Structure of PDB 4lrh Chain A Binding Site BS01

Receptor Information

>4lrh Chain A (length=207) Species: 9606 (Homo sapiens)

RTELLNVCMNAKHHKEKPGPEDKLHEQCRPWRKNACCSTNTSQEAHKDVS
YLYRFNWNHCGEMAPACKRHFIQDTCLYECSPNLGPWIQQVDQSWRKERV
LNVPLCKEDCEQWWEDCRTSYTCKSNWHKGWNWTSGFNKCAVGAACQPFH
FYFPTPTVLCNEIWTHSYKVSNYSRGSGRCIQMWFDPAQGNPNEEVARFY
AAAMSGT

Ligand information

• Ligand ID: FOL
• InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
• InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N
  CACTVS 3.341: NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1
  CACTVS 3.341: NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1
  ACDLabs 10.04: O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O
• Formula: C19 H19 N7 O6
• Name: FOLIC ACID
• ChEMBL: CHEMBL1622
• DrugBank: DB00158
• ZINC: ZINC000008577218
• PDB chain: 4lrh Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4lrh Structural basis for molecular recognition of folic acid by folate receptors.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): Y60 D81 Y85 W102 W134 H135 K136 G137 W140 W171 S174 Y175
• Binding residue (residue number reindexed from 1): Y53 D74 Y78 W95 W127 H128 K129 G130 W133 W164 S167 Y168
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=9.72,Kd=0.19nM

External links

• PDB: RCSB:4lrh, PDBe:4lrh, PDBj:4lrh
• PDBsum: 4lrh
• PubMed: 23851396
• UniProt: P15328|FOLR1_HUMAN Folate receptor alpha (Gene Name=FOLR1)