Structure of PDB 4kn1 Chain A Binding Site BS01

Receptor Information

>4kn1 Chain A (length=205) Species: 9606 (Homo sapiens)

RTDLLNVCMDAKHHKTKPGPEDKLHDQCSPWKKNACCTASTSQELHKDTS
RLYNFNWDHCGKMEPACKRHFIQDTCLYECSPNLGPWIQQVNQSWRKERF
LDVPLCKEDCQRWWEDCHTSHTCKSNWHRGWDWTSGVNKCPAGALCRTFE
SYFPTPAALCEGLWSHSYKVSNYSRGSGRCIQMWFDSAQGNPNEEVARFY
AAAMH

Ligand information

• Ligand ID: 04J
• InChI: InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
• InChIKey: TVZGACDUOSZQKY-LBPRGKRZSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)N
  CACTVS 3.370: Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
  OpenEye OEToolkits 1.7.6: c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)N
  CACTVS 3.370: Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2n1
  ACDLabs 12.01: O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
• Formula: C19 H20 N8 O5
• Name: Aminopterin;
  N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
• ChEMBL: CHEMBL376180
• DrugBank: DB08878
• ZINC: ZINC000002036915
• PDB chain: 4kn1 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kn1 Structures of human folate receptors reveal biological trafficking states and diversity in folate and antifolate recognition.
• Resolution: 2.301 Å
• Binding residue (original residue number in PDB): Y76 Y101 W118 H151 R152 G153 W154 W156 W187 S190
• Binding residue (residue number reindexed from 1): Y53 Y78 W95 H128 R129 G130 W131 W133 W164 S167
• Annotation score: 1
• Binding affinity: MOAD: Kd=144nM
  PDBbind-CN: -logKd/Ki=6.84,Kd=144nM

External links

• PDB: RCSB:4kn1, PDBe:4kn1, PDBj:4kn1
• PDBsum: 4kn1
• PubMed: 23934049
• UniProt: P14207|FOLR2_HUMAN Folate receptor beta (Gene Name=FOLR2)