Structure of PDB 7l1j Chain A Binding Site BS02

Receptor Information
>7l1j Chain A (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 IDXES
InChIInChI=1S/C16H16N4O5/c21-13(8-4-6-9(7-5-8)14-17-19-20-18-14)11-3-1-2-10(11)12(15(22)23)16(24)25/h4-7,10-12H,1-3H2,(H,22,23)(H,24,25)(H,17,18,19,20)/t10-,11-/m1/s1
InChIKeyDFKZAFCIROLDRJ-GHMZBOCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C([CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[nH]nnn3)C(O)=O
ACDLabs 12.01C(C1CCCC1C(C(O)=O)C(O)=O)(c2ccc(cc2)c3nnnn3)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2[nH]nnn2)C(=O)[C@@H]3CCC[C@H]3C(C(=O)O)C(=O)O
CACTVS 3.385OC(=O)C([C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)c3[nH]nnn3)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2[nH]nnn2)C(=O)C3CCCC3C(C(=O)O)C(=O)O
FormulaC16 H16 N4 O5
Name{(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
ChEMBL
DrugBank
ZINC
PDB chain7l1j Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7l1j Inhibition of Mycobacterium tuberculosis Dethiobiotin Synthase ( Mt DTBS): Toward Next-Generation Antituberculosis Agents.
Resolution1.6 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:7l1j, PDBe:7l1j, PDBj:7l1j
PDBsum7l1j
PubMed34533923
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

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