Structure of PDB 7jt6 Chain B Binding Site BS01

Receptor Information
>7jt6 Chain B (length=226) 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
AASLDAGDFAAMSAAAFDRNWVAGLV
Ligand information
Ligand IDVJG
InChIInChI=1S/C15H16N4O3/c20-13(21)8-11-2-1-3-12(11)14(22)9-4-6-10(7-5-9)15-16-18-19-17-15/h4-7,11-12H,1-3,8H2,(H,20,21)(H,16,17,18,19)/t11-,12+/m0/s1
InChIKeyIOEUDWHXQXYIDQ-NWDGAFQWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(ccc(cc1)c2nnnn2)C(C3CCCC3CC(O)=O)=O
CACTVS 3.385OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[nH]nnn3
OpenEye OEToolkits 2.0.7c1cc(ccc1c2[nH]nnn2)C(=O)[C@@H]3CCC[C@H]3CC(=O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2[nH]nnn2)C(=O)C3CCCC3CC(=O)O
CACTVS 3.385OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)c3[nH]nnn3
FormulaC15 H16 N4 O3
Name{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid
ChEMBL
DrugBank
ZINC
PDB chain7jt6 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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PDB7jt6 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
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Biological Process
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Cellular Component
External links
PDB RCSB:7jt6, PDBe:7jt6, PDBj:7jt6
PDBsum7jt6
PubMed34533923
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

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