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 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 (4)
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 3FQ7 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
3 2HP1 - EA5 C13 H22 N3 O7 P Cc1c(c(c(c....
4 3BS8 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EA5; Similar ligands found: 55
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 PDD 0.592105 0.848485
10 PDA 0.592105 0.848485
11 PP3 0.592105 0.848485
12 PPD 0.589744 0.921875
13 7XF 0.5875 0.923077
14 PY5 0.582278 0.895522
15 TLP 0.576923 0.848485
16 PLS 0.576923 0.892308
17 2BO 0.576923 0.848485
18 2BK 0.576923 0.848485
19 C6P 0.56962 0.892308
20 ILP 0.567901 0.850746
21 ORX 0.566265 0.938462
22 PL4 0.564706 0.938462
23 IK2 0.564103 0.852941
24 PLA 0.5625 0.867647
25 PMG 0.560976 0.897059
26 PE1 0.559524 0.938462
27 PY6 0.554217 0.869565
28 P1T 0.551282 0.852941
29 CBA 0.548781 0.811594
30 PL2 0.542169 0.84058
31 5PA 0.5375 0.880597
32 KAM 0.534091 0.880597
33 IN5 0.532468 0.818182
34 AQ3 0.527473 0.867647
35 PSZ 0.511628 0.753425
36 PXP 0.507042 0.738462
37 HEY 0.5 0.895522
38 PMP 0.5 0.828125
39 RW2 0.494382 0.828571
40 3LM 0.494253 0.816901
41 PMH 0.481928 0.683544
42 PXG 0.477778 0.808824
43 GT1 0.472973 0.691176
44 9YM 0.47191 0.811594
45 7TS 0.45977 0.691358
46 DCS 0.454545 0.74359
47 PL6 0.448276 0.787879
48 7B9 0.431579 0.84507
49 PLP ALO 0.430233 0.80597
50 PL8 0.425532 0.810811
51 1D0 0.418367 0.828571
52 Z98 0.411111 0.835821
53 PPG 0.410526 0.880597
54 PLP 2KZ 0.409091 0.779412
55 CAN PLP 0.408602 0.867647
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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