Receptor
PDB id Resolution Class Description Source Keywords
3FQ7 2.15 Å EC: 5.4.3.8 GABACULINE COMPLEX OF GSAM SYNECHOCOCCUS ELONGATUS PCC 6301 DRUG RESISTANCE MICROEVOLUTION INTEGRATED APPROACH CHLOROPHYLL BIOSYNTHESIS CYTOPLASM ISOMERASE PORPHYRIN BIOSYNTHESIS PYRIDOXAL PHOSPHATE
Ref.: ABSENCE OF A CATALYTIC WATER CONFERS RESISTANCE TO THE NEUROTOXIN GABACULINE. FASEB J. V. 24 404 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PXG A:1434;
B:2434;
 Valid;
Valid;
 none;
none;
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368.278 C15 H17 N2 O7 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FQ8 2 Å EC: 5.4.3.8 M248I MUTANT OF GSAM SYNECHOCOCCUS ELONGATUS PCC 6301 DRUG RESISTANCE MICROEV0LUTION INTEGRATED APPROACH CHLOROPHYLL BIOSYNTHESIS CYTOPLASM ISOMERASE PORPHYRIN BIOSYNTHESIS PYRIDOXAL PHOSPHATE
Ref.: ABSENCE OF A CATALYTIC WATER CONFERS RESISTANCE TO THE NEUROTOXIN GABACULINE. FASEB J. V. 24 404 2010
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2HOZ - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 2GSA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
3 3FQ8 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 3FQ7 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
5 2HP1 - EA5 C13 H22 N3 O7 P Cc1c(c(c(c....
6 3FQA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2HOZ - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 2GSA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
3 3FQ8 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 3FQ7 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
5 2HP1 - EA5 C13 H22 N3 O7 P Cc1c(c(c(c....
6 3FQA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
7 3BS8 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2HOZ - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 2GSA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
3 3FQ8 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 3FQ7 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
5 2HP1 - EA5 C13 H22 N3 O7 P Cc1c(c(c(c....
6 3BS8 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PXG; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 PXG 1 1
2 GAB PLP 0.670732 0.95
3 PSZ 0.641975 0.892308
4 PLG 0.551282 0.873016
5 PLA 0.542169 0.820895
6 PDA 0.530864 0.887097
7 P1T 0.530864 0.833333
8 PP3 0.530864 0.887097
9 PDD 0.530864 0.887097
10 C6P 0.53012 0.873016
11 RW2 0.52809 0.835821
12 IK2 0.52439 0.833333
13 2BK 0.518072 0.887097
14 TLP 0.518072 0.887097
15 2BO 0.518072 0.887097
16 PMH 0.518072 0.753425
17 PLS 0.518072 0.873016
18 5PA 0.518072 0.861538
19 PPD 0.511905 0.873016
20 7TS 0.511628 0.714286
21 CBA 0.511628 0.846154
22 PY5 0.505882 0.820895
23 QLP 0.505747 0.797101
24 PMG 0.505747 0.797101
25 PDG 0.494253 0.846154
26 7XF 0.494253 0.846154
27 PGU 0.494253 0.846154
28 ILP 0.494253 0.859375
29 IN5 0.493827 0.854839
30 LPI 0.488636 0.785714
31 PY6 0.483146 0.797101
32 76U 0.483146 0.833333
33 HEY 0.483146 0.820895
34 AQ3 0.479167 0.936508
35 0PR 0.478261 0.919355
36 ORX 0.477778 0.833333
37 EA5 0.477778 0.808824
38 N5F 0.477778 0.833333
39 3LM 0.477778 0.797101
40 PL8 0.473118 0.767123
41 PE1 0.472527 0.833333
42 33P 0.470588 0.84127
43 PXP 0.466667 0.8
44 DN9 0.463158 0.753425
45 PL4 0.462366 0.833333
46 PMP 0.460526 0.866667
47 DCS 0.455556 0.723684
48 PL2 0.455556 0.742857
49 GT1 0.454545 0.71875
50 CKT 0.453488 0.857143
51 KAM 0.452632 0.833333
52 7B9 0.447917 0.8
53 1D0 0.434343 0.921875
54 0LD 0.433962 0.707317
55 ACZ PLP 0.43 0.890625
56 9YM 0.425532 0.818182
57 PLR 0.413333 0.704918
Similar Ligands (3D)
Ligand no: 1; Ligand: PXG; Similar ligands found: 11
No: Ligand Similarity coefficient
1 GBC PLP 0.9803
2 P3B 0.9515
3 6DF 0.9056
4 2B1 0.9018
5 PL6 0.8966
6 CAN PLP 0.8801
7 2B9 0.8774
8 EXT 0.8740
9 LCS 0.8646
10 PFM 0.8630
11 PLP 2ML 0.8630
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FQ8; Ligand: PMP; Similar sites found with APoc: 24
This union binding pocket(no: 1) in the query (biounit: 3fq8.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4E3Q PMP 31.6159
2 4E3Q PMP 31.6159
3 4E3Q PMP 31.6159
4 4E3Q PMP 31.6159
5 4E3Q PMP 31.6159
6 4E3Q PMP 31.6159
7 3A8U PLP 32.294
8 6S4G PMP 33.0211
9 6S4G PMP 33.0211
10 4UOX PLP 33.7237
11 4UOX PLP 33.7237
12 6FYQ PLP 33.7237
13 4UOX PUT 33.7237
14 4UOX PLP PUT 33.7237
15 4UHO PLP 35.5972
16 6IO1 PMP 35.5972
17 6S54 PLP 35.8314
18 6S54 PLP 35.8314
19 6S54 PLP 35.8314
20 6S54 PLP 35.8314
21 1SFF IK2 39.6714
22 1SFF IK2 39.6714
23 1SFF IK2 39.6714
24 1SFF IK2 39.6714
Pocket No.: 2; Query (leader) PDB : 3FQ8; Ligand: PMP; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 3fq8.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4E3Q PMP 31.6159
2 4E3Q PMP 31.6159
3 4E3Q PMP 31.6159
4 4E3Q PMP 31.6159
5 4E3Q PMP 31.6159
6 4E3Q PMP 31.6159
7 3A8U PLP 32.294
8 6S4G PMP 33.0211
9 6S4G PMP 33.0211
10 4UOX PLP 33.7237
11 4UOX PLP 33.7237
12 6FYQ PLP 33.7237
13 4UHO PLP 35.5972
14 6S54 PLP 35.8314
15 6S54 PLP 35.8314
16 6S54 PLP 35.8314
17 6S54 PLP 35.8314
18 1SFF IK2 39.6714
19 1SFF IK2 39.6714
20 1SFF IK2 39.6714
21 4AOA IK2 48.4778
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