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: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 1GP 1 1
2 G3P 1 1
3 GP9 0.551724 0.90625
4 GPE 0.514286 0.731707
5 M2P 0.5 0.882353
6 LX1 0.484848 0.828571
7 A5P 0.484848 0.911765
8 DX5 0.484848 0.911765
9 LXP 0.484848 0.911765
10 HG3 0.482759 0.90625
11 S6P 0.470588 0.939394
12 DXP 0.457143 0.828571
13 G3H 0.4375 0.848485
14 3PG 0.4375 0.852941
15 D5X 0.432432 0.805556
16 CH5 0.425 0.6
17 EFS 0.423077 0.69697
18 M6R 0.421053 0.756098
19 AGP 0.421053 0.756098
20 GSE 0.414634 0.714286
21 E4P 0.411765 0.878788
22 R5P 0.405405 0.828571
23 DG6 0.405405 0.885714
24 TX4 0.405405 0.630435
25 R52 0.405405 0.828571
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: 22
This union binding pocket(no: 1) in the query (biounit: 1of8.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FQ8 PMP 0.01661 0.40033 1.62162
2 3WCA FPS 0.0163 0.40503 2.19178
3 1DQX BMP 0.01134 0.40657 2.24719
4 2BJK NAD 0.02282 0.40629 2.43243
5 3FYP PEP 0.000007644 0.49707 2.5
6 2WQP WQP 0.01297 0.40978 2.5788
7 1UZ4 IFL 0.01115 0.41334 2.97297
8 4M6T SAM 0.009634 0.42761 3.27869
9 2HK1 FUD 0.01381 0.40335 3.55987
10 2A9W GA9 0.01791 0.40215 3.78788
11 2J62 GSZ 0.004163 0.43027 4.32432
12 3MGB GHP 3MY 3FG GHP GHP OMY 3FG 0.01461 0.40216 5.01567
13 4IRX INS 0.01226 0.40161 5.40541
14 4Z1D PEP 0.0000007884 0.62687 7.6087
15 4C4P GNP 0.008216 0.41781 8.67052
16 2HV8 GTP 0.01253 0.40764 8.72093
17 2NX1 RP5 0.0000004652 0.48986 9.73783
18 1QB7 ADE 0.006739 0.41397 9.74576
19 1RZM PEP 0.000000004579 0.7311 27.2189
20 1RZM E4P 0.000002813 0.60408 27.2189
21 3TFC PEP 0.0000000002887 0.79096 28.8312
22 4C1K PEP 0.0000000005521 0.66037 33.2061
Pocket No.: 2; Query (leader) PDB : 1OF8; Ligand: G3P; 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: 1of8.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1OF8; Ligand: PEP; Similar sites found: 25
This union binding pocket(no: 3) in the query (biounit: 1of8.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FQ8 PMP 0.01034 0.42234 1.62162
2 4A0M NAD 0.04257 0.40191 1.89189
3 2BJK NAD 0.01028 0.43564 2.43243
4 3FYP PEP 0.000002907 0.54776 2.5
5 2WQP WQP 0.01796 0.41444 2.5788
6 1WYV PLP AOA 0.01842 0.40119 3.51351
7 2HK1 FUD 0.01126 0.40058 3.55987
8 2J62 GSZ 0.00292 0.45176 4.32432
9 3EPO MP5 0.01563 0.40659 4.32432
10 2XG9 NOJ GLC 0.02884 0.41298 4.86486
11 4QDC ASD 0.01471 0.40407 4.86486
12 4IRX INS 0.008799 0.4003 5.40541
13 1MDC PLM 0.0214 0.40476 6.81818
14 4Z1D PEP 0.0000002614 0.6412 7.6087
15 1G7V PAI 0.01829 0.40135 7.74648
16 2RDT 2RD 0.03324 0.40543 8.64865
17 2RDT FMN 0.02753 0.40352 8.64865
18 2NX1 RP5 0.000000552 0.45873 9.73783
19 4EO3 FMN 0.01784 0.40715 10.559
20 1M3U KPL 0.005644 0.41489 10.6061
21 1DKU ABM 0.01552 0.40232 10.7256
22 1RZM PEP 0.000000001696 0.73836 27.2189
23 1RZM E4P 0.001006 0.47186 27.2189
24 3TFC PEP 0.00000000009764 0.79888 28.8312
25 4C1K PEP 0.0000000002228 0.74661 33.2061
Pocket No.: 4; Query (leader) PDB : 1OF8; Ligand: PEP; 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: 1of8.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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