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 B:1;
C:1;
 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 289 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 214 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 181 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 (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: MTX; Similar ligands found: 10
No: Ligand Similarity coefficient
1 THG 0.9330
2 DHF 0.9249
3 LYA 0.9222
4 CB3 0.9108
5 DZF 0.9044
6 FFO 0.8934
7 GPB 0.8911
8 LY3 0.8744
9 D16 0.8666
10 GHW 0.8601
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KMZ; Ligand: FOL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4kmz.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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