Receptor
PDB id Resolution Class Description Source Keywords
4KN1 2.3 Å NON-ENZYME: SIGNAL_HORMONE HUMAN FOLATE RECEPTOR BETA (FOLR2) IN COMPLEX WITH THE ANTIF AMINOPTERIN 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+]
CL A:305;
A:304;
A:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
04J A:301;
Valid;
none;
Kd = 144 nM
440.413 C19 H20 N8 O5 c1cc(...
NAG NAG BMA A:306;
Invalid;
none;
submit data
570.545 n/a O=C(N...
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: 04J; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 04J 1 1
2 COP 0.663366 0.931035
3 MTX 0.663043 0.870968
4 FOL 0.545455 0.885246
5 DVP 0.53 0.716418
6 3BI 0.527273 0.771429
7 2MX 0.518519 0.833333
8 PT1 0.505618 0.827586
9 28Z 0.495327 0.857143
10 29C 0.495327 0.857143
11 29D 0.495327 0.857143
12 DZF 0.471154 0.868852
13 MT1 0.448598 0.84375
14 THH 0.431193 0.820895
15 DHF 0.424528 0.815385
16 L37 0.424242 0.822581
17 THF 0.401786 0.712329
18 83A 0.4 0.84375
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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