Structure of PDB 9ev6 Chain A Binding Site BS02
Receptor Information
>9ev6 Chain A (length=535) Species:
196627
(Corynebacterium glutamicum ATCC 13032) [
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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
Software
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
DrugBank
ZINC
ZINC000008215517
PDB chain
9ev6 Chain A Residue 702 [
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Receptor-Ligand Complex Structure
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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)
G383 M384 M411 D436 G437 N463 S465 L466 G467 M468 V469
Binding residue
(residue number reindexed from 1)
G382 M383 M410 D435 G436 N462 S464 L465 G466 M467 V468
Annotation score
4
External links
PDB
RCSB:9ev6
,
PDBe:9ev6
,
PDBj:9ev6
PDBsum
9ev6
PubMed
39080980
UniProt
Q8NMG5
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