Receptor
PDB id Resolution Class Description Source Keywords
4E3Q 1.9 Å EC: 2.-.-.- PMP-BOUND FORM OF AMINOTRANSFERASE CRYSTAL STRUCTURE FROM VI FLUVIALIS VIBRIO FLUVIALIS AMINOTRANSFERASE TRANSFERASE
Ref.: REDESIGNING AND CHARACTERIZING THE SUBSTRATE SPECIF ACTIVITY OF VIBRIO FLUVIALIS AMINOTRANSFERASE FOR T SYNTHESIS OF IMAGABALIN. PROTEIN ENG.DES.SEL. V. 26 25 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEN A:503;
A:504;
B:502;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
120.152 C7 H8 N2 [H]/N...
NA A:501;
B:501;
C:501;
D:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
PMP A:505;
B:503;
C:503;
D:502;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
248.173 C8 H13 N2 O5 P Cc1c(...
SO4 A:502;
C:502;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4E3Q 1.9 Å EC: 2.-.-.- PMP-BOUND FORM OF AMINOTRANSFERASE CRYSTAL STRUCTURE FROM VI FLUVIALIS VIBRIO FLUVIALIS AMINOTRANSFERASE TRANSFERASE
Ref.: REDESIGNING AND CHARACTERIZING THE SUBSTRATE SPECIF ACTIVITY OF VIBRIO FLUVIALIS AMINOTRANSFERASE FOR T SYNTHESIS OF IMAGABALIN. PROTEIN ENG.DES.SEL. V. 26 25 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4E3Q - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 4E3Q - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4E3Q - 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 : 4E3Q; Ligand: PMP; Similar sites found: 103
This union binding pocket(no: 1) in the query (biounit: 4e3q.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1E5F PLP 0.0016 0.44591 0.742574
2 4ZKD GDP 0.018 0.40897 0.845666
3 3CQ5 PMP 0.003552 0.41074 1.62602
4 4RKC PMP 0.005344 0.40138 1.75879
5 2R5C C6P 0.0003183 0.48632 1.8648
6 2R5E QLP 0.0004192 0.48052 1.8648
7 3VP6 HLD 0.0001016 0.51882 1.90275
8 1NB9 ADP 0.03175 0.40899 2.04082
9 1NB9 RBF 0.03175 0.40899 2.04082
10 2HOX P1T 0.003085 0.43655 2.10773
11 4MIG G3F 0.03706 0.41458 2.11416
12 1R27 MGD 0.04386 0.40066 2.11416
13 1GEX PLP HSA 0.01539 0.41237 2.24719
14 5X2Z 3LM 0.002705 0.44998 2.26131
15 5X30 4LM 0.001748 0.40543 2.26131
16 2ZYJ PGU 0.007888 0.42831 2.267
17 4IYO 0JO 0.01806 0.40117 2.267
18 1LW4 TLP 0.00002168 0.5403 2.30548
19 1LW4 PLP 0.00001679 0.54013 2.30548
20 2D1S SLU 0.03117 0.40201 2.32558
21 5DJ3 5DK 0.0006964 0.46771 2.39362
22 1WB4 SXX 0.01771 0.4004 2.6936
23 4K2M O1G 0.00008928 0.42831 2.7088
24 4PVV HO4 0.03783 0.40592 2.77778
25 4Q4K FMN 0.009908 0.42192 2.80112
26 3PDB PMP 0.000514 0.46421 2.99252
27 3PD6 PMP 0.000651 0.4566 2.99252
28 1M32 PLP 0.001524 0.451 3.00546
29 1PMO PLR 0.0003897 0.46986 3.21888
30 1B9I PXG 0.0005548 0.48057 3.35052
31 4LNL PLG 0.00002847 0.5263 3.38266
32 4LNL 2BO 0.00003678 0.52392 3.38266
33 4LNL 2BK 0.01628 0.42413 3.38266
34 4NCN GTP 0.007719 0.42263 3.71991
35 2XBN PMP 0.005137 0.43613 3.74707
36 1JS3 PLP 142 0.002872 0.43805 3.8055
37 1VJO PLP 0.0003254 0.44418 3.81679
38 4M73 M72 0.03056 0.40986 3.85757
39 4M73 SAH 0.03277 0.4073 3.85757
40 3ZRR PXG 0.00001119 0.55676 3.90625
41 3DAA PDD 0.01631 0.40502 3.97112
42 2VBF TPP 0.01931 0.41139 4.01691
43 2C5L GTP 0.02171 0.40489 4.04624
44 1GCK ASP PLP 0.002482 0.40465 4.15584
45 4YNU FAD 0.01995 0.42587 4.22833
46 3FRK TQP 0.0002987 0.50564 4.28954
47 3B8X G4M 0.0002005 0.51879 4.35897
48 1U08 PLP 0.0003551 0.46887 4.40415
49 2FYF PLP 0.00004113 0.51986 4.52261
50 3Q9T FAY 0.03231 0.40953 4.65116
51 1DJ9 KAM 0.000178 0.45489 4.94792
52 1M7Y PPG 0.001125 0.47507 5.05747
53 4CMF PXG 0.01924 0.40463 5.074
54 1DMH MCT 0.007365 0.40253 5.14469
55 2R2N PMP 0.005583 0.40684 5.17647
56 1IYE PGU 0.01729 0.44248 5.17799
57 5W71 9YM 0.0003338 0.51502 5.45455
58 5W71 PLP 0.00008558 0.50909 5.45455
59 4RD0 GDP 0.00801 0.42015 5.54217
60 3WGC PLG 0.00002262 0.53397 5.57185
61 4WXG 2BO 0.00007472 0.41956 5.60748
62 2ZC0 PMP 0.0009144 0.41933 5.65111
63 5W70 9YM 0.0001159 0.50758 6.51685
64 3E2Y PMP 0.0004239 0.46814 6.58537
65 4M0R 644 0.04539 0.40519 6.59631
66 1WYV PLP AOA 0.000406 0.4767 6.76533
67 4HVK PMP 0.0002233 0.47135 6.80628
68 2F9W PAU 0.009706 0.4062 7.01107
69 1AJS PLA 0.004472 0.43595 7.28155
70 2Z9V PXM 0.0008026 0.46423 7.39796
71 1FC4 AKB PLP 0.0004142 0.42325 7.4813
72 3WXM GTP 0.006403 0.42985 8.2774
73 1R18 SAH 0.01116 0.41475 8.37004
74 1DFO PLG 0.00003859 0.53071 8.39329
75 2CCV A2G 0.02523 0.40458 8.91089
76 1NV8 SAM 0.02638 0.40451 9.15493
77 1NV8 MEQ 0.02493 0.40451 9.15493
78 5K8B PDG 0.0000346 0.53765 9.42928
79 4HDO GNP 0.02593 0.40102 10.1796
80 2WK9 PLP 0.0001233 0.5235 10.2828
81 2WK9 PLG 0.0001422 0.52349 10.2828
82 1K1Y MAL 0.01535 0.40857 11.2051
83 2J0W ADP 0.01261 0.40511 13.363
84 4ZSY RW2 0.000000000134 0.62627 25.1627
85 3FQ8 PMP 0.0000000004459 0.7803 31.6159
86 5DDW 5B6 0.0000000008041 0.59986 33.4038
87 4UOX PLP 0.0000000003196 0.72515 35.3319
88 4UOX PUT 0.0000000008512 0.66413 35.3319
89 4UOX PLP PUT 0.000000001675 0.63529 35.3319
90 2CJH AKG 0.0000002491 0.5651 35.412
91 3BS8 PMP 0.000000004317 0.70256 39.2694
92 2OAT PFM 0.000000005331 0.61704 42.1412
93 5G4J EXT 0.00000000555 0.59891 42.1525
94 5KGS 6SR 0.000000001599 0.79731 42.2319
95 1MLY ACZ PLP 0.0000000005404 0.76207 42.4242
96 5G09 6DF 0.000000001198 0.74909 42.4947
97 5WYF ILP 0.00000000004616 0.81759 42.6407
98 1ZC9 PMP 0.00000001755 0.68925 42.9561
99 1SFF IK2 0.0000000002103 0.63305 43.4272
100 4B98 PXG 0.0000000003215 0.76892 43.5268
101 4ADC PLP 0.00000000028 0.58901 45.0739
102 4UHO PLP 0.0000000031 0.73051 45.9402
103 3A8U PLP 0.0000000003613 0.68136 46.9933
Pocket No.: 2; Query (leader) PDB : 4E3Q; 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: 4e3q.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4E3Q; Ligand: PMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4e3q.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4E3Q; Ligand: PMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4e3q.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4E3Q; Ligand: PMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4e3q.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4E3Q; Ligand: PMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4e3q.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4E3Q; Ligand: PMP; Similar sites found: 5
This union binding pocket(no: 7) in the query (biounit: 4e3q.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2E5V FAD 0.03851 0.41142 2.33051
2 1YBH P22 0.02845 0.4052 3.17125
3 1GS5 NLG 0.02509 0.41024 3.87597
4 2VWA PTY 0.01578 0.40052 6.93069
5 3VMF GTP 0.00498 0.43525 8.40909
Pocket No.: 8; Query (leader) PDB : 4E3Q; Ligand: PMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4e3q.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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