Structure of PDB 8xv2 Chain A Binding Site BS01

Receptor Information
>8xv2 Chain A (length=388) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWIYPTVILCLFGFFSMMRPSEPFLIPYLSGPDKNLTSAEITNEIFPVWT
YSYLVLLLPVFVLTDYVRYKPVIILQGISFIITWLLLLFGQGVKTMQVVE
FFYGMVTAAEVAYYAYIYSVVSPEHYQRVSGYCRSVTLAAYTAGSVLAQL
LVSLANMSYFYLNVISLASVSVAFLFSLFLPMPKKSMFFHAKPWFQDLKE
CYSSKRLFYWSLWWAFATAGFNQVLNYVQILWDYKAPSQDSSIYNGAVEA
IATFGGAVAAFAVGYVKVNWDLLGELALVVFSVVNAGSLFLMHYTANIWA
CYAGYLIFKSSYMLLITIAVFQIAVNLNVERYALVFGINTFIALVIQTIM
TVIVVDQRGLNLPVSIQFLVYGSYFAVIAGIFLMRSMY
Ligand information
Ligand IDVIB
InChIInChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKeyJZRWCGZRTZMZEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO
FormulaC12 H17 N4 O S
Name3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM;
THIAMIN;
VITAMIN B1
ChEMBLCHEMBL1547
DrugBankDB00152
ZINCZINC000000049153
PDB chain8xv2 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8xv2 Substrate and drug recognition mechanisms of SLC19A3.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		E32 L35 F56 E110 Y113 Y151 L296 Q300
Binding residue
(residue number reindexed from 1)		E22 L25 F46 E100 Y103 Y141 L225 Q229
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0009055 electron transfer activity
GO:0015234 thiamine transmembrane transporter activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0090482 vitamin transmembrane transporter activity
Biological Process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0015888 thiamine transport
GO:0022900 electron transport chain
GO:0031923 pyridoxine transport
GO:0042723 thiamine-containing compound metabolic process
GO:0051180 vitamin transport
GO:0055085 transmembrane transport
GO:0071705 nitrogen compound transport
GO:0071934 thiamine transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8xv2, PDBe:8xv2, PDBj:8xv2
PDBsum8xv2
PubMed38503960
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q9BZV2

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