTBS): Toward Next-Generation Antituberculosis Agents.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L143 G144 L146 N147
Binding residue
(residue number reindexed from 1)		L144 G145 L147 N148
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.3.3: dethiobiotin synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004141 dethiobiotin synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0009102 biotin biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7jt5, PDBe:7jt5, PDBj:7jt5
PDBsum7jt5
PubMed34533923
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

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