Structure of PDB 5lht Chain A Binding Site BS01

Receptor Information
>5lht Chain A (length=284) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLRVAVPNKGALSEPATEILAEAGYRRRTDSKDLTVIDPVNNVEFFFLRP
KDIAIYVGSGELDFGITGRDLVCDSGAQVRERLALGFGSSSFRYAAPAGR
NWTTADLAGMRIATAYPNLVRKDLATKGIEATVIRLDGAVEISVQLGVAD
AIADVVGSGRTLSQHDLVAFGEPLCDSEAVLIERAGTDGQDQTEARDQLV
ARVQGVVFGQQYLMLDYDCPRSALKKATAITPGLESPTIAPLADPDWVAI
RALVPRRDVNGIMDELAAIGAKAILASDIRFCRF
Ligand information
Ligand IDTIH
InChIInChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1
InChIKeyWTOFYLAWDLQMBZ-LURJTMIESA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@@H](Cc1sccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(sc1)C[C@@H](C(=O)O)N
CACTVS 3.341N[CH](Cc1sccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(sc1)CC(C(=O)O)N
ACDLabs 10.04O=C(O)C(N)Cc1sccc1
FormulaC7 H9 N O2 S
NameBETA(2-THIENYL)ALANINE
ChEMBLCHEMBL1236302
DrugBankDB03673
ZINCZINC000004141711
PDB chain5lht Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lht Uncoupling conformational states from activity in an allosteric enzyme.
Resolution2.0601 Å
Binding residue
(original residue number in PDB)		D216 Y217 D218
Binding residue
(residue number reindexed from 1)		D216 Y217 D218
Annotation score1
Binding affinityMOAD: Kd=2mM
Enzymatic activity
Enzyme Commision number 2.4.2.17: ATP phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003879 ATP phosphoribosyltransferase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016208 AMP binding
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0000105 L-histidine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5lht, PDBe:5lht, PDBj:5lht
PDBsum5lht
PubMed28781362
UniProtP9WMN1|HIS1_MYCTU ATP phosphoribosyltransferase (Gene Name=hisG)

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