Structure of PDB 8hij Chain A Binding Site BS01

Receptor Information
>8hij Chain A (length=498) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLED
KSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNA
YIQKYLSWRHLVCYLCFYGFMAQIRPGESFITPYLLGPDKNFTREQVTNE
ITPVLSYSYLAVLVPVFLLTDYLRYTPVLLLQGLSFVSVWLLLLLGHSVA
HMQLMELFYSVTMAARIAYSSYIFSLVRPARYQRVAGYSRAAVLLGVFTS
SVLGQLLVTVGRVSFSTLNYISLAFLTFSVVLALFLKRPKRSLFFNVLAR
MLRELGDSLRRPQLRLWSLWWVFNSAGYYLVVYYVHILWNEVDPTTNSAR
VYNGAADAASTLLGAITSFAAGFVKIRWARWSKLLIAGVTATQAGLVFLL
AHTRHPSSIWLCYAAFVLFRGSYQFLVPIATFQIASSLSKELCALVFGVN
TFFATIVKTIITFIVSDVRGLGLPVRKQFQLYSVYFLILSIIYFLGAM
Ligand information
Ligand IDTHH
InChIInChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1
InChIKeyZNOVTXRBGFNYRX-STQMWFEESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)CNc3nc(N)nc(O)c13
CACTVS 3.341CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc3nc(N)nc(O)c13
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(c3c(nc(nc3NC2)N)O)C)CCC(=O)O
OpenEye OEToolkits 1.5.0CN1c2c(nc(nc2O)N)NCC1CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0CN1c2c(nc(nc2O)N)NC[C@@H]1CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H25 N7 O6
NameN-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID;
5-METHYLTETRAHYDROFOLATE
ChEMBLCHEMBL1231574
DrugBankDB11256
ZINCZINC000002005305
PDB chain8hij Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8hij Molecular mechanism of substrate recognition by folate transporter SLC19A1.
Resolution3.54 Å
Binding residue
(original residue number in PDB)		I48 T49 E123 Y126 Y281 V285 Y286 R373
Binding residue
(residue number reindexed from 1)		I131 T132 E206 Y209 Y328 V332 Y333 R420
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005542 folic acid binding
GO:0008514 organic anion transmembrane transporter activity
GO:0008517 folic acid transmembrane transporter activity
GO:0008518 folate:monoatomic anion antiporter activity
GO:0009055 electron transfer activity
GO:0015297 antiporter activity
GO:0015350 methotrexate transmembrane transporter activity
GO:0020037 heme binding
GO:0042910 xenobiotic transmembrane transporter activity
GO:0046872 metal ion binding
GO:0061507 2',3'-cyclic GMP-AMP binding
GO:0090482 vitamin transmembrane transporter activity
GO:0140360 cyclic-GMP-AMP transmembrane transporter activity
Biological Process
GO:0006855 xenobiotic transmembrane transport
GO:0007565 female pregnancy
GO:0015711 organic anion transport
GO:0015884 folic acid transport
GO:0022900 electron transport chain
GO:0046655 folic acid metabolic process
GO:0051180 vitamin transport
GO:0051958 methotrexate transport
GO:0071705 nitrogen compound transport
GO:0098656 monoatomic anion transmembrane transport
GO:0098838 folate transmembrane transport
GO:0140361 cyclic-GMP-AMP transmembrane import across plasma membrane
GO:0141111 positive regulation of cGAS/STING signaling pathway
GO:0150104 transport across blood-brain barrier
GO:1904447 folate import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0031526 brush border 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:8hij, PDBe:8hij, PDBj:8hij
PDBsum8hij
PubMed36575193
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P41440|S19A1_HUMAN Reduced folate transporter (Gene Name=SLC19A1)

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