Structure of PDB 9ev5 Chain D Binding Site BS01

Receptor Information
>9ev5 Chain D (length=576) Species: 1718 (Corynebacterium glutamicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARSYAEQLIDTLEAQGVKRIYGLVGDSLNPIVDAVRQSGIEWVHVRNEEA
AAFAAGAESLITGELAVCAASCGPGNTHLIQGLYDSHRNGAKVLAIASHI
PSAQIGSTFFQETHPEILFKECSGYCEMVNGGEQGERILHHAIQSTMAGK
GVSVVVIPGDIAKEDAGDGTYSNSTISSGTPVVFPDPTEAAALVEAINNA
KSVTLFCGAGVKNARAQVLELAEKIKSPIGHALGGKQYIQHENPFEVGMS
GLLGYGACVDASNEADLLILLGTDFPYSDFLPKDNVAQVDINGAHIGRRT
TVKYPVTGDVAATIENILPHVKEKTDRSFLDRMLKAHERKLSSVVETYTH
NVEKHVPIHPEYVASILNELADKDAVFTVDTGMCNVWHARYIENPEGTRD
FVGSFRHGTMANALPHAIGAQSVDRNRQVIAMCGDGGLGMLLGELLTVKL
HKLPLKAVVFNNSSLGMVKLEMLVEGQPEFGTDHEEVNFADIAAAAGIKS
VRITDPTKVREQLADALAYPGPVLIDIVTDPNALSIPPTITWEQVMGFSK
AATRTVFGGGVGAMIDLARSNIRNIP
Ligand information
Ligand IDTPP
InChIInChI=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
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain9ev5 Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9ev5 Corynebacterium glutamicum pyruvate:quinone oxidoreductase: an enigmatic metabolic enzyme with unusual structural features.
Resolution1.863 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 score4
External links