Receptor
PDB id Resolution Class Description Source Keywords
1SZS 2.1 Å EC: 2.6.1.19 THE STRUCTURE OF GAMMA-AMINOBUTYRATE AMINOTRANSFERASE MUTANT ESCHERICHIA COLI GABA-AT TRANSFERASE
Ref.: KINETIC AND CRYSTALLOGRAPHIC ANALYSIS OF ACTIVE SIT OF ESCHERICHIA COLIGAMMA-AMINOBUTYRATE AMINOTRANSFE BIOCHEMISTRY V. 44 2982 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1218;
A:1223;
A:1225;
A:1228;
A:1232;
B:1216;
B:1217;
B:1219;
B:1229;
C:1224;
C:1226;
C:1230;
D:1220;
D:1221;
D:1222;
D:1227;
D:1231;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PLP B:1262;
C:1263;
D:1264;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
PLP PMP A:1261;
Valid;
none;
submit data
478.311 n/a [P+](...
PMP B:1272;
C:1273;
D:1274;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
248.173 C8 H13 N2 O5 P Cc1c(...
SO4 A:1201;
A:1207;
A:1212;
A:1213;
B:1202;
B:1203;
B:1208;
C:1204;
C:1210;
C:1215;
D:1205;
D:1206;
D:1209;
D:1211;
D:1214;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
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
1SFF 1.9 Å EC: 2.6.1.19 STRUCTURE OF GAMMA-AMINOBUTYRATE AMINOTRANSFERASE COMPLEX WITH AMINOOXYACETATE ESCHERICHIA COLI ENZYME COMPLEXES AMINOTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF UNBOUND AND AMINOOXYACETATE-BOUND ESCHERICHIA COLI GAMMA-AMINOBUTYRATE AMINOTRANSFERASE. BIOCHEMISTRY V. 43 10896 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SZS - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 1SFF - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SZS - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 1SFF - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SZS - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 1SFF - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
3 1D7U - LCS C11 H14 N3 O7 P Cc1c(c(c(c....
4 1M0O Ki = 4.9 mM MPM C12 H20 N2 O8 P2 CC[C@](C)(....
5 1M0N Ki = 6 mM HCP C13 H20 N2 O8 P2 Cc1c(c(c(c....
6 1M0Q Ki = 1.1 mM EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
7 1ZC9 Kd = 0.6 mM PMP C8 H13 N2 O5 P Cc1c(c(c(c....
8 1D7R - 5PA C12 H17 N2 O7 P Cc1c(c(c(c....
9 1D7S - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLP; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP 1 1
2 PZP 0.729167 0.843137
3 EXT 0.62069 0.8
4 AN7 0.603448 0.918367
5 EPC 0.603448 0.862745
6 FOO 0.59322 0.849057
7 PLR 0.58 0.895833
8 4LM 0.57377 0.818182
9 0JO 0.57377 0.803571
10 P3D 0.571429 0.704918
11 MPM 0.564516 0.814815
12 KOU 0.555556 0.836364
13 HCP 0.546875 0.77193
14 6DF 0.545455 0.811321
15 PXL 0.541667 0.659574
16 Z98 0.537313 0.75
17 PXP 0.537037 0.862745
18 PMP 0.527273 0.767857
19 P0P 0.527273 0.916667
20 PL6 0.522388 0.818182
21 GT1 0.517857 0.830189
22 PFM 0.514706 0.803571
23 LLP 0.5 0.737705
24 PL5 0.479452 0.775862
25 PUS 0.479452 0.707692
26 MPL 0.473684 0.836364
27 PLG 0.46875 0.75
28 IN5 0.46875 0.758621
29 P89 0.466667 0.714286
30 PLP PUT 0.463768 0.684211
31 5DK 0.460526 0.725806
32 O1G 0.454545 0.75
33 PLP ABU 0.450704 0.706897
34 PLT 0.439024 0.762712
35 X04 0.431034 0.851852
36 PP3 0.426471 0.762712
37 P1T 0.426471 0.714286
38 PDD 0.426471 0.762712
39 PDA 0.426471 0.762712
40 IK2 0.42029 0.714286
41 33P 0.42029 0.745763
42 2BO 0.414286 0.793103
43 PLS 0.414286 0.779661
44 PMH 0.414286 0.619718
45 5PA 0.414286 0.714286
46 TLP 0.414286 0.793103
47 2BK 0.414286 0.793103
48 C6P 0.408451 0.75
49 PPD 0.408451 0.75
50 QLP 0.405405 0.681818
51 MP5 0.403509 0.666667
52 PY5 0.402778 0.703125
53 PLA 0.402778 0.703125
54 HEY 0.4 0.703125
55 PLP PHE 0.4 0.732143
Ligand no: 2; Ligand: PLP PMP; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP PMP 1 1
2 PLR 0.542373 0.754386
3 GLY PLP 0.514286 0.813559
4 PLP SER 0.5 0.877193
5 PLP BH2 0.493333 0.830508
6 SER PLP 0.48 0.816667
7 PLP ALO 0.48 0.806452
8 PLP 2TL 0.48 0.862069
9 PLP CYS 0.473684 0.816667
10 PLP 2KZ 0.473684 0.777778
11 SEP PLP 0.467532 0.813559
12 PLP 0A0 0.467532 0.819672
13 ASP PLP 0.467532 0.813559
14 PLP SEP 0.467532 0.813559
15 LEU PLP 0.461538 0.816667
16 GLU PLP 0.455696 0.786885
17 CAN PLP 0.451219 0.710145
18 PLP 2ML 0.45 0.819672
19 GT1 0.447761 0.737705
20 PLP TYR 0.440476 0.87931
21 PXP 0.439394 0.733333
22 PLP MET 0.439024 0.78125
23 MET PLP 0.439024 0.78125
24 GAB PLP 0.435294 0.822581
25 GBC PLP 0.435294 0.822581
26 PMP 0.432836 0.770492
27 PLP HSA 0.430233 0.822581
28 PMP HSA 0.425287 0.796875
29 PLP PUT 0.4125 0.75
30 TZA PLP 0.406593 0.796875
Ligand no: 3; 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 : 1SFF; Ligand: IK2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1sff.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1SFF; Ligand: IK2; 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: 1sff.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1SFF; Ligand: IK2; 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: 1sff.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1SFF; Ligand: IK2; Similar sites found: 66
This union binding pocket(no: 4) in the query (biounit: 1sff.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5U23 TQP 0.004094 0.42414 1.3089
2 4TMZ GSP 0.007368 0.40126 1.44928
3 4WXG 2BO 0.001033 0.43966 2.34742
4 1B9I PXG 0.002457 0.42346 2.57732
5 1E5F PLP 0.001959 0.40905 3.21782
6 5M67 NAD 0.02824 0.40221 3.28639
7 4Q4K FMN 0.004623 0.4148 3.64146
8 3ZRR PXG 0.0005045 0.44709 3.64583
9 2FNU PMP UD1 0.00397 0.43076 3.73333
10 1LW4 TLP 0.0002495 0.45409 3.7464
11 1LW4 PLP 0.000157 0.44932 3.7464
12 1FC4 AKB PLP 0.004548 0.40667 3.99003
13 2Z9V PXM 0.0005892 0.48558 4.08163
14 4LNL 2BO 0.000661 0.42415 4.2042
15 4LNL PLG 0.0006126 0.42012 4.2042
16 3HRD FAD 0.02326 0.4005 4.375
17 3FRK TQP 0.002408 0.4344 4.55764
18 2YPI PGA 0.01416 0.40633 4.8583
19 3B8X G4M 0.0003935 0.47361 4.87179
20 1DJ9 KAM 0.001918 0.4345 4.94792
21 1K1Y MAL 0.01521 0.42123 5.6338
22 2WK9 PLP 0.00275 0.43048 5.65553
23 2WK9 PLG 0.003944 0.42613 5.65553
24 2FYF PLP 0.01109 0.41582 6.28141
25 1M32 PLP 0.003334 0.44753 6.28415
26 5GVL PLG 0.004581 0.43114 6.57277
27 5GVL GI8 0.004581 0.43114 6.57277
28 4YNU LGC 0.02776 0.40257 6.57277
29 4YNU FAD 0.02382 0.40257 6.57277
30 5W71 9YM 0.003709 0.43637 7.04225
31 5W71 PLP 0.0006784 0.43086 7.04225
32 3VMF GTP 0.008906 0.40089 7.04225
33 3VP6 HLD 0.0004263 0.45805 7.74648
34 5X30 7XF 0.002065 0.41624 7.78894
35 5X2Z 3LM 0.004516 0.41524 7.78894
36 5X30 4LM 0.002173 0.41024 7.78894
37 3WGC PLG 0.0002464 0.44198 9.38416
38 2OGA PGU 0.005535 0.40487 10.0251
39 4K2M O1G 0.000284 0.44335 11.9718
40 1DFO PLG 0.0006831 0.44152 12.2302
41 5W70 9YM 0.001213 0.43097 12.6761
42 5K8B PDG 0.0003023 0.46067 12.9032
43 1VJO PLP 0.001112 0.4452 15.2672
44 4AOA IK2 0.00000000005033 0.70061 29.3427
45 5DDW 5B6 0.00000000001612 0.76801 35.9465
46 4UHO PLP 0.00000001146 0.5484 37.3239
47 4B98 PXG 0.000000004298 0.63917 38.7324
48 4ZM4 P3B 0.000000003389 0.66581 39.2019
49 4ZM4 PLP 0.0000000004875 0.6553 39.2019
50 3BS8 PMP 0.000000007703 0.59091 39.4366
51 3FQ8 PMP 0.0000000003404 0.71851 39.6714
52 3A8U PLP 0.000000006644 0.5346 40.1408
53 5KGS 6SR 0.000000001766 0.7319 40.3756
54 4UOX PLP 0.0000000000003112 0.90635 41.784
55 4UOX PUT 0.00000000001077 0.80677 41.784
56 4UOX PLP PUT 0.00000000001503 0.78801 41.784
57 1MLY ACZ PLP 0.000000001034 0.67517 41.784
58 2CJH AKG 0.0000000002094 0.74863 42.2535
59 4ZSY RW2 0.00000000002073 0.76336 43.4272
60 4E3Q PMP 0.0000000002103 0.63305 43.4272
61 4BA5 PXG 0.0000000168 0.66271 43.662
62 5G09 6DF 0.00000000006655 0.73798 45.5399
63 5G4J EXT 0.000000007555 0.6403 48.1221
64 4ADC PLP 0.000000000002272 0.81211 49.0148
65 2OAT PFM 0.000000000007521 0.74783 49.2958
66 5WYF ILP 0.0000000006882 0.69508 49.2958
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