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 AMINOTRANSFERASE
Ref.: CRYSTAL STRUCTURES AND SOLUTION STUDIES OF OXIME ADDUCTS OF 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(...
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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 AMINOTRANSFERASE
Ref.: CRYSTAL STRUCTURES AND SOLUTION STUDIES OF OXIME ADDUCTS OF 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 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....
50% Homology Family (71)
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 O=C([O-])C....
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)....
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 : 1OXO; Ligand: IK2; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 1oxo.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4R5Z PMP 0.00008776 0.50524 1.63488
2 4R5Z SIN 0.0002118 0.46924 1.63488
3 2HOX P1T 0.000001174 0.41749 1.99501
4 5W71 9YM 0.0003036 0.41716 1.99501
5 4WXG 2BO 0.003159 0.43266 2.74314
6 4ADC PLP 0.02036 0.42083 2.74314
7 3NUB UD0 0.004578 0.40727 2.78552
8 4ZSY RW2 0.01731 0.40543 3.2419
9 4UHO PLP 0.01645 0.43793 4.2394
10 4ZM4 PLP 0.005637 0.44543 4.48878
11 5LNE A2G GAL 0.03394 0.40901 4.87805
12 1LC8 33P 0.00004721 0.40398 4.94506
13 4ZAH T5K 0.001299 0.437 5.55556
14 5X30 7XF 0.001214 0.46576 6.03015
15 5X30 4LM 0.004516 0.44244 6.03015
16 2R5C C6P 0.000001453 0.4234 6.23441
17 2R5E QLP 0.000001517 0.423 6.23441
18 3BWN PMP PHE 0.000007394 0.40589 8.4399
19 2ZYJ PGU 0.000006563 0.42715 8.81612
20 2R2N PMP 0.0000003287 0.66668 9.22693
21 2R2N KYN 0.000003378 0.52954 9.22693
22 2ZC0 PMP 0.00000009318 0.42971 12.9676
23 3EI9 PL6 0.000002739 0.5668 15.0463
24 1GDE GLU PLP 0.000001904 0.41509 16.7095
25 1M7Y PPG 0.00002782 0.42092 18.9526
26 2X5F PLP 0.0000000053 0.42324 23.4414
27 1UU1 PMP HSA 0.000004691 0.41238 27.4627
28 1GEX PLP HSA 0.00001137 0.41548 28.0899
Pocket No.: 2; Query (leader) PDB : 1OXO; 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: 1oxo.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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