Structure of PDB 7jt6 Chain C Binding Site BS01

Receptor Information
>7jt6 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]
HGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDD
DLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADL
DRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNH
TKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPA
GAASLDAGDFAAMSAAAFDRNWVAGLV
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 C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7jt6 Inhibition of Mycobacterium tuberculosis Dethiobiotin Synthase ( Mt DTBS): Toward Next-Generation Antituberculosis Agents.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T11 K15 T41 R45 P71 A73 A110 G111 V115
Binding residue
(residue number reindexed from 1)		T13 K17 T43 R47 P73 A75 A112 G113 V117
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:7jt6, PDBe:7jt6, PDBj:7jt6
PDBsum7jt6
PubMed34533923
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

[Back to BioLiP]