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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 14 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 29D 0.617647 0.967742
3 29C 0.617647 0.967742
4 28Z 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 with APoc: 63
This union binding pocket(no: 1) in the query (biounit: 4ej1.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 4RJD TFP None
3 1UO4 PIH None
4 3KPE TM3 None
5 2WOR 2AN 2
6 3KP6 SAL 2.64901
7 1RYD GLC 4.47761
8 3A16 PXO 5.03145
9 1USF NAP 5.05618
10 5LY1 PPI 5.22388
11 5EY0 GTP 5.22388
12 1DTL BEP 5.22388
13 5IF4 6AK 5.22388
14 4WGF HX2 5.22388
15 3RV5 DXC 5.61798
16 5DQY BEZ 5.71429
17 4H07 IPH 5.84416
18 1TV5 N8E 5.97015
19 3TDC 0EU 5.97015
20 1PIG BGC 5.97015
21 3O01 DXC 5.97015
22 5UGW GSH 6.28931
23 5F6U 5VK 6.36943
24 2E2R 2OH 6.71642
25 3WYJ H78 6.91824
26 1HBK COA 7.86517
27 1HBK MYR 7.86517
28 3OV6 MK0 8.1761
29 1T0S BML 8.20895
30 1SR7 MOF 8.80503
31 4MNS 2AX 8.80503
32 3B6C SDN 8.95522
33 1LN1 DLP 8.95522
34 2I0G I0G 8.95522
35 2YPO PHE 8.95522
36 2BHW NEX 8.95522
37 4XT8 TMQ 9.43396
38 4XT8 NAP 9.43396
39 6CS8 F9Y 9.43396
40 3CV2 COA 9.43396
41 1JQY A32 9.70874
42 6BR8 PGV 10.0629
43 4TV1 36M 10.4478
44 5AAV GW5 10.4478
45 4QJL COA 10.4478
46 2QE4 JJ3 10.4478
47 1GEG GLC 11.3208
48 5L2R MLA 11.3208
49 2GWH PCI 11.9497
50 1EWF PC1 14.1791
51 5I8F ML1 14.4654
52 4WZ8 3W7 14.4654
53 5AEW BNL 14.9254
54 4FHT DHB 15.2866
55 3RMK BML 15.6716
56 4QVH COA 16.9811
57 5LOF 70R 16.9811
58 4G86 BNT 18.239
59 4QJK COA 18.6567
60 4UCC ZKW 18.8679
61 5W97 CHD 21.2766
62 4V1F BQ1 22.093
63 3W54 RNB 28.3582
Pocket No.: 2; Query (leader) PDB : 4EJ1; Ligand: FOL; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 4ej1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1V0C ACO 3.77358
2 1V0C KNC 3.77358
3 1NJR XYL 3.77358
4 4OHU NAD 4.47761
5 4OHU 2TK 4.47761
6 2HZL PYR 5.03145
7 1USF FMN 5.05618
8 1J78 OLA 5.97015
9 2ZCQ B65 5.97015
10 2Q4X HMH 5.97015
11 1NU4 MLA 7.46269
12 5IKH 6BW 7.54717
13 1FX8 BOG 8.1761
14 4X7Y SAH 8.20895
15 3Q8G PEE 11.194
16 3E70 GDP 11.3208
17 4EU7 COA 11.9497
18 4EU7 CIT 11.9497
19 4TWP AXI 11.9497
20 5UC1 486 12.5786
21 3B1M KRC 14.9254
22 5G48 1FL 14.9254
23 2Y69 CHD 15.873
24 4LSJ LSJ 16.3522
25 5ZCO CHD 21.2766
26 5Z84 CHD 21.2766
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