Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1401;
A:1406;
A:1410;
A:1411;
B:1402;
B:1405;
B:1414;
C:1403;
C:1407;
C:1409;
D:1404;
D:1408;
D:1412;
D:1413;
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;
submit data
62.068 C2 H6 O2 C(CO)...
IK2 A:450;
B:450;
C:450;
D:450;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
322.208 C10 H15 N2 O8 P Cc1c(...
SO4 A:1301;
A:1307;
B:1302;
B:1305;
B:1308;
C:1303;
C:1309;
C:1311;
D:1304;
D:1306;
D:1310;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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: IK2; Similar ligands found: 66
No: Ligand ECFP6 Tc MDL keys Tc
1 IK2 1 1
2 PLG 0.666667 0.890625
3 PDD 0.614286 0.846154
4 P1T 0.614286 0.850746
5 PP3 0.614286 0.846154
6 PDA 0.614286 0.846154
7 PPD 0.611111 0.920635
8 PGU 0.608108 0.892308
9 PDG 0.608108 0.892308
10 PLA 0.60274 0.865672
11 2BK 0.597222 0.846154
12 5PA 0.597222 0.850746
13 PLS 0.597222 0.890625
14 2BO 0.597222 0.846154
15 TLP 0.597222 0.846154
16 C6P 0.589041 0.890625
17 PY5 0.581081 0.838235
18 PMG 0.578947 0.84058
19 QLP 0.578947 0.84058
20 76U 0.571429 0.878788
21 IN5 0.571429 0.815385
22 CBA 0.565789 0.835821
23 ILP 0.565789 0.820895
24 7XF 0.565789 0.863636
25 N5F 0.564103 0.878788
26 PSZ 0.564103 0.774648
27 EA5 0.564103 0.852941
28 PY6 0.551282 0.814286
29 HEY 0.551282 0.838235
30 PXP 0.546875 0.761905
31 3LM 0.544304 0.763889
32 ORX 0.544304 0.850746
33 33P 0.540541 0.830769
34 PMP 0.538462 0.825397
35 CAN PLP 0.5375 0.923077
36 PE1 0.5375 0.850746
37 PMH 0.533333 0.723684
38 GT1 0.530303 0.686567
39 KAM 0.53012 0.850746
40 7TS 0.525641 0.753247
41 PL4 0.52439 0.850746
42 RW2 0.52439 0.826087
43 PXG 0.52439 0.833333
44 PL2 0.518987 0.760563
45 AQ3 0.505747 0.838235
46 DCS 0.5 0.810811
47 9YM 0.481928 0.808824
48 PL8 0.465116 0.76
49 PLP ALO 0.455696 0.80303
50 7B9 0.454545 0.791667
51 PLP 2KZ 0.45 0.80303
52 PPG 0.448276 0.850746
53 1D0 0.43956 0.8
54 PLR 0.439394 0.671875
55 PLP 0.42029 0.714286
56 4LM 0.417722 0.705882
57 AN7 0.415584 0.746032
58 PZP 0.414286 0.71875
59 LCS 0.411765 0.773333
60 FOO 0.410256 0.727273
61 GLY PLP 0.410256 0.78125
62 2B6 0.408602 0.670886
63 P0P 0.408451 0.714286
64 GAB PLP 0.4 0.791045
65 GBC PLP 0.4 0.791045
66 0JO 0.4 0.720588
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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