Receptor
PDB id Resolution Class Description Source Keywords
2GPT 1.95 Å EC: 1.1.1.25 CRYSTAL STRUCTURE OF ARABIDOPSIS DEHYDROQUINATE DEHYDRATASE- SHIKIMATE DEHYDROGENASE IN COMPLEX WITH TARTRATE AND S HIKIMATE ARABIDOPSIS THALIANA TYPE I DEHYDROQUINATE DEHYDRATASE AROE SHIKIMATE DEHYDROGENASE ARABIDOPSIS THALIANA SHIKIMATE TARTRATE BIFUNCTIONAL ENZYME OXIDOREDUCTASE LYASE
Ref.: STRUCTURE OF ARABIDOPSIS DEHYDROQUINATE DEHYDRATASE-SHIKIMATE DEHYDROGENASE AND IMPLICATIONS FOR METABOLIC CHANNELING IN THE SHIKIMATE PATHWAY BIOCHEMISTRY V. 45 7787 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SKM A:4733;
Valid;
none;
submit data
174.151 C7 H10 O5 C1[C@...
SO4 A:1402;
A:1403;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
TLA A:4988;
Valid;
none;
submit data
150.087 C4 H6 O6 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GPT 1.95 Å EC: 1.1.1.25 CRYSTAL STRUCTURE OF ARABIDOPSIS DEHYDROQUINATE DEHYDRATASE- SHIKIMATE DEHYDROGENASE IN COMPLEX WITH TARTRATE AND S HIKIMATE ARABIDOPSIS THALIANA TYPE I DEHYDROQUINATE DEHYDRATASE AROE SHIKIMATE DEHYDROGENASE ARABIDOPSIS THALIANA SHIKIMATE TARTRATE BIFUNCTIONAL ENZYME OXIDOREDUCTASE LYASE
Ref.: STRUCTURE OF ARABIDOPSIS DEHYDROQUINATE DEHYDRATASE-SHIKIMATE DEHYDROGENASE AND IMPLICATIONS FOR METABOLIC CHANNELING IN THE SHIKIMATE PATHWAY BIOCHEMISTRY V. 45 7787 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2GPT - TLA C4 H6 O6 [C@@H]([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2GPT - TLA C4 H6 O6 [C@@H]([C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2GPT - TLA C4 H6 O6 [C@@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SKM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SKM 1 1
2 S3P 0.456522 0.641026
Ligand no: 2; Ligand: TLA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 SRT 1 1
2 TLA 1 1
3 TAR 1 1
4 RAT 0.588235 1
5 GAE 0.588235 1
6 LGT 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GPT; Ligand: TLA; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 2gpt.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IP7 FLC 0.00899 0.41097 1.14723
2 5DXT 5H5 0.01507 0.41394 1.91205
3 3TY5 ADP 0.004146 0.43614 2.10325
4 5IR4 ZPE 0.03301 0.4205 2.67686
5 5A5W GUO 0.04841 0.40938 3.16206
6 2C42 PYR 0.02434 0.41654 3.25048
7 5GRF ADP 0.03694 0.40352 3.83481
8 2TPS TPS 0.03428 0.40419 3.96476
9 2R5V HHH 0.00112 0.46247 4.48179
10 3C8F MT2 0.007159 0.40693 4.4898
11 3X27 TRP 0.006377 0.41383 4.77612
12 4D06 NAR 0.02419 0.40702 4.97132
13 1TMM APC 0.0356 0.41365 5.06329
14 1TMM HHR 0.0342 0.41365 5.06329
15 2QM9 TDZ 0.004987 0.44128 5.16129
16 1NFS DED 0.006723 0.42796 5.46448
17 3L9R L9R 0.02819 0.41698 6.12245
18 3OTX AP5 0.04391 0.40447 6.91643
19 2GQR ADP 0.01762 0.40562 7.59494
20 4HIA FMN 0.04718 0.40546 9.09091
21 3T7V MD0 0.006165 0.41799 9.14286
22 2YVO AMP 0.01956 0.4125 15.9341
23 4C2V YJA 0.02289 0.41621 18.1818
24 3NNT DQA 0.0000000002593 0.79408 39.8551
25 4CNO 9PY 0.000002071 0.56663 42.8571
Pocket No.: 2; Query (leader) PDB : 2GPT; Ligand: SKM; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 2gpt.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4EJN 0R4 0.0221 0.40329 1.56951
2 2HK5 1BM 0.01583 0.41248 2.96296
3 3SXF BK5 0.04186 0.40613 3.09917
4 3AJ6 NGA 0.005849 0.41157 3.4965
5 2RKV ZBA 0.0446 0.40762 3.82409
6 2RKV COA 0.04258 0.40572 3.82409
7 2BJU IH4 0.00448 0.45197 4.19426
8 3KRU FMN 0.03427 0.4098 4.37318
9 5DQ8 FLF 0.01889 0.41334 4.58333
10 4CQM NAP 0.04448 0.40141 4.5977
11 2P1M IHP 0.03717 0.40068 5
12 5MJA 7O3 0.01791 0.40215 5.2459
13 3D91 REM 0.02005 0.44415 5.27859
14 5VC5 96M 0.03728 0.40191 5.53633
15 3ATY FMN 0.01959 0.41399 5.5409
16 1IY8 NAD 0.03759 0.40651 5.73614
17 4MPO AMP 0.006253 0.40894 5.88235
18 5UR1 YY9 0.04968 0.40863 6.43087
19 2A3I C0R 0.02662 0.40248 7.11462
20 5HES 032 0.02235 0.40642 7.49186
21 4NG2 OHN 0.02585 0.40471 8.15217
22 3O9L LPN 0.02286 0.42645 10.8434
23 3HF3 FMN 0.02494 0.40552 11.1748
24 4J3L AJ5 0.02143 0.40215 12.8571
25 2BTO GTP 0.02184 0.4115 18.5185
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