Structure of PDB 5lhu Chain A Binding Site BS01

Receptor Information

>5lhu Chain A (length=284) Species: 83332 (Mycobacterium tuberculosis H37Rv)

MLRVAVPNKGALSEPATEILAEAGYRRRTDSKDLTVIDPVNNVEFFFLRP
KDIAIYVGSGELDFGITGRDLVCDSGAQVRERLALGFGSSSFRYAAPAGR
NWTTADLAGMRIATAYPNLVRKDLATKGIEATVIRLDGAVEISVQLGVAD
AIADVVGSGRTLSQHDLVAFGEPLCDSEAVLIERAGTDGQDQTEARDQLV
ARVQGVVFGQQYLMLDYDCPRSALKKATAITPGLESPTIAPLADPDWVAI
RALVPRRDVNGIMDELAAIGAKAILASDIRFCRF

Ligand information

• Ligand ID: HIS
• InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
• InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c([nH+]c[nH]1)CC(C(=O)O)N
  CACTVS 3.341: N[CH](Cc1c[nH]c[nH+]1)C(O)=O
  CACTVS 3.341: N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)Cc1cnc[nH+]1
  OpenEye OEToolkits 1.5.0: c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
• Formula: C6 H10 N3 O2
• Name: HISTIDINE
• PDB chain: 5lhu Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5lhu Uncoupling conformational states from activity in an allosteric enzyme.
• Resolution: 2.02 Å
• Binding residue (original residue number in PDB): Y217 D218 L275
• Binding residue (residue number reindexed from 1): Y217 D218 L275
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.66,IC50=22uM

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

External links

• PDB: RCSB:5lhu, PDBe:5lhu, PDBj:5lhu
• PDBsum: 5lhu
• PubMed: 28781362
• UniProt: P9WMN1|HIS1_MYCTU ATP phosphoribosyltransferase (Gene Name=hisG)