Structure of PDB 7jt5 Chain B Binding Site BS02

Receptor Information
>7jt5 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 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 B 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)		T11 K15 K37 T41 D49 A73 P74 A110 G111 V115
Binding residue
(residue number reindexed from 1)		T12 K16 K38 T42 D50 A74 P75 A111 G112 V116
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

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Molecular Function
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Biological Process
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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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