Structure of PDB 4tkr Chain B Binding Site BS01

Receptor Information

>4tkr Chain B (length=186) Species: 1639 (Listeria monocytogenes)

VMQNKRLIILLECAIFAAVAMVLSFIPLDIGSSFSISLGMIPMYVIAIRR
GFWAAGFAGLLWGLLHFLTGKAYILMPSQAIIEYILAFSFIAFSGVFSKQ
VRSNLAANQLKKAIEWAWGTMIIGGVARYFWHYVAGVLFWGAYAFQGWGA
QLFSIVMNGASCLGTVLVSGIIISILLKTSPKLFLP

Ligand information

• Ligand ID: TPP
• InChI: InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
• InChIKey: AYEKOFBPNLCAJY-UHFFFAOYSA-O
• SMILES:
  CACTVS 3.341: Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
  OpenEye OEToolkits 1.5.0: Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
  OpenEye OEToolkits 1.5.0: Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
  CACTVS 3.341: Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
• Formula: C12 H19 N4 O7 P2 S
• Name: THIAMINE DIPHOSPHATE
• ChEMBL: CHEMBL1236376
• ZINC: ZINC000008215517
• PDB chain: 4tkr Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4tkr Multi-crystal native SAD analysis at 6 keV.
• Resolution: 3.0023 Å
• Binding residue (original residue number in PDB): S23 S32 S34 S36 H65 E82 Y83 H131 W139 F152 N157
• Binding residue (residue number reindexed from 1): S24 S33 S35 S37 H66 E83 Y84 H132 W140 F153 N158
• Annotation score: 3

Gene Ontology

Molecular Function

• GO:0015234 thiamine transmembrane transporter activity

Biological Process

• GO:0015888 thiamine transport
• GO:0071934 thiamine transmembrane transport

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane

External links

• PDB: RCSB:4tkr, PDBe:4tkr, PDBj:4tkr
• PDBsum: 4tkr
• PubMed: 25286840
• UniProt: A0A0B8R2U7