Structure of PDB 7tx6 Chain A Binding Site BS01

Receptor Information
>7tx6 Chain A (length=398) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSWRHLVCYLCFYGFMAQIRPGESFITPYLLGPDKNFTREQVTNEITPVL
SYSYLAVLVPVFLLTDYLRYTPVLLLQGLSFVSVWLLLLLGHSVAHMQLM
ELFYSVTMAARIAYSSYIFSLVRPARYQRVAGYSRAAVLLGVFTSSVLGQ
LLVTVGRVSFSTLNYISLAFLTFSVVLALFLKRPKRSLFLARMLRELGDS
LRRPQLRLWSLWWVFNSAGYYLVVYYVHILWNEVDPTTNSARVYNGAADA
ASTLLGAITSFAAGFVKIRWARWSKLLIAGVTATQAGLVFLLAHTRHPSS
IWLCYAAFVLFRGSYQFLVPIATFQIASSLSKELCALVFGVNTFFATIVK
TIITFIVSDVRGLGLPVRKQFQLYSVYFLILSIIYFLGAMLDGLRHCQ
Ligand information
Ligand IDMTX
InChIInChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKeyFBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H22 N8 O5
NameMETHOTREXATE
ChEMBLCHEMBL34259
DrugBankDB00563
ZINCZINC000001529323
PDB chain7tx6 Chain A Residue 2644 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7tx6 Methotrexate recognition by the human reduced folate carrier SLC19A1.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		I48 T49 Y76 E123 Y126 M130 R133 Y282 Y286 K411
Binding residue
(residue number reindexed from 1)		I26 T27 Y54 E101 Y104 M108 R111 Y221 Y225 K350
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008518 folate:monoatomic anion antiporter activity
GO:0009055 electron transfer activity
GO:0015350 methotrexate transmembrane transporter activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0090482 vitamin transmembrane transporter activity
Biological Process
GO:0015884 folic acid transport
GO:0022900 electron transport chain
GO:0051180 vitamin transport
GO:0051958 methotrexate transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7tx6, PDBe:7tx6, PDBj:7tx6
PDBsum7tx6
PubMed36071163
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P41440|S19A1_HUMAN Reduced folate transporter (Gene Name=SLC19A1)

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