Receptor
PDB id Resolution Class Description Source Keywords
2HP1 2.08 Å EC: 5.4.3.8 INTER-SUBUNIT SIGNALING IN GSAM SYNECHOCOCCUS ELONGATUS INTER-SUBUNIT SIGNALING ISOMERASE
Ref.: INTERSUBUNIT SIGNALING IN GLUTAMATE-1-SEMIALDEHYDE-AMINOMUTASE. PROC.NATL.ACAD.SCI.USA V. 103 13688 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EA5 A:5000;
 Valid;
 none;
 submit data
363.303 C13 H22 N3 O7 P Cc1c(...
HOZ B:2;
 Invalid;
 none;
 submit data
132.161 C5 H12 N2 O2 C(CC(...
PLP B:6000;
 Invalid;
 none;
 submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
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: EA5; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 EA5 1 1
2 PLG 0.661972 0.921875
3 PGU 0.649351 0.953125
4 PDG 0.649351 0.953125
5 33P 0.626667 0.833333
6 76U 0.6125 0.909091
7 N5F 0.604938 0.938462
8 QLP 0.6 0.925373
9 PDA 0.592105 0.848485
10 PP3 0.592105 0.848485
11 PDD 0.592105 0.848485
12 PPD 0.589744 0.921875
13 7XF 0.5875 0.923077
14 PY5 0.582278 0.895522
15 LPI 0.580247 0.884058
16 2BO 0.576923 0.848485
17 2BK 0.576923 0.848485
18 TLP 0.576923 0.848485
19 PLS 0.576923 0.892308
20 C6P 0.56962 0.892308
21 ILP 0.567901 0.850746
22 ORX 0.566265 0.938462
23 PL4 0.564706 0.938462
24 IK2 0.564103 0.852941
25 PLA 0.5625 0.867647
26 PMG 0.560976 0.897059
27 PE1 0.559524 0.938462
28 PY6 0.554217 0.869565
29 P1T 0.551282 0.852941
30 CBA 0.548781 0.811594
31 0PR 0.546512 0.878788
32 PL2 0.542169 0.84058
33 5PA 0.5375 0.880597
34 KAM 0.534091 0.880597
35 IN5 0.532468 0.818182
36 DN9 0.52809 0.9
37 AQ3 0.527473 0.867647
38 PSZ 0.511628 0.753425
39 PXP 0.507042 0.738462
40 HEY 0.5 0.895522
41 PMP 0.5 0.828125
42 RW2 0.494382 0.828571
43 3LM 0.494253 0.816901
44 PMH 0.481928 0.683544
45 PXG 0.477778 0.808824
46 GT1 0.472973 0.691176
47 9YM 0.47191 0.811594
48 7TS 0.45977 0.691358
49 DCS 0.454545 0.74359
50 CKT 0.452381 0.820895
51 PL6 0.448276 0.787879
52 7B9 0.431579 0.84507
53 PL8 0.425532 0.810811
54 RMT 0.421053 0.746479
55 CAN PLP 0.419355 0.882353
56 1D0 0.418367 0.828571
57 Z98 0.411111 0.835821
58 PPG 0.410526 0.880597
59 PLP 2KZ 0.409091 0.779412
60 DOW 0.4 0.830986
61 ACZ PLP 0.4 0.826087
Similar Ligands (3D)
Ligand no: 1; Ligand: EA5; Similar ligands found: 4
No: Ligand Similarity coefficient
1 GBC PLP 0.9312
2 GAB PLP 0.9240
3 P3B 0.8988
4 PFM 0.8713
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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