Structure of PDB 4qat Chain B Binding Site BS01

Receptor Information

>4qat Chain B (length=189) Species: 471472 (Chlamydia trachomatis L2/434/Bu)

MFKLLLIFADPAEAARTLSLFPFSLNKENFYTYHTENVLLDVMVLKTWGY
RGVVQALSPPPSGYDLWINAGFAGAANPNIPLLKTYTITSVKELTPEELE
VTPIPRLPLAQLTSVRSPYRDGFHEHLQLVDMEGFFIAKQASLVACPCSM
IKVSSNYTTREGQDFLKNNKVKLSQKLAEAIFPIYSSFI

Ligand information

• Ligand ID: MTA
• InChI: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
• InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  ACDLabs 10.04: n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
  CACTVS 3.341: CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
• Formula: C11 H15 N5 O3 S
• Name: 5'-DEOXY-5'-METHYLTHIOADENOSINE
• ChEMBL: CHEMBL277041
• DrugBank: DB02282
• ZINC: ZINC000004228245
• PDB chain: 4qat Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4qat Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): W48 F72 Y124 D136 M137 E138 N161
• Binding residue (residue number reindexed from 1): W48 F72 Y119 D131 M132 E133 N156
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

Biological Process

• GO:0009116 nucleoside metabolic process

External links

• PDB: RCSB:4qat, PDBe:4qat, PDBj:4qat
• PDBsum: 4qat
• PubMed: 25253688
• UniProt: A0A0H3MBV9