Receptor
PDB id Resolution Class Description Source Keywords
4KN0 2.1 Å NON-ENZYME: SIGNAL_HORMONE HUMAN FOLATE RECEPTOR BETA (FOLR2) IN COMPLEX WITH THE ANTIF METHOTREXATE HOMO SAPIENS FOLATE RECEPTOR BETA FOLR2 FOLATE RECEPTOR FOLIC ACID FOMETHYLTETRAHYDROFOLATE ANTIFOLATES FOLATE-CONJUGATES GPIPROTEIN ON EUKARYOTIC MEMBRANE TRANSPORT PROTEIN MEMBRANE
Ref.: STRUCTURES OF HUMAN FOLATE RECEPTORS REVEAL BIOLOGI TRAFFICKING STATES AND DIVERSITY IN FOLATE AND ANTI RECOGNITION. PROC.NATL.ACAD.SCI.USA V. 110 15180 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:302;
Invalid;
none;
submit data
39.098 K [K+]
NAG NAG A:307;
A:305;
Invalid;
Invalid;
none;
none;
submit data
408.404 n/a O=C(N...
CL A:304;
A:303;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MTX A:301;
Valid;
none;
Kd = 40 nM
454.439 C20 H22 N8 O5 CN(Cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KMZ 2.3 Å NON-ENZYME: SIGNAL_HORMONE HUMAN FOLATE RECEPTOR BETA (FOLR2) IN COMPLEX WITH THE FOLAT HOMO SAPIENS FOLATE RECEPTOR BETA FOLR2 FOLATE RECEPTOR FOLIC ACID FOMETHYLTETRAHYDROFOLATE ANTIFOLATES FOLATE-CONJUGATES GPIPROTEIN ON EUKARYOTIC MEMBRANE TRANSPORT PROTEIN MEMBRANE
Ref.: STRUCTURES OF HUMAN FOLATE RECEPTORS REVEAL BIOLOGI TRAFFICKING STATES AND DIVERSITY IN FOLATE AND ANTI RECOGNITION. PROC.NATL.ACAD.SCI.USA V. 110 15180 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4KMZ Kd = 2.7 nM FOL C19 H19 N7 O6 c1cc(ccc1C....
2 4KN0 Kd = 40 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
3 4KN1 Kd = 144 nM 04J C19 H20 N8 O5 c1cc(ccc1C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 4KMZ Kd = 2.7 nM FOL C19 H19 N7 O6 c1cc(ccc1C....
2 4KN0 Kd = 40 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
3 4KN1 Kd = 144 nM 04J C19 H20 N8 O5 c1cc(ccc1C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4KMZ Kd = 2.7 nM FOL C19 H19 N7 O6 c1cc(ccc1C....
2 4KN0 Kd = 40 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
3 4KN1 Kd = 144 nM 04J C19 H20 N8 O5 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MTX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MTX 1 1
2 3BI 0.783505 0.884058
3 2MX 0.778947 0.924242
4 04J 0.663043 0.870968
5 MT1 0.632653 0.968254
6 MOT 0.534653 0.923077
7 COP 0.453782 0.815385
8 FOL 0.410714 0.779412
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KMZ; Ligand: FOL; Similar sites found: 3
This union binding pocket(no: 1) in the query (biounit: 4kmz.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5BRP PNG 0.02209 0.40047 3.38164
2 4NV1 4TG 0.01802 0.406 7.72947
3 1UH4 GLC 0.004613 0.43218 8.69565
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