Structure of PDB 9ev5 Chain B Binding Site BS02

Receptor Information

>9ev5 Chain B (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 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

PDB chain

9ev5 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9ev5 Corynebacterium glutamicum pyruvate:quinone oxidoreductase: an enigmatic metabolic enzyme with unusual structural features.
Resolution	1.863 Å
Binding residue (original residue number in PDB)	G383 M384 M411 G435 D436 G437 N463 S465 L466 G467 M468 V469
Binding residue (residue number reindexed from 1)	G382 M383 M410 G434 D435 G436 N462 S464 L465 G466 M467 V468
Annotation score	4

External links

PDB	RCSB:9ev5, PDBe:9ev5, PDBj:9ev5
PDBsum	9ev5
PubMed	39080980
UniProt	Q8NMG5

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