Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PMP A:5000;
B:6000;
Valid;
Valid;
none;
none;
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248.173 C8 H13 N2 O5 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
Ligand no: 1; Ligand: PMP; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 PMP 1 1
2 PXP 0.7 0.888889
3 GT1 0.673077 0.793103
4 PLG 0.57377 0.866667
5 IN5 0.57377 0.912281
6 P1T 0.571429 0.825397
7 CKT 0.5625 0.85
8 PLR 0.557692 0.781818
9 TLP 0.553846 0.881356
10 2BK 0.553846 0.881356
11 2BO 0.553846 0.881356
12 PDA 0.546875 0.881356
13 PDD 0.546875 0.881356
14 PP3 0.546875 0.881356
15 ILP 0.544118 0.852459
16 IK2 0.538462 0.825397
17 33P 0.538462 0.896552
18 5PA 0.530303 0.825397
19 PLS 0.530303 0.866667
20 PMH 0.530303 0.742857
21 PLP 0.527273 0.767857
22 C6P 0.522388 0.866667
23 PPD 0.522388 0.866667
24 ORX 0.521127 0.854839
25 PXM 0.52 0.735849
26 PZP 0.517857 0.836364
27 PLA 0.514706 0.8125
28 PY5 0.514706 0.8125
29 PL2 0.514286 0.84127
30 QLP 0.514286 0.815385
31 PE1 0.513889 0.854839
32 PPG 0.513514 0.825397
33 P0P 0.508772 0.8
34 HEY 0.507042 0.8125
35 3LM 0.5 0.787879
36 7TS 0.5 0.702703
37 EA5 0.5 0.828125
38 7XF 0.5 0.83871
39 CBA 0.5 0.83871
40 PGU 0.5 0.83871
41 PDG 0.5 0.83871
42 9YM 0.493151 0.868852
43 DCS 0.492958 0.712329
44 LCS 0.492958 0.675676
45 LPI 0.492958 0.776119
46 PMG 0.492958 0.787879
47 76U 0.486111 0.825397
48 PY6 0.486111 0.787879
49 PL4 0.48 0.854839
50 N5F 0.479452 0.825397
51 PSZ 0.479452 0.8
52 4LM 0.462687 0.725806
53 0JO 0.462687 0.714286
54 AN7 0.461538 0.741379
55 PXG 0.460526 0.866667
56 RW2 0.460526 0.8
57 PL8 0.454545 0.732394
58 FOO 0.454545 0.75
59 NPL 0.45 0.898305
60 FEV 0.449275 0.714286
61 KAM 0.448718 0.825397
62 RMT 0.448718 0.765625
63 1D0 0.444444 0.8
64 2B1 0.443038 0.690141
65 DN9 0.443038 0.742857
66 7B9 0.443038 0.764706
67 EVM 0.442857 0.786885
68 P3D 0.442857 0.85
69 EPC 0.439394 0.789474
70 MP5 0.438596 0.728814
71 PLP CYS 0.43662 0.836066
72 EXT 0.432836 0.79661
73 AQ3 0.426829 0.8125
74 2B6 0.426829 0.662162
75 MPM 0.414286 0.75
76 F0G 0.414286 0.762712
77 PLP 2TL 0.410959 0.85
78 KOU 0.408451 0.8
79 PLP SEP 0.405405 0.85
80 PLP BH2 0.405405 0.85
81 SEP PLP 0.405405 0.85
82 HCP 0.402778 0.741935
83 LEU PLP 0.4 0.822581
84 Z98 0.4 0.777778
85 PFM 0.4 0.770492
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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