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Receptor
PDB id Resolution Class Description Source Keywords
1OF8 1.5 Å EC: 4.1.2.15 DOUBLE COMPLEX OF THE TYROSINE SENSITIVE DAHP SYNTHASE FROM S. CEREVISIAE WITH CO2+, PEP AND THE E4P ANALOGOUE G3P SACCHAROMYCES CEREVISIAE BETA-ALPHA-BARREL LYASE SYNTHASE ALDOLASE SYNTHETASE
Ref.: SUBSTRATE AND METAL COMPLEXES OF 3-DEOXY-D-ARABINO-HEPTULOSONATE-7-PHOSPHATE SYNTHASE FROM SACCHAROMYCES CEREVISIAE PROVIDE NEW INSIGHTS INTO THE CATALYTIC MECHANISM J.MOL.BIOL. V. 337 675 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:1369;
B:1372;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
G3P A:1371;
B:1374;
Valid;
Valid;
none;
none;
submit data
172.074 C3 H9 O6 P C([C@...
GOL A:1372;
B:1371;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PEP A:1370;
B:1373;
Valid;
Valid;
none;
none;
submit data
168.042 C3 H5 O6 P C=C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OF8 1.5 Å EC: 4.1.2.15 DOUBLE COMPLEX OF THE TYROSINE SENSITIVE DAHP SYNTHASE FROM S. CEREVISIAE WITH CO2+, PEP AND THE E4P ANALOGOUE G3P SACCHAROMYCES CEREVISIAE BETA-ALPHA-BARREL LYASE SYNTHASE ALDOLASE SYNTHETASE
Ref.: SUBSTRATE AND METAL COMPLEXES OF 3-DEOXY-D-ARABINO-HEPTULOSONATE-7-PHOSPHATE SYNTHASE FROM SACCHAROMYCES CEREVISIAE PROVIDE NEW INSIGHTS INTO THE CATALYTIC MECHANISM J.MOL.BIOL. V. 337 675 2004
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1OAB - PEP C3 H5 O6 P C=C(C(=O)O....
2 1OFO - PGA C2 H5 O6 P C(C(=O)O)O....
3 1OF6 - DTY C9 H11 N O3 c1cc(ccc1C....
4 1OF8 - G3P C3 H9 O6 P C([C@H](CO....
5 1OFA - PEP C3 H5 O6 P C=C(C(=O)O....
6 1HFB - PEP C3 H5 O6 P C=C(C(=O)O....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1OAB - PEP C3 H5 O6 P C=C(C(=O)O....
2 1OFO - PGA C2 H5 O6 P C(C(=O)O)O....
3 1OF6 - DTY C9 H11 N O3 c1cc(ccc1C....
4 1OF8 - G3P C3 H9 O6 P C([C@H](CO....
5 1OFA - PEP C3 H5 O6 P C=C(C(=O)O....
6 1HFB - PEP C3 H5 O6 P C=C(C(=O)O....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4UMB Ki = 99 uM 0V5 C3 H7 O6 P C[C@H](C(=....
2 4UMC Ki = 360 uM PEQ C3 H7 O6 P C[C@@H](C(....
3 4HSO Kd = 22 uM TYR C9 H11 N O3 c1cc(ccc1C....
4 4UCG - PEP C3 H5 O6 P C=C(C(=O)O....
5 5DCE - TRP C11 H12 N2 O2 c1ccc2c(c1....
6 4UC5 - PHE C9 H11 N O2 c1ccc(cc1)....
7 4HSN - PEP C3 H5 O6 P C=C(C(=O)O....
8 4UMA Ki = 3.9 uM GZ3 C4 H7 O5 P C/C(=CP(=O....
9 1OAB - PEP C3 H5 O6 P C=C(C(=O)O....
10 1OFO - PGA C2 H5 O6 P C(C(=O)O)O....
11 1OF6 - DTY C9 H11 N O3 c1cc(ccc1C....
12 1OF8 - G3P C3 H9 O6 P C([C@H](CO....
13 1OFA - PEP C3 H5 O6 P C=C(C(=O)O....
14 1HFB - PEP C3 H5 O6 P C=C(C(=O)O....
15 1N8F - PEP C3 H5 O6 P C=C(C(=O)O....
16 1GG1 - PGA C2 H5 O6 P C(C(=O)O)O....
17 5CKS Ki = 1.5 uM 52L C7 H14 N O10 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G3P; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 G3P 1 1
2 1GP 1 1
3 GP9 0.551724 0.90625
4 GPE 0.514286 0.731707
5 M2P 0.5 0.882353
6 GOS 0.5 0.882353
7 LX1 0.484848 0.828571
8 A5P 0.484848 0.911765
9 DX5 0.484848 0.911765
10 LXP 0.484848 0.911765
11 HG3 0.482759 0.90625
12 S6P 0.470588 0.939394
13 DXP 0.457143 0.828571
14 G3H 0.4375 0.848485
15 3PG 0.4375 0.852941
16 D5X 0.432432 0.805556
17 CH5 0.425 0.6
18 EFS 0.423077 0.69697
19 M6R 0.421053 0.756098
20 AGP 0.421053 0.756098
21 GSE 0.414634 0.714286
22 E4P 0.411765 0.878788
23 R52 0.405405 0.828571
24 DG6 0.405405 0.885714
25 TX4 0.405405 0.630435
26 R5P 0.405405 0.828571
27 FQ8 0.4 0.885714
Ligand no: 2; Ligand: PEP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PEP 1 1
2 UVW 0.44 0.709677
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OF8; Ligand: G3P; Similar sites found with APoc: 44
This union binding pocket(no: 1) in the query (biounit: 1of8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6GN6 GLC 1.566
2 3FQ8 PMP 1.62162
3 3WCA FPS 2.19178
4 1DQX BMP 2.24719
5 5UXM PEP 2.43243
6 1RM0 NAI 2.43243
7 3FYP PEP 2.5
8 2WQP WQP 2.5788
9 5ABH YWN 2.97297
10 1L8N GCW 2.97297
11 1UZ4 IFL 2.97297
12 5O1I 9GH 3.19635
13 4M6T SAM 3.27869
14 1VL8 NAP 3.37079
15 2HK1 FUD 3.55987
16 2A9W GA9 3.78788
17 3K0T BGC 4.1958
18 2J62 GSZ 4.32432
19 1O5Q PYR 5.2459
20 4IRX INS 5.40541
21 1O9W NAG 5.64972
22 5OLK DTP 5.67568
23 4XQC 13D 5.94595
24 4XQC NAD 5.94595
25 6DVH FMN 5.94595
26 3WQQ IB3 6.21622
27 3WQQ NDP 6.21622
28 3N5O GSH 6.38298
29 1JH7 UVC 7.40741
30 4Z1D PEP 7.6087
31 1OFD FMN 8.10811
32 2D7C GTP 8.38323
33 4C4P GNP 8.67052
34 2HV8 GTP 8.72093
35 2NX1 PEP 9.73783
36 2NX1 RP5 9.73783
37 4HKP TKW 10.5769
38 3GUZ PAF 11.3636
39 3MI2 PFU 11.828
40 1GYM MYG 13.4228
41 1RZM PEP 27.2189
42 1RZM E4P 27.2189
43 3TFC PEP 28.8312
44 4C1K PEP 33.2061
Pocket No.: 2; Query (leader) PDB : 1OF8; Ligand: G3P; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 1of8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2BJK NAD 2.43243
2 5T9F NAP 3.69004
3 5T9F TYR 3.69004
4 4P8K 38C 4.05405
5 4P8K FAD 4.05405
6 5GOP SUC 4.86486
7 1MZV AMP 7.65957
8 1M3U KPL 10.6061
9 3N8K D1X 16.2791
Pocket No.: 3; Query (leader) PDB : 1OF8; Ligand: PEP; Similar sites found with APoc: 54
This union binding pocket(no: 3) in the query (biounit: 1of8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4M5P FMN 1.35135
2 6GN6 GLC 1.566
3 3FQ8 PMP 1.62162
4 4A0M NAD 1.89189
5 6BFG FMN 2.16216
6 5UXM PEP 2.43243
7 2BJK NAD 2.43243
8 1RM0 NAI 2.43243
9 4I8P NAD 2.43243
10 3FYP PEP 2.5
11 1AL8 FMN 2.50696
12 1F8Y 5MD 2.54777
13 2WQP WQP 2.5788
14 6FCX FAD 2.7027
15 4NMC FAD 2.7027
16 5GSN FAD 2.97297
17 3ATY FMN 3.51351
18 1WYV PLP AOA 3.51351
19 2HK1 FUD 3.55987
20 4BXK 1IU 3.78378
21 4P8K 38C 4.05405
22 4P8K FAD 4.05405
23 2QUN FUD 4.13793
24 1HDG NAD 4.21687
25 5XLY C2E 4.27046
26 2J62 GSZ 4.32432
27 3EPO MP5 4.32432
28 3C2O NTM 4.7619
29 2XG9 NOJ GLC 4.86486
30 4QDC ASD 4.86486
31 5YSQ INS 5.24476
32 4IRX INS 5.40541
33 6DVH FMN 5.94595
34 1MDC PLM 6.81818
35 4V24 GYR 7.00809
36 1M5W DXP 7.40741
37 4Z1D PEP 7.6087
38 1G7V PAI 7.74648
39 1OFD FMN 8.10811
40 2RDT 2RD 8.64865
41 2RDT FMN 8.64865
42 3FPF TNA 8.72483
43 3FPF MTA 8.72483
44 5BQS 4VN 8.97833
45 5APK 76E 9.0566
46 2NX1 PEP 9.73783
47 2NX1 RP5 9.73783
48 4EO3 FMN 10.559
49 1M3U KPL 10.6061
50 1DKU ABM 10.7256
51 3VHH VHH 13.0081
52 1RZM PEP 27.2189
53 3TFC PEP 28.8312
54 4C1K PEP 33.2061
Pocket No.: 4; Query (leader) PDB : 1OF8; Ligand: PEP; Similar sites found with APoc: 12
This union binding pocket(no: 4) in the query (biounit: 1of8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2DVX 23A 2.14067
2 6GVZ CHO 2.62295
3 2Z6J FMN 2.97297
4 1KBI FMN 3.24324
5 1XVB BHL 3.52941
6 3KA2 2NC 3.94089
7 2TPS TPS 4.40529
8 2OVW CBI 5.13514
9 1TUF AZ1 5.40541
10 1PVN MZP 5.94595
11 1FA2 DOM 6.48649
12 5NNA BZM 9.4697
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