Structure of PDB 9ev6 Chain A Binding Site BS04

Receptor Information

>9ev6 Chain A (length=535) Species: 196627 (Corynebacterium glutamicum ATCC 13032)

AHSYAEQLIDTLEAQGVKRIYGLVGDSLNPIVDAVRQSDIEWVHVRNEEA
AAFAAGAESLITGELAVCAASCGPGNTHLIQGLYDSHRNGAKVLAIASHI
PSAQIGSTFFQETHPEILFKECSGYCEMVNGGEQGERILHHAIQSTMAGK
GVSVVVIPGDIAKEDAGDGTYSNSTISSGTPVVFPDPTEAAALVEAINNA
KSVTLFCGAGVKNARAQVLELAEKIKSPIGHALGGKQYIQHENPFEVGMS
GLLGYGACVDASNEADLLILLGTDFPYSDFLPKDNVAQVDINGAHIGRRT
TVKYPVTGDVAATIENILPHVKEKTDRSFLDRMLKAHERKLSSVVETYTH
NVEKHVPIHPEYVASILNELADKDAVFTVDTGMCNVWHARYIENPEGTRD
FVGSFRHGTMANALPHAIGAQSVDRNRQVIAMCGDGGLGMLLGELLTVKL
HQLPLKAVVFNNSSLGMVKLEMLVEGQPEFGTDHEEVNFAEIAAAAGIKS
VRITDPKKVREQLAEALAYPGPVLIDIVTDPNALS

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: 9ev6 Chain B Residue 702

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9ev6 Corynebacterium glutamicum pyruvate:quinone oxidoreductase: an enigmatic metabolic enzyme with unusual structural features.
• Resolution: 1.891 Å
• Binding residue (original residue number in PDB): E49 S72 P75 G76 H79
• Binding residue (residue number reindexed from 1): E48 S71 P74 G75 H78
• Annotation score: 4

External links

• PDB: RCSB:9ev6, PDBe:9ev6, PDBj:9ev6
• PDBsum: 9ev6
• PubMed: 39080980
• UniProt: Q8NMG5