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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 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: 83
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 2BK 0.553846 0.881356
9 2BO 0.553846 0.881356
10 TLP 0.553846 0.881356
11 PDD 0.546875 0.881356
12 PP3 0.546875 0.881356
13 PDA 0.546875 0.881356
14 ILP 0.544118 0.852459
15 IK2 0.538462 0.825397
16 33P 0.538462 0.896552
17 PMH 0.530303 0.742857
18 5PA 0.530303 0.825397
19 PLS 0.530303 0.866667
20 PLP 0.527273 0.767857
21 PPD 0.522388 0.866667
22 C6P 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 PDG 0.5 0.83871
35 CBA 0.5 0.83871
36 EA5 0.5 0.828125
37 3LM 0.5 0.787879
38 7XF 0.5 0.83871
39 7TS 0.5 0.702703
40 PGU 0.5 0.83871
41 9YM 0.493151 0.868852
42 DCS 0.492958 0.712329
43 PMG 0.492958 0.787879
44 LPI 0.492958 0.776119
45 LCS 0.492958 0.675676
46 76U 0.486111 0.825397
47 PY6 0.486111 0.787879
48 PL4 0.48 0.854839
49 PSZ 0.479452 0.8
50 N5F 0.479452 0.825397
51 0JO 0.462687 0.714286
52 4LM 0.462687 0.725806
53 AN7 0.461538 0.741379
54 PXG 0.460526 0.866667
55 RW2 0.460526 0.8
56 FOO 0.454545 0.75
57 PL8 0.454545 0.732394
58 NPL 0.45 0.898305
59 FEV 0.449275 0.714286
60 KAM 0.448718 0.825397
61 RMT 0.448718 0.765625
62 1D0 0.444444 0.8
63 2B1 0.443038 0.690141
64 7B9 0.443038 0.764706
65 P3D 0.442857 0.85
66 EVM 0.442857 0.786885
67 EPC 0.439394 0.789474
68 MP5 0.438596 0.728814
69 PLP CYS 0.43662 0.836066
70 EXT 0.432836 0.79661
71 AQ3 0.426829 0.8125
72 2B6 0.426829 0.662162
73 MPM 0.414286 0.75
74 F0G 0.414286 0.762712
75 PLP 2TL 0.410959 0.85
76 KOU 0.408451 0.8
77 PLP SEP 0.405405 0.85
78 PLP BH2 0.405405 0.85
79 SEP PLP 0.405405 0.85
80 HCP 0.402778 0.741935
81 LEU PLP 0.4 0.822581
82 Z98 0.4 0.777778
83 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: 133
This union binding pocket(no: 1) in the query (biounit: 3fq8.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2OGA PGU 1.25313
2 3NUB UD0 1.39276
3 6B9T 2HE 1.40515
4 4HVK PMP 1.57068
5 1OF8 PEP 1.62162
6 1OF8 G3P 1.62162
7 6CAM BGC 1.69492
8 5W70 9YM 1.87354
9 1VBH PEP 1.87354
10 2FYF PLP 2.01005
11 3ZRR PXG 2.08333
12 2X5F PLP 2.10773
13 1DFO PLG 2.15827
14 3WCZ CIT 2.27273
15 4UMA GZ3 2.2792
16 4WXG 2BO 2.34192
17 6EWR PMP 2.34192
18 5E58 CPZ 2.34192
19 1IXE CIT 2.38727
20 2HHP FLC 2.57611
21 4XDA RIB 2.589
22 1AJ8 CIT 2.69542
23 5MB4 NAG 2.74314
24 6CZY PMP 2.76243
25 2X05 X05 2.8103
26 2WK9 PLG 2.82776
27 2WK9 PLP 2.82776
28 6HL8 GUA 2.83286
29 1U08 PLP 2.84974
30 2YIP YIO 2.89855
31 5K8B PDG 2.97767
32 2XRH NIO 3
33 4XWT U5P 3.0445
34 1VJO PLP 3.05344
35 3CQO FUC 3.07167
36 4R8L ASP 3.11688
37 1LW4 PLP 3.17003
38 1LW4 TLP 3.17003
39 1WYV PLP AOA 3.42466
40 5A1S FLC 3.51288
41 2VPY PCI 3.55731
42 3DR4 G4M 3.58056
43 2FNU PMP UD1 3.73333
44 5TXR PLP 3.74707
45 4ZAH T5K 3.78788
46 1PIE GLA 3.81862
47 5U23 TQP 3.9267
48 1PMO PLR 3.98126
49 6DXS HJ7 4.09357
50 6F8N NAG NAG 4.10628
51 3VP6 HLD 4.21546
52 2J8R MSL 4.65116
53 4K2M O1G 4.68384
54 5W71 PLP 4.77273
55 5W71 9YM 4.77273
56 5CKS 52L 4.8433
57 2Z9V PXM 4.84694
58 2UVO NAG 5.26316
59 4OIT BMA 5.30973
60 4OIT MAN 5.30973
61 1U26 IHS 5.34125
62 4K7O EKZ 5.35714
63 3FRK TQP 5.36193
64 6HDT BTN 6.01504
65 1MLD CIT 6.05096
66 6CD1 PLG 6.08899
67 6CD1 PLS 6.08899
68 3B8X G4M 6.15385
69 1M32 PLP 6.28415
70 2C49 ADN 6.29139
71 2WW2 SWA 6.32318
72 2CUN 3PG 6.34146
73 4GGZ BTN 6.95652
74 1K12 FUC 6.96203
75 4RKC PMP 7.28643
76 4HKP 16B 7.37179
77 2ZC0 PMP 7.61671
78 1E5F PLP 7.92079
79 4C1K PEP 8.01527
80 5X30 7XF 8.29146
81 5X30 4LM 8.29146
82 3PD6 PMP 8.4788
83 3PDB PMP 8.4788
84 5VX9 FUC GAL NAG GAL BGC 8.69565
85 5AHW CMP 8.84354
86 3AXM 6PG 9.30233
87 5OPJ AHR 9.60187
88 4Q0A 4OA 9.93377
89 4LNL PLG 10.2102
90 4LNL 2BK 10.2102
91 4LNL 2BO 10.2102
92 5VEQ PMP 10.219
93 4DE2 DN3 11.0266
94 3WGC PLG 12.3167
95 4RYV ZEA 12.9032
96 4M2K PLP 13.3005
97 6DND PLP 13.6253
98 1K4M CIT 14.554
99 2R5C C6P 14.9883
100 3UB7 ACM 15.4696
101 5GVL PLG 15.9251
102 5GVL GI8 15.9251
103 1DJ9 KAM 18.75
104 1O69 X04 19.2893
105 4ZSY RW2 21.7799
106 1FC4 AKB PLP 22.9426
107 6CBN OZY 25.9953
108 1GCK ASP PLP 27.013
109 6CBO DOW 27.3349
110 2CJH AKG 29.9766
111 3DU4 KAP 30.9133
112 4E3Q PMP 31.6159
113 3DXW ICC 31.8501
114 3A8U PLP 32.294
115 4BA5 PXG 33.0211
116 4UOX PLP 33.7237
117 6FYQ PLP 33.7237
118 4UOX PUT 33.7237
119 4UOX PLP PUT 33.7237
120 5G09 6DF 33.9578
121 5KGS 6SR 33.9578
122 4UHO PLP 35.5972
123 2OAT PFM 35.8314
124 5G4J EXT 35.8314
125 4ADC PLP 35.9606
126 5WYF ILP 36.0656
127 1ZC9 PMP 36.2998
128 4B98 PXG 37.0023
129 1MLY ACZ PLP 38.4075
130 1SFF IK2 39.6714
131 5DDW 5B6 40.9836
132 2YKX AKG 45.4333
133 4AOA IK2 48.4778
Pocket No.: 2; Query (leader) PDB : 3FQ8; Ligand: PMP; Similar sites found with APoc: 60
This union binding pocket(no: 2) in the query (biounit: 3fq8.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2FN1 PYR 1.63934
2 1BZL FAD 1.87354
3 5X20 AOT 1.92308
4 4LEB THR THR THR THR THR THR THR 2
5 3VSV XYP 2.10773
6 5W19 9TD 2.34192
7 1OYF MHN 2.47934
8 2YIV YIV 2.57611
9 2XMY CDK 2.68456
10 1S9A BEZ 2.72374
11 2QS8 MET 2.87081
12 1V1A KDG 2.91262
13 4ZCC FAD 2.97619
14 4ZCC NAI 2.97619
15 2PW0 TRC 3.02267
16 3R75 PYR 3.0445
17 5H4S RAM 3.16901
18 1EX7 5GP 3.22581
19 2YG3 FAD 3.27869
20 5VN0 NAI 3.27869
21 2EFX NFA 3.30579
22 3HGM ATP 3.40136
23 4PXE GLV 3.51288
24 3BY8 MLT 3.52113
25 4CE5 PDG 3.6036
26 1GPM CIT 3.98126
27 4URF 1PS 4.03226
28 4CSD MFU 4.04412
29 2JB2 FAD 4.44965
30 2JB2 PHE 4.44965
31 1OXO IK2 4.48878
32 4JLZ UTP 4.64481
33 1VG8 GNP 4.83092
34 4BNU 9KQ 4.83271
35 4MIG G3F 4.93827
36 1REO FAD 5.15223
37 1H82 FAD 5.15223
38 3RNM FAD 5.17241
39 2IHK CSF 5.26316
40 3R7F CP 5.26316
41 4O48 ASP 5.42169
42 6F7X MFU 5.55556
43 6HKE LMR 5.66038
44 6HKE MLT 5.66038
45 3GUZ PAF 5.68182
46 1AJS PLA 5.82524
47 5DT6 GLU 5.99251
48 1FEC FAD 6.08899
49 1GXS BEZ 6.96203
50 4MOP 2H5 7.02576
51 1ONI BEZ 7.24638
52 1B9I PXG 7.47423
53 5X2Z 3LM 8.29146
54 2WDQ CBE 8.52713
55 6HL7 CP 9.1954
56 4L9Z OXL 9.43953
57 1MFA GLA MMA ABE 15
58 1SLT NDG GAL 18.6567
59 4RJD TFP 19.697
60 2F5Z FAD 26.5625
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