Structure of PDB 5izq Chain E Binding Site BS01

Receptor Information
>5izq Chain E (length=206) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARTELLNVCMNAKHHKEKPGPEDKLHEQCRPWRKNACCSTNTSQEAHKDV
SYLYRFNWNHCGEMAPACKRHFIQDTCLYECSPNLGPWIQQVDQSWRKER
VLNVPLCKEDCEQWWEDCRTSYTCKSNWHKGWNWTSGFNKCAVGAACQPF
HFYFPTPTVLCNEIWTHSYKVSNYSRGSGRCIQMWFDPAQGNPNEEVARF
YAAAMS
Ligand information
Ligand ID83A
InChIInChI=1S/C20H22N6O6/c21-20-25-16-13(18(30)26-20)9-12(23-16)7-8-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,9,14,22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t14-/m0/s1
InChIKeyUFNWIIALSMNORN-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2[nH]c(CCNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
CACTVS 3.385NC1=Nc2[nH]c(CCNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 2.0.4c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCCc2cc3c([nH]2)N=C(NC3=O)N
ACDLabs 12.01c31c(N=C(NC1=O)N)nc(CCNc2ccc(C(=O)NC(C(=O)O)CCC(O)=O)cc2)c3
OpenEye OEToolkits 2.0.4c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCCc2cc3c([nH]2)N=C(NC3=O)N
FormulaC20 H22 N6 O6
NameN-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid;
antifolate AGF183
ChEMBLCHEMBL4437824
DrugBank
ZINCZINC000205771765
PDB chain5izq Chain E Residue 300 [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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PDB5izq Tumor Targeting with Novel 6-Substituted Pyrrolo [2,3-d] Pyrimidine Antifolates with Heteroatom Bridge Substitutions via Cellular Uptake by Folate Receptor alpha and the Proton-Coupled Folate Transporter and Inhibition of de Novo Purine Nucleotide Biosynthesis.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		F62 D81 R106 H135 K136 G137 W140 W171 S174 Y175
Binding residue
(residue number reindexed from 1)		F56 D75 R100 H129 K130 G131 W134 W165 S168 Y169
Annotation score1
Binding affinityBindingDB: IC50=3.0nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5izq, PDBe:5izq, PDBj:5izq
PDBsum5izq
PubMed27458733
UniProtP15328|FOLR1_HUMAN Folate receptor alpha (Gene Name=FOLR1)

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