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;
submit data
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 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....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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 (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4ZM3 - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 4ZM4 - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 2GSA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 3FQ8 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
5 3FQA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PMP; Similar ligands found: 78
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 PLR 0.557692 0.781818
8 2BO 0.553846 0.881356
9 TLP 0.553846 0.881356
10 2BK 0.553846 0.881356
11 PP3 0.546875 0.881356
12 PDA 0.546875 0.881356
13 PDD 0.546875 0.881356
14 ILP 0.544118 0.852459
15 33P 0.538462 0.896552
16 IK2 0.538462 0.825397
17 5PA 0.530303 0.825397
18 PLS 0.530303 0.866667
19 PMH 0.530303 0.742857
20 PLP 0.527273 0.767857
21 C6P 0.522388 0.866667
22 PPD 0.522388 0.866667
23 ORX 0.521127 0.854839
24 PXM 0.52 0.735849
25 PZP 0.517857 0.836364
26 PLA 0.514706 0.8125
27 PY5 0.514706 0.8125
28 PL2 0.514286 0.84127
29 QLP 0.514286 0.815385
30 PE1 0.513889 0.854839
31 PPG 0.513514 0.825397
32 P0P 0.508772 0.8
33 HEY 0.507042 0.8125
34 CBA 0.5 0.83871
35 PGU 0.5 0.83871
36 7TS 0.5 0.702703
37 EA5 0.5 0.828125
38 3LM 0.5 0.787879
39 PDG 0.5 0.83871
40 7XF 0.5 0.83871
41 9YM 0.493151 0.868852
42 LCS 0.492958 0.675676
43 PMG 0.492958 0.787879
44 DCS 0.492958 0.712329
45 76U 0.486111 0.825397
46 PY6 0.486111 0.787879
47 PL4 0.48 0.854839
48 PSZ 0.479452 0.8
49 N5F 0.479452 0.825397
50 4LM 0.462687 0.725806
51 0JO 0.462687 0.714286
52 AN7 0.461538 0.741379
53 PXG 0.460526 0.866667
54 RW2 0.460526 0.8
55 FOO 0.454545 0.75
56 PL8 0.454545 0.732394
57 GLY PLP 0.454545 0.779661
58 NPL 0.45 0.898305
59 KAM 0.448718 0.825397
60 1D0 0.444444 0.8
61 7B9 0.443038 0.764706
62 2B1 0.443038 0.690141
63 P3D 0.442857 0.85
64 PLP SER 0.441176 0.779661
65 EPC 0.439394 0.789474
66 MP5 0.438596 0.728814
67 EXT 0.432836 0.79661
68 PLP PMP 0.432836 0.770492
69 AQ3 0.426829 0.8125
70 2B6 0.426829 0.662162
71 PLP ALO 0.422535 0.833333
72 MPM 0.414286 0.75
73 KOU 0.408451 0.8
74 SER PLP 0.402778 0.813559
75 HCP 0.402778 0.741935
76 PLP 2TL 0.402778 0.79661
77 Z98 0.4 0.777778
78 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: 83
This union binding pocket(no: 1) in the query (biounit: 3fq8.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OGA PGU 0.002937 0.41666 1.25313
2 4HVK PMP 0.007244 0.43016 1.57068
3 1OF8 PEP 0.01034 0.42234 1.62162
4 1OF8 G3P 0.01661 0.40033 1.62162
5 5W70 9YM 0.001256 0.43601 1.87354
6 1VBH PEP 0.0257 0.40752 1.87354
7 2FYF PLP 0.003411 0.44669 2.01005
8 3ZRR PXG 0.0005098 0.45286 2.08333
9 2X5F PLP 0.01579 0.40889 2.10773
10 1DFO PLG 0.0003123 0.46202 2.15827
11 3WCZ CIT 0.003133 0.42341 2.27273
12 4UMA GZ3 0.004365 0.43647 2.2792
13 4WXG 2BO 0.001177 0.42627 2.34192
14 2HHP FLC 0.03392 0.40746 2.57611
15 2X05 X05 0.01847 0.40173 2.8103
16 1U08 PLP 0.006281 0.42868 2.84974
17 2YIP YIO 0.0161 0.41872 2.89855
18 5K8B PDG 0.0001752 0.46397 2.97767
19 2XRH NIO 0.03006 0.40178 3
20 1VJO PLP 0.003506 0.42802 3.05344
21 1LW4 TLP 0.0006874 0.41712 3.17003
22 1LW4 PLP 0.0004664 0.41272 3.17003
23 1WYV PLP AOA 0.004491 0.41926 3.42466
24 1PIE GLA 0.02655 0.40627 3.81862
25 1PMO PLR 0.005887 0.42569 3.98126
26 3VP6 HLD 0.000695 0.43001 4.21546
27 4K2M O1G 0.0005028 0.44504 4.68384
28 5W71 PLP 0.00096 0.44936 4.77273
29 5CKS 52L 0.009052 0.41669 4.8433
30 2Z9V PXM 0.0008024 0.48455 4.84694
31 2UVO NAG 0.03116 0.40153 5.26316
32 4OIT BMA 0.02366 0.41148 5.30973
33 4OIT MAN 0.024 0.40917 5.30973
34 4K7O EKZ 0.03101 0.40112 5.35714
35 1M32 PLP 0.01632 0.41615 6.28415
36 2WW2 SWA 0.01386 0.40816 6.32318
37 1X9Q FLU 0.02002 0.40776 6.34328
38 4GGZ BTN 0.01591 0.40873 6.95652
39 1K12 FUC 0.00652 0.4347 6.96203
40 4RKC PMP 0.009183 0.41248 7.28643
41 4HKP 16B 0.007592 0.40559 7.37179
42 1E5F PLP 0.003426 0.42848 7.92079
43 5X30 7XF 0.005684 0.41113 8.29146
44 5X30 4LM 0.008001 0.40798 8.29146
45 3PD6 PMP 0.0007321 0.47464 8.4788
46 3PDB PMP 0.0009515 0.46374 8.4788
47 3AXM 6PG 0.00904 0.42982 9.30233
48 4LNL PLG 0.001162 0.45467 10.2102
49 4LNL 2BO 0.001082 0.45145 10.2102
50 3E2Y PMP 0.01127 0.41209 10.2439
51 3WGC PLG 0.0007329 0.45922 12.3167
52 4RYV ZEA 0.02228 0.40146 12.9032
53 4M2K PLP 0.01013 0.42279 13.3005
54 1K4M CIT 0.0481 0.40591 14.554
55 2R5C C6P 0.008119 0.40108 14.9883
56 3UB7 ACM 0.009441 0.43047 15.4696
57 1DJ9 KAM 0.001543 0.44438 18.75
58 4ZSY RW2 0.00000001813 0.6363 21.7799
59 1FC4 AKB PLP 0.003995 0.41436 22.9426
60 1GCK ASP PLP 0.006689 0.41148 27.013
61 2CJH AKG 0.0000002937 0.61499 29.9766
62 3DU4 KAP 0.02709 0.40514 30.9133
63 4E3Q PMP 0.0000000004459 0.7803 31.6159
64 3DXW ICC 0.005203 0.43378 31.8501
65 3A8U PLP 0.000000001302 0.79652 32.294
66 4BA5 PXG 0.00000001713 0.67159 33.0211
67 4UOX PLP 0.00000000008026 0.80333 33.7237
68 4UOX PUT 0.000000001334 0.72242 33.7237
69 4UOX PLP PUT 0.000000001437 0.71067 33.7237
70 5G09 6DF 0.00000000521 0.66755 33.9578
71 5KGS 6SR 0.00000005824 0.46161 33.9578
72 4UHO PLP 0.000000008428 0.74225 35.5972
73 2OAT PFM 0.000000006171 0.68228 35.8314
74 5G4J EXT 0.000000657 0.58409 35.8314
75 4ADC PLP 0.00000001822 0.62132 35.9606
76 5WYF ILP 0.000000002269 0.68308 36.0656
77 1ZC9 PMP 0.0000008961 0.57817 36.2998
78 4B98 PXG 0.000000009931 0.67301 37.0023
79 1MLY ACZ PLP 0.000000008563 0.66687 38.4075
80 1SFF IK2 0.0000000003404 0.71851 39.6714
81 5DDW 5B6 0.00000001997 0.63454 40.9836
82 2YKX AKG 0.000002941 0.61208 45.4333
83 4AOA IK2 0.000000000008439 0.82324 48.4778
Pocket No.: 2; Query (leader) PDB : 3FQ8; Ligand: PMP; 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: 3fq8.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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