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Receptor
PDB id Resolution Class Description Source Keywords
3HY3 1.8 Å EC: 6.3.3.2 STRUCTURE OF HUMAN MTHFS WITH 10-FORMYLTETRAHYDROFOLATE HOMO SAPIENS ANTIFOLATE CANCER 10-FORMYLTETRAHYDROFOLATE ATP-BINDING BINDING LIGASE MAGNESIUM NUCLEOTIDE-BINDING
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF HUMAN 5,10-METHENYLTETRAHYDROFOLATE SYNTHETASE BY N10-SUB FOLATE ANALOGUES CANCER RES. V. 69 7294 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
10F A:501;
Valid;
none;
submit data
479.487 C20 H29 N7 O7 c1cc(...
MG A:206;
A:207;
A:208;
A:209;
A:210;
A:211;
A:212;
A:213;
A:214;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NI A:204;
A:205;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HY3 1.8 Å EC: 6.3.3.2 STRUCTURE OF HUMAN MTHFS WITH 10-FORMYLTETRAHYDROFOLATE HOMO SAPIENS ANTIFOLATE CANCER 10-FORMYLTETRAHYDROFOLATE ATP-BINDING BINDING LIGASE MAGNESIUM NUCLEOTIDE-BINDING
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF HUMAN 5,10-METHENYLTETRAHYDROFOLATE SYNTHETASE BY N10-SUB FOLATE ANALOGUES CANCER RES. V. 69 7294 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3HY3 - 10F C20 H29 N7 O7 c1cc(ccc1C....
2 3HY6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3HY3 - 10F C20 H29 N7 O7 c1cc(ccc1C....
2 3HY6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3HY3 - 10F C20 H29 N7 O7 c1cc(ccc1C....
2 3HY6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 10F; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 10F 1 1
2 1YA 0.504505 0.893939
3 6DD 0.408696 0.887097
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HY3; Ligand: 10F; Similar sites found with APoc: 40
This union binding pocket(no: 1) in the query (biounit: 3hy3.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4GYI ADP 1.47783
2 3DAK ANP 1.97044
3 4CS9 AMP 2.1164
4 5C9P FUC 2.46305
5 3LJU IP9 2.95567
6 1QH9 LAC 2.95567
7 2GK6 ADP 2.95567
8 6FOF LAT 3.06122
9 3T3Z 9PL 3.44828
10 2XOC ADE 3.44828
11 3PPQ CHT 3.44828
12 2IF8 ADP 3.44828
13 5WXU FLC 3.44828
14 3DLS ADP 3.44828
15 2O66 FLC 3.7037
16 5AWM ANP 3.94089
17 5GMD AMP 3.94089
18 3X01 AMP 3.94089
19 1FNZ A2G 4.4335
20 1SQL GUN 4.79452
21 3THR C2F 4.92611
22 4Y8D 49J 4.92611
23 3ALN ANP 4.92611
24 1VRP IOM 5.91133
25 1YTV MAL 5.91133
26 3HQP OXL 5.91133
27 3COB ADP 6.40394
28 6AC9 ANP 7.38916
29 5F1V 3VN 7.38916
30 3B6R CRN 7.88177
31 1U6R IOM 8.37438
32 1OFZ FUL 8.86699
33 2P3V SRT 9.35961
34 5NLD LBT 10.0719
35 3LTW HLZ 10.3448
36 2QJT AMP 10.8374
37 2OG2 MLI 11.33
38 3PGU OLA 11.8227
39 2WQ4 SFU 14.1026
40 4OGQ 7PH 27.5862
Pocket No.: 2; Query (leader) PDB : 3HY3; Ligand: 10F; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 3hy3.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5T63 ALA ALA ALA ALA 2.95567
2 2B99 RDL 4.48718
3 5NM7 GLY 4.51128
4 4K7O EKZ 4.7619
5 5A0U CHT 4.92611
6 5A96 GTP 11.33
Pocket No.: 3; Query (leader) PDB : 3HY3; Ligand: 10F; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3hy3.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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