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: 69
No: Ligand ECFP6 Tc MDL keys Tc
1 IK2 1 1
2 PLG 0.666667 0.890625
3 P1T 0.614286 0.850746
4 PDD 0.614286 0.846154
5 PDA 0.614286 0.846154
6 PP3 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 PLS 0.597222 0.890625
12 2BO 0.597222 0.846154
13 5PA 0.597222 0.850746
14 2BK 0.597222 0.846154
15 TLP 0.597222 0.846154
16 C6P 0.589041 0.890625
17 PY5 0.581081 0.838235
18 QLP 0.578947 0.84058
19 PMG 0.578947 0.84058
20 76U 0.571429 0.878788
21 IN5 0.571429 0.815385
22 7XF 0.565789 0.863636
23 CBA 0.565789 0.835821
24 ILP 0.565789 0.820895
25 N5F 0.564103 0.878788
26 EA5 0.564103 0.852941
27 PSZ 0.564103 0.774648
28 LPI 0.558442 0.802817
29 PY6 0.551282 0.814286
30 HEY 0.551282 0.838235
31 PXP 0.546875 0.761905
32 3LM 0.544304 0.763889
33 ORX 0.544304 0.850746
34 33P 0.540541 0.830769
35 PMP 0.538462 0.825397
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 PXG 0.52439 0.833333
42 PL4 0.52439 0.850746
43 RW2 0.52439 0.826087
44 PL2 0.518987 0.760563
45 CAN PLP 0.512195 0.909091
46 AQ3 0.505747 0.838235
47 DCS 0.5 0.810811
48 9YM 0.481928 0.808824
49 PL8 0.465116 0.76
50 RMT 0.45977 0.768116
51 7B9 0.454545 0.791667
52 PLP 2KZ 0.45 0.80303
53 PPG 0.448276 0.850746
54 1D0 0.43956 0.8
55 PLR 0.439394 0.671875
56 PLP 0.42029 0.714286
57 4LM 0.417722 0.705882
58 AN7 0.415584 0.746032
59 PZP 0.414286 0.71875
60 LCS 0.411765 0.773333
61 FOO 0.410256 0.727273
62 2B6 0.408602 0.670886
63 P0P 0.408451 0.714286
64 FEV 0.407407 0.695652
65 DOW 0.403846 0.802817
66 EVM 0.402439 0.787879
67 0JO 0.4 0.720588
68 GBC PLP 0.4 0.791045
69 GAB PLP 0.4 0.791045
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SFF; Ligand: IK2; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 1sff.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5DDW 5B6 35.9465
2 4UHO PLP 37.3239
3 4ZM4 PLP 39.2019
4 3FQ8 PMP 39.6714
5 4UOX PLP 41.784
6 4UOX PUT 41.784
7 4UOX PLP PUT 41.784
8 4ZSY RW2 43.4272
9 5G09 6DF 45.5399
10 4ADC PLP 49.0148
11 2OAT PFM 49.2958
12 5WYF ILP 49.2958
Pocket No.: 2; Query (leader) PDB : 1SFF; Ligand: IK2; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1SFF; Ligand: IK2; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1SFF; Ligand: IK2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1sff.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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