Structure of PDB 8xv9 Chain A Binding Site BS01

Receptor Information
>8xv9 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 ID2TA
InChIInChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
InChIKeyJOOXLOJCABQBSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc4ccc(OCCN3CCCC3)cc4
OpenEye OEToolkits 1.7.6Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4
CACTVS 3.385Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C
FormulaC27 H36 N6 O3 S
NameN-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide;
Fedratinib
ChEMBLCHEMBL1287853
DrugBankDB12500
ZINCZINC000019862646
PDB chain8xv9 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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PDB8xv9 Substrate and drug recognition mechanisms of SLC19A3.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		E32 L35 W59 W94 E110 Y113 Y151 L296 N297
Binding residue
(residue number reindexed from 1)		E22 L25 W49 W84 E100 Y103 Y141 L225 N226
Annotation score1
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:8xv9, PDBe:8xv9, PDBj:8xv9
PDBsum8xv9
PubMed38503960
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q9BZV2

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