Structure of PDB 4kn2 Chain B Binding Site BS01

Receptor Information

>4kn2 Chain B (length=202) Species: 9606 (Homo sapiens)

TDLLNVCMDAKHHKTKPGPEDKLHDQCSPWKKNACCTASTSQELHKDTSR
LYNFNWDHCGKMEPACKRHFIQDTCLYECSPNLGPWIQQVNQSWRKERFL
DVPLCKEDCQRWWEDCHTSHTCKSNWHRGWDWTSGVNKCPAGALCRTFES
YFPTPAALCEGLWSHSYKVSNYSRGSGRCIQMWFDSAQGNPNEEVARFYA
AA

Ligand information

• Ligand ID: LYA
• InChI: InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
• InChIKey: WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
• SMILES:
  CACTVS 3.341: NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c[nH]c2N1
  CACTVS 3.341: NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2N1
  ACDLabs 10.04: O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3NC(=NC(=O)c23)N)CCC(=O)O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)NC(CCC(=O)O)C(=O)O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• Formula: C20 H21 N5 O6
• Name: 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID;
  LY231514
• ChEMBL: CHEMBL225072
• DrugBank: DB00642
• ZINC: ZINC000001540998
• PDB chain: 4kn2 Chain B Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kn2 Structures of human folate receptors reveal biological trafficking states and diversity in folate and antifolate recognition.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): Y76 F78 D97 Y101 W118 W150 H151 R152 G153 W154 W156 W187
• Binding residue (residue number reindexed from 1): Y52 F54 D73 Y77 W94 W126 H127 R128 G129 W130 W132 W163
• Annotation score: 1
• Binding affinity: BindingDB: IC50=60nM

External links

• PDB: RCSB:4kn2, PDBe:4kn2, PDBj:4kn2
• PDBsum: 4kn2
• PubMed: 23934049
• UniProt: P14207|FOLR2_HUMAN Folate receptor beta (Gene Name=FOLR2)