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Receptor
PDB id Resolution Class Description Source Keywords
1OXO 2.3 Å EC: 2.6.1.1 ASPARTATE AMINOTRANSFERASE, H-ASP COMPLEX, OPEN CONFORMATION GALLUS GALLUS VITAMIN B6 HYDROXYLAMINE DERIVED INHIBITORS AMINOTRANSFERA
Ref.: CRYSTAL STRUCTURES AND SOLUTION STUDIES OF OXIME AD MITOCHONDRIAL ASPARTATE AMINOTRANSFERASE. EUR.J.BIOCHEM. V. 236 1025 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IK2 A:411;
B:411;
Valid;
Valid;
none;
none;
submit data
322.208 C10 H15 N2 O8 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OXO 2.3 Å EC: 2.6.1.1 ASPARTATE AMINOTRANSFERASE, H-ASP COMPLEX, OPEN CONFORMATION GALLUS GALLUS VITAMIN B6 HYDROXYLAMINE DERIVED INHIBITORS AMINOTRANSFERA
Ref.: CRYSTAL STRUCTURES AND SOLUTION STUDIES OF OXIME AD MITOCHONDRIAL ASPARTATE AMINOTRANSFERASE. EUR.J.BIOCHEM. V. 236 1025 1996
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1MAP - KET C12 H16 N2 O9 P Cc1c(c(c(c....
2 1AKC - PPE C13 H20 N2 O9 P Cc1c(c(c(c....
3 1AMA - PLA C13 H19 N2 O9 P Cc1c(c(c(c....
4 1AKB - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
5 1IVR - CBA C12 H17 N2 O11 P Cc1c(c(c(c....
6 1AKA - PLP C8 H10 N O6 P Cc1c(c(c(c....
7 1MAQ - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
8 9AAT - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
9 1OXP - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
10 1OXO - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1MAP - KET C12 H16 N2 O9 P Cc1c(c(c(c....
2 1AKC - PPE C13 H20 N2 O9 P Cc1c(c(c(c....
3 1AMA - PLA C13 H19 N2 O9 P Cc1c(c(c(c....
4 1AKB - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
5 1IVR - CBA C12 H17 N2 O11 P Cc1c(c(c(c....
6 1AKA - PLP C8 H10 N O6 P Cc1c(c(c(c....
7 1MAQ - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
8 9AAT - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
9 1OXP - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
10 1OXO - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
50% Homology Family (72)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2AY8 Kd = 5.8 mM 4TB C8 H10 O2 S c1cc(sc1)C....
2 2AY4 Kd = 1.24 mM PPT C10 H12 O2 Cc1ccc(cc1....
3 2AY7 Kd = 5 mM CLT C10 H12 O2 c1ccc(cc1)....
4 2AY3 Kd = 0.28 mM MPP C11 H14 O4 COc1ccc(cc....
5 1AY8 - HCI C9 H10 O2 c1ccc(cc1)....
6 1AY5 - MAE C4 H4 O4 C(=C/C(=O)....
7 2AY9 Kd = 6.9 mM 5PV C11 H14 O2 c1ccc(cc1)....
8 2AY6 Kd = 0.78 mM 3IB C12 H13 N O2 c1ccc2c(c1....
9 2AY2 Kd = 13.1 mM CXP C9 H16 O2 C1CCC(CC1)....
10 2AY5 Kd = 2.6 mM IOP C11 H11 N O2 c1ccc2c(c1....
11 2AY1 Kd = 5.14 mM AHC C9 H11 N O2 c1cc(ccc1C....
12 1X2A - PDG C13 H19 N2 O9 P Cc1c(c(c(c....
13 1CZE Kd = 2.4 mM SIN C4 H6 O4 C(CC(=O)O)....
14 1AHX Kd = 120 uM HCI C9 H10 O2 c1ccc(cc1)....
15 3PAA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
16 3QPG - 3QP C13 H16 N O9 P Cc1ccc(c(c....
17 1QIT - MAE C4 H4 O4 C(=C/C(=O)....
18 2QBT - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
19 1TOI Kd = 0.09 mM HCI C9 H10 O2 c1ccc(cc1)....
20 1ASC - NPL C9 H16 N2 O5 P Cc1c(c(c(c....
21 1ASA - MAE C4 H4 O4 C(=C/C(=O)....
22 1ARH - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
23 1CZC Kd = 1.5 mM GUA C5 H8 O4 C(CC(=O)O)....
24 1X29 - PMG C14 H21 N2 O9 P Cc1c(c(c(c....
25 1QIS - MAE C4 H4 O4 C(=C/C(=O)....
26 1AMQ - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
27 4A00 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
28 1IX7 - MAE C4 H4 O4 C(=C/C(=O)....
29 1AMR - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
30 1TOK Kd = 3.4 mM MAE C4 H4 O4 C(=C/C(=O)....
31 1ASM - MAE C4 H4 O4 C(=C/C(=O)....
32 5VWQ - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
33 1AHG - PLP TYR n/a n/a
34 5VWR - PL6 C13 H17 N2 O9 P Cc1c(c(c(c....
35 1AHF - IOP C11 H11 N O2 c1ccc2c(c1....
36 2QB2 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
37 3ZZK - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
38 3PA9 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
39 1B4X - MAE C4 H4 O4 C(=C/C(=O)....
40 1X28 - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
41 1YOO - IVA C5 H10 O2 CC(C)CC(=O....
42 1TOJ Kd = 0.41 mM HCI C9 H10 O2 c1ccc(cc1)....
43 1SPA - NPL C9 H16 N2 O5 P Cc1c(c(c(c....
44 2Q7W - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
45 1TOG Kd = 0.6 mM HCI C9 H10 O2 c1ccc(cc1)....
46 4DBC - 3QP C13 H16 N O9 P Cc1ccc(c(c....
47 1AIA - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
48 1ART - PLP 0A0 n/a n/a
49 1CQ7 - PY5 C13 H21 N2 O7 P CCC[C@@H](....
50 1ASD - MAE C4 H4 O4 C(=C/C(=O)....
51 1C9C - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
52 1CQ8 - PY6 C14 H23 N2 O7 P CCCC[C@@H]....
53 2QA3 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
54 1QIR - MAE C4 H4 O4 C(=C/C(=O)....
55 1ARG - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
56 1AIC - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
57 1AHY Kd = 440 uM MAE C4 H4 O4 C(=C/C(=O)....
58 2QB3 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
59 1MAP - KET C12 H16 N2 O9 P Cc1c(c(c(c....
60 1AKC - PPE C13 H20 N2 O9 P Cc1c(c(c(c....
61 1AMA - PLA C13 H19 N2 O9 P Cc1c(c(c(c....
62 1AKB - PPD C12 H17 N2 O9 P Cc1c(c(c(c....
63 1IVR - CBA C12 H17 N2 O11 P Cc1c(c(c(c....
64 1AKA - PLP C8 H10 N O6 P Cc1c(c(c(c....
65 1MAQ - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
66 9AAT - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
67 1OXP - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
68 1OXO - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
69 4RKC - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
70 2CST - MAE C4 H4 O4 C(=C/C(=O)....
71 1YAA - MAE C4 H4 O4 C(=C/C(=O)....
72 6DND - PLP C8 H10 N O6 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 : 1OXO; Ligand: IK2; Similar sites found with APoc: 105
This union binding pocket(no: 1) in the query (biounit: 1oxo.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 1JS3 PLP 142 0.997506
2 1VJO PLP 1.27226
3 1B9I PXG 1.28866
4 5GSN MMZ 1.49626
5 1ELU PDA 1.53846
6 4R5Z PMP 1.63488
7 4R5Z SIN 1.63488
8 1RYO OXL 1.83486
9 5T4J PLP ABU 1.91781
10 2HOX P1T 1.99501
11 5W71 PLP 1.99501
12 5YKT PMP 1.99501
13 5W71 9YM 1.99501
14 1DFO PLG 2.24439
15 4TQK NAG 2.24439
16 1CEB AMH 2.27273
17 4U0S ADP 2.32558
18 6ECG PM9 2.49377
19 2FYF PLP 2.49377
20 2TPL HPP 2.49377
21 5M3Z PLP 2.51256
22 5M3Z PY6 2.51256
23 5M3Z NLE 2.51256
24 1LW4 PLP 2.59366
25 1LW4 TLP 2.59366
26 4LNL PLG 2.7027
27 4LNL 2BO 2.7027
28 4LNL 2BK 2.7027
29 4WXG 2BO 2.74314
30 4ADC PLP 2.74314
31 3NUB UD0 2.78552
32 6FYQ PLP 2.99252
33 3A8U PLP 2.99252
34 4BA5 PXG 3.2419
35 4ZSY RW2 3.2419
36 3CQ5 PMP 3.25203
37 4HVK PMP 3.40314
38 4UOX PLP 3.49127
39 5H3A UMP 3.53357
40 2Z9V PXM 3.57143
41 1E5F PLP 3.74065
42 5TXR PLP 3.74065
43 1FC4 AKB PLP 3.74065
44 4E3Q PMP 3.8055
45 1U26 IHS 4.1543
46 4K2M O1G 4.2394
47 4UHO PLP 4.2394
48 3ZRR PXG 4.42708
49 4JE5 PMP 4.48878
50 4JE5 PLP 4.48878
51 4ZM4 PLP 4.48878
52 3FQ8 PMP 4.48878
53 2XBN PMP 4.48878
54 5LNE A2G GAL 4.87805
55 1LC8 33P 4.94506
56 4AOA IK2 4.98753
57 1WYV PLP AOA 5.02283
58 5W19 9TD 5.23691
59 2OGA PGU 5.26316
60 5W70 9YM 5.48628
61 4ZAH T5K 5.55556
62 5X30 7XF 6.03015
63 5X30 4LM 6.03015
64 5X2Z 3LM 6.03015
65 2R5C C6P 6.23441
66 2R5E QLP 6.23441
67 4E1O PLP PVH 6.23441
68 1PMO PLR 6.48379
69 1DJ9 KAM 6.51042
70 3FVU IAC 6.73317
71 6C3C EJ1 6.73317
72 4M2K PLP 6.98254
73 3BS8 PMP 7.23192
74 3WGC PLG 7.33138
75 6EWR PMP 7.73067
76 3BWN PMP 8.4399
77 3BWN PMP PHE 8.4399
78 2ZYJ PGU 8.81612
79 5K8B PDG 8.97756
80 1C7O PPG 9.02256
81 2R2N PMP 9.22693
82 2R2N KYN 9.22693
83 4FL0 PLP 9.47631
84 1U08 PLP 11.399
85 5VEQ PMP 11.9701
86 4IY7 0JO 12.3426
87 4IYO 0JO 12.3426
88 4IY7 KOU 12.3426
89 2ZC0 PMP 12.9676
90 6C92 EQJ 13.8298
91 6C8T EQJ 13.8298
92 6C9B EGV 13.8298
93 2X5D PLP 13.9651
94 1ZC9 PMP 13.9651
95 3EI9 PL6 15.0463
96 1GDE GLU PLP 16.7095
97 1M7Y PPG 18.9526
98 2X5F PLP 23.4414
99 6CD1 PLG 23.6908
100 6CD1 PLS 23.6908
101 1XI9 PLP 24.6883
102 1V2F HCI 25.1968
103 1UU1 PMP HSA 27.4627
104 1GEX PLP HSA 28.0899
105 4JH6 FCN 29.7101
Pocket No.: 2; Query (leader) PDB : 1OXO; Ligand: IK2; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 1oxo.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 4HNN LYS 2.02312
2 3H2K BOG 2.267
3 5EO8 TFU 2.89389
4 4IEE AGS 7.4813
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