Receptor
PDB id Resolution Class Description Source Keywords
4EJ1 1.75 Å EC: 1.5.1.3 BINDING OF NB113 CAMELID ANTIBODY FRAGMENT WITH THE BINARY D COMPLEX ESCHERICHIA COLI FOLATE OXIDOREDUCTASE-IMMUNE SYSTEM COMPLEX
Ref.: MECHANISTIC ANALYSIS OF ALLOSTERIC AND NON-ALLOSTER EFFECTS ARISING FROM NANOBODY BINDING TO TWO EPITOP DIHYROFOLATE REDUCTASE OF ESCHERICHIA COLI. BIOCHIM.BIOPHYS.ACTA V.1834 2147 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:202;
B:202;
A:204;
A:203;
B:204;
B:203;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
FOL B:201;
A:201;
Valid;
Valid;
none;
none;
submit data
441.397 C19 H19 N7 O6 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EJ1 1.75 Å EC: 1.5.1.3 BINDING OF NB113 CAMELID ANTIBODY FRAGMENT WITH THE BINARY D COMPLEX ESCHERICHIA COLI FOLATE OXIDOREDUCTASE-IMMUNE SYSTEM COMPLEX
Ref.: MECHANISTIC ANALYSIS OF ALLOSTERIC AND NON-ALLOSTER EFFECTS ARISING FROM NANOBODY BINDING TO TWO EPITOP DIHYROFOLATE REDUCTASE OF ESCHERICHIA COLI. BIOCHIM.BIOPHYS.ACTA V.1834 2147 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4EJ1 - FOL C19 H19 N7 O6 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4EJ1 - FOL C19 H19 N7 O6 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4EJ1 - FOL C19 H19 N7 O6 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FOL; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 FOL 1 1
2 28Z 0.617647 0.967742
3 29C 0.617647 0.967742
4 29D 0.617647 0.967742
5 DZF 0.58 0.983333
6 04J 0.545455 0.885246
7 DHF 0.514563 0.863636
8 9L9 0.45 0.791045
9 3TZ 0.447368 0.863636
10 FON 0.447368 0.802817
11 THF 0.446429 0.780822
12 83A 0.445455 0.921875
13 TLL 0.436975 0.75
14 LYA 0.429907 0.875
15 FFO 0.429825 0.802817
16 THG 0.428571 0.863636
17 1YJ 0.428571 0.863636
18 C2F 0.421053 0.77027
19 MTX 0.410714 0.779412
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EJ1; Ligand: FOL; Similar sites found: 26
This union binding pocket(no: 1) in the query (biounit: 4ej1.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RYD GLC 0.01563 0.41014 4.47761
2 3IX8 TX3 0.005978 0.42048 5.03145
3 1USF NAP 0.01863 0.4039 5.05618
4 5IF4 6AK 0.01706 0.40199 5.22388
5 3RV5 DXC 0.004177 0.46957 5.61798
6 4H07 IPH 0.01566 0.40503 5.84416
7 3TDC 0EU 0.00007479 0.55309 5.97015
8 2E2R 2OH 0.007444 0.42642 6.71642
9 3WYJ H78 0.02701 0.41985 6.91824
10 3OV6 MK0 0.01937 0.4019 8.1761
11 1SR7 MOF 0.01102 0.41476 8.80503
12 4MNS 2AX 0.02783 0.40964 8.80503
13 1LN1 DLP 0.007752 0.42324 8.95522
14 5IR4 ZPE 0.01466 0.41926 8.95522
15 2I0G I0G 0.01973 0.41868 8.95522
16 3CV2 COA 0.0283 0.40026 9.43396
17 5AAV GW5 0.01464 0.42819 10.4478
18 4QJL COA 0.005195 0.42177 10.4478
19 2QE4 JJ3 0.01894 0.42033 10.4478
20 1GEG GLC 0.008059 0.41581 11.3208
21 4UMX VVS 0.0459 0.43382 13.2075
22 1EWF PC1 0.01975 0.41105 14.1791
23 5LOF 70R 0.01861 0.40148 16.9811
24 4QJK COA 0.003304 0.43085 18.6567
25 4UCC ZKW 0.002017 0.4752 18.8679
26 3W54 RNB 0.006096 0.40976 28.3582
Pocket No.: 2; Query (leader) PDB : 4EJ1; Ligand: FOL; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 4ej1.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NJR XYL 0.01913 0.40301 3.77358
2 1USF FMN 0.01364 0.41009 5.05618
3 1J78 OLA 0.02308 0.41083 5.97015
4 2ZCQ B65 0.03031 0.40768 5.97015
5 4QXR 1YE 0.02291 0.40621 7.46269
6 5IKH 6BW 0.009909 0.42182 7.54717
7 4X7Y SAH 0.0274 0.40905 8.20895
8 3Q8G PEE 0.03795 0.40952 11.194
9 4EU7 COA 0.02618 0.40637 11.9497
10 4EU7 CIT 0.02735 0.40637 11.9497
11 3B1M KRC 0.01179 0.40414 14.9254
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