Receptor
PDB id Resolution Class Description Source Keywords
4LXX 1.45 Å EC: 2.-.-.- CRYSTAL STRUCTURE WLARD, A SUGAR 3N-FORMYL TRANSFERASE IN TH OF DTDP-FUC3NFO AND 5-N-FORMYL-THF CAMPYLOBACTER JEJUNI SUBSP. JEJUNI FMT FORMYLTRANSFERASE FORMYLATION TRANSFERASE
Ref.: STRUCTURE OF A SUGAR N-FORMYLTRANSFERASE FROM CAMPY JEJUNI. BIOCHEMISTRY V. 52 6114 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPO B:302;
A:303;
B:303;
A:302;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
209.263 C7 H15 N O4 S C1COC...
EDO B:308;
B:306;
B:305;
B:307;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FON A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
473.439 C20 H23 N7 O7 c1cc(...
CL A:305;
Invalid;
none;
submit data
35.453 Cl [Cl-]
FNF B:304;
A:304;
Valid;
Valid;
none;
none;
submit data
575.355 C17 H27 N3 O15 P2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LXQ 1.4 Å EC: 2.-.-.- CRYSTAL STRUCTURE WLARD, A SUGAR 3N-FORMYL TRANSFERASE IN TH OF DTDP AND 5-N-FORMYL-THF CAMPYLOBACTER JEJUNI SUBSP. JEJUNI FORMYL TRANSFERASE TRANSFERASE
Ref.: STRUCTURE OF A SUGAR N-FORMYLTRANSFERASE FROM CAMPY JEJUNI. BIOCHEMISTRY V. 52 6114 2013
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4LXY - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
2 4LY3 - 1YJ C19 H23 N7 O6 c1cc(ccc1C....
3 4LXX - FON C20 H23 N7 O7 c1cc(ccc1C....
4 4LXQ - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 4LXU - FON C20 H23 N7 O7 c1cc(ccc1C....
6 4LY0 - 1YA C20 H23 N7 O7 c1cc(ccc1C....
7 4LXT - FON C20 H23 N7 O7 c1cc(ccc1C....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 4LXY - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
2 4LY3 - 1YJ C19 H23 N7 O6 c1cc(ccc1C....
3 4LXX - FON C20 H23 N7 O7 c1cc(ccc1C....
4 4LXQ - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 4LXU - FON C20 H23 N7 O7 c1cc(ccc1C....
6 4LY0 - 1YA C20 H23 N7 O7 c1cc(ccc1C....
7 4LXT - FON C20 H23 N7 O7 c1cc(ccc1C....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4LXY - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
2 4LY3 - 1YJ C19 H23 N7 O6 c1cc(ccc1C....
3 4LXX - FON C20 H23 N7 O7 c1cc(ccc1C....
4 4LXQ - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 4LXU - FON C20 H23 N7 O7 c1cc(ccc1C....
6 4LY0 - 1YA C20 H23 N7 O7 c1cc(ccc1C....
7 4LXT - FON C20 H23 N7 O7 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FON; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 FON 1 1
2 FFO 0.683168 1
3 TLL 0.663551 0.931507
4 C2F 0.550459 0.957747
5 THF 0.536364 0.943662
6 MHF 0.535714 0.881579
7 DHF 0.523364 0.926471
8 1YJ 0.518182 0.926471
9 THG 0.518182 0.926471
10 THH 0.486726 0.8
11 21V 0.469027 0.847222
12 DDF 0.469027 0.847222
13 DZF 0.447368 0.788732
14 FOL 0.447368 0.802817
15 TMF 0.428571 0.866667
16 9L9 0.420561 0.855072
17 LYA 0.415929 0.72973
18 MEF 0.413223 0.881579
19 1YA 0.413223 0.970588
20 83A 0.40678 0.77027
Ligand no: 2; Ligand: FNF; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 FNF 1 1
2 1YF 1 1
3 MMF 0.83871 0.986667
4 4TG 0.785714 1
5 TRH 0.776596 0.986486
6 1JB 0.776596 0.986486
7 18T 0.776596 0.986486
8 QUH 0.76699 0.986667
9 FUH 0.76699 0.986667
10 T3F 0.760417 0.986667
11 T3Q 0.760417 0.986667
12 QDM 0.73 0.948052
13 0FX 0.71 0.986667
14 T46 0.683168 0.986486
15 DAU 0.68 0.96
16 TDX 0.67 0.972973
17 3R2 0.653465 0.947368
18 0N2 0.650485 0.973684
19 TTP 0.638298 0.92
20 TYD 0.630435 0.92
21 3YN 0.625 0.96
22 DWN 0.609524 0.960526
23 7SG 0.587302 0.890244
24 TQP 0.587302 0.890244
25 TLO 0.582524 0.921053
26 JHZ 0.581818 0.935897
27 AKM 0.581818 0.936709
28 TMP 0.576087 0.906667
29 T5K 0.55814 0.902439
30 T4K 0.55814 0.902439
31 TBD 0.490196 0.884615
32 T5A 0.488 0.86747
33 DT DT PST 0.474138 0.884615
34 AZD 0.462963 0.8625
35 0DN 0.462366 0.789474
36 DT DT DT DT DT 0.46087 0.921053
37 ATY 0.457944 0.921053
38 THM 0.456522 0.826667
39 LLT 0.456522 0.826667
40 THP 0.441176 0.893333
41 UFP 0.44 0.835443
42 TPE 0.435897 0.922078
43 ATM 0.433962 0.85
44 T3P 0.424242 0.868421
45 BRU 0.421569 0.835443
46 5HU 0.421569 0.894737
47 DUT 0.420561 0.88
48 D3T 0.420561 0.894737
49 DT ME6 DT 0.418605 0.873418
50 5IU 0.417476 0.835443
51 NYM 0.417476 0.907895
52 FDM 0.417476 0.848101
53 TXS 0.411765 0.772152
54 4TA 0.410448 0.833333
55 DUD 0.409524 0.88
56 BVP 0.407407 0.87013
57 T3S 0.403846 0.794872
58 ABT 0.401709 0.841463
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LXQ; Ligand: FON; Similar sites found: 38
This union binding pocket(no: 1) in the query (biounit: 4lxq.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3H9R TAK 0.03961 0.40562 1.09489
2 2JBM SRT 0.0434 0.40678 1.82482
3 1PVS 7HP 0.0257 0.40466 1.82482
4 5FJJ MAN 0.001017 0.48701 2.18978
5 2Z9I GLY ALA THR VAL 0.04372 0.40359 2.55474
6 4B2D SER 0.02354 0.40719 3.28467
7 1JG3 ADN 0.007945 0.41922 3.40426
8 3R4S SIA 0.001068 0.49297 3.64964
9 3O7J 2AL 0.03843 0.4027 3.7037
10 1EXF GLY 0.004139 0.49931 4.13223
11 4G9N NGA 0.005581 0.46288 4.1958
12 1ZD9 GDP 0.01671 0.40428 4.25532
13 4UCI ADN 0.02244 0.42098 5.10949
14 4C2C ALA ALA ALA 0.03281 0.41372 5.10949
15 1QY8 RDI 0.02459 0.40248 5.20446
16 5FUI APY 0.004185 0.44481 5.30303
17 4NOS H4B 0.002523 0.48236 5.47445
18 3VM7 GLC 0.04079 0.40595 6.20438
19 2W7Y A2G GAL FUC 0.02712 0.40362 6.93431
20 2NGR AF3 0.01294 0.43597 8.97436
21 4WQQ MAN 0.03471 0.41428 9.21986
22 2G50 ALA 0.03056 0.41648 9.48905
23 2WDQ TEO 0.04747 0.40515 10.084
24 3W9F I3P 0.01207 0.44777 10.7692
25 3DCJ THH 0.00000003006 0.68627 11.6279
26 1GAR U89 0.00004911 0.47363 16.9811
27 1RC0 KT5 0.000000464 0.55511 17.7034
28 1GRN AF3 0.03516 0.41232 20.197
29 4TTS 6DD 0.0000002865 0.60298 21.1679
30 5VYQ FON 0.0000000165 0.71873 24.3137
31 5VYQ 0FX 0.0003362 0.49733 24.3137
32 2BLN FON 0.0000000006276 0.65895 29.562
33 2BLN U5P 0.000000006059 0.62762 29.562
34 2CFI ZZZ 0.00001769 0.58205 30.3951
35 4YFY 1YJ 0.0000000003518 0.76804 30.7087
36 4YFY 0FX 0.008887 0.44007 30.7087
37 5VYR B62 0.000000003816 0.58094 40.2299
38 5VYR GMP 0.000000003816 0.58094 40.2299
Pocket No.: 2; Query (leader) PDB : 4LXQ; Ligand: FON; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4lxq.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4LXQ; Ligand: TYD; Similar sites found: 35
This union binding pocket(no: 3) in the query (biounit: 4lxq.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JBM SRT 0.0434 0.40678 1.82482
2 1PVS 7HP 0.0257 0.40466 1.82482
3 5FJJ MAN 0.001017 0.48701 2.18978
4 2Z9I GLY ALA THR VAL 0.04372 0.40359 2.55474
5 4B2D SER 0.02354 0.40719 3.28467
6 1JG3 ADN 0.007945 0.41922 3.40426
7 3R4S SIA 0.001068 0.49297 3.64964
8 1EXF GLY 0.004139 0.49931 4.13223
9 4G9N NGA 0.005581 0.46288 4.1958
10 1ZD9 GDP 0.01671 0.40428 4.25532
11 4UCI ADN 0.02244 0.42098 5.10949
12 4C2C ALA ALA ALA 0.03281 0.41372 5.10949
13 1QY8 RDI 0.02459 0.40248 5.20446
14 5FUI APY 0.004185 0.44481 5.30303
15 4NOS H4B 0.002523 0.48236 5.47445
16 3VM7 GLC 0.04079 0.40595 6.20438
17 2W7Y A2G GAL FUC 0.02712 0.40362 6.93431
18 4WQQ MAN 0.03471 0.41428 9.21986
19 1C3V PDC 0.02473 0.42233 9.38776
20 2G50 ALA 0.03056 0.41648 9.48905
21 3W9F I3P 0.01207 0.44777 10.7692
22 3DCJ THH 0.00000003006 0.68627 11.6279
23 1GAR U89 0.00004911 0.47363 16.9811
24 1RC0 KT5 0.000000464 0.509 17.7034
25 1GRN AF3 0.03516 0.41232 20.197
26 4TTS 6DD 0.0000002865 0.60298 21.1679
27 5VYQ FON 0.0000000165 0.71873 24.3137
28 5VYQ 0FX 0.0003362 0.49733 24.3137
29 2BLN FON 0.0000000006276 0.65895 29.562
30 2BLN U5P 0.000000006059 0.62762 29.562
31 2CFI ZZZ 0.00001769 0.58205 30.3951
32 4YFY 1YJ 0.0000000003518 0.76804 30.7087
33 4YFY 0FX 0.008887 0.44007 30.7087
34 5VYR B62 0.000000003816 0.58094 40.2299
35 5VYR GMP 0.000000003816 0.58094 40.2299
Pocket No.: 4; Query (leader) PDB : 4LXQ; Ligand: TYD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4lxq.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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