Receptor
PDB id Resolution Class Description Source Keywords
4AOA 2.28 Å EC: 2.-.-.- BIOCHEMICAL PROPERTIES AND CRYSTAL STRUCTURE OF A NOVEL BETA-PHENYLALANINE AMINOTRANSFERASE FROM VARIOVORAX P ARADOXUS VARIOVORAX PARADOXUS TRANSFERASE PLP 2-AMINOOXYACETIC ACID
Ref.: BIOCHEMICAL PROPERTIES AND CRYSTAL STRUCTURE OF A B PHENYLALANINE AMINOTRANSFERASE FROM VARIOVORAX PARA APPL.ENVIRON.MICROBIOL. V. 79 185 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1436;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
IK2 A:1435;
B:1435;
 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
4AOA 2.28 Å EC: 2.-.-.- BIOCHEMICAL PROPERTIES AND CRYSTAL STRUCTURE OF A NOVEL BETA-PHENYLALANINE AMINOTRANSFERASE FROM VARIOVORAX P ARADOXUS VARIOVORAX PARADOXUS TRANSFERASE PLP 2-AMINOOXYACETIC ACID
Ref.: BIOCHEMICAL PROPERTIES AND CRYSTAL STRUCTURE OF A B PHENYLALANINE AMINOTRANSFERASE FROM VARIOVORAX PARA APPL.ENVIRON.MICROBIOL. V. 79 185 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 4AOA - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 4AOA - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 4AOA - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
2 2YKX - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IK2; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 IK2 1 1
2 PLG 0.666667 0.890625
3 P1T 0.614286 0.850746
4 PDA 0.614286 0.846154
5 PP3 0.614286 0.846154
6 PDD 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 TLP 0.597222 0.846154
12 2BK 0.597222 0.846154
13 PLS 0.597222 0.890625
14 5PA 0.597222 0.850746
15 2BO 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 CBA 0.565789 0.835821
23 7XF 0.565789 0.863636
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 HEY 0.551282 0.838235
30 PY6 0.551282 0.814286
31 PXP 0.546875 0.761905
32 ORX 0.544304 0.850746
33 3LM 0.544304 0.763889
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 RW2 0.52439 0.826087
42 0PR 0.52439 0.876923
43 PXG 0.52439 0.833333
44 PL4 0.52439 0.850746
45 DN9 0.52381 0.819444
46 PL2 0.518987 0.760563
47 CAN PLP 0.512195 0.909091
48 AQ3 0.505747 0.838235
49 CKT 0.5 0.846154
50 DCS 0.5 0.810811
51 9YM 0.481928 0.808824
52 PL8 0.465116 0.76
53 RMT 0.45977 0.768116
54 7B9 0.454545 0.791667
55 PLP 2KZ 0.45 0.80303
56 PPG 0.448276 0.850746
57 OJQ 0.444444 0.705128
58 1D0 0.43956 0.8
59 PLR 0.439394 0.671875
60 PLP 0.42029 0.714286
61 4LM 0.417722 0.705882
62 AN7 0.415584 0.746032
63 PZP 0.414286 0.71875
64 LCS 0.411765 0.773333
65 FOO 0.410256 0.727273
66 2B6 0.408602 0.670886
67 P0P 0.408451 0.714286
68 FEV 0.407407 0.695652
69 DOW 0.403846 0.802817
70 PLP PMP 0.402778 0.78125
71 EVM 0.402439 0.787879
72 GAB PLP 0.4 0.791045
73 0JO 0.4 0.720588
Similar Ligands (3D)
Ligand no: 1; Ligand: IK2; Similar ligands found: 21
No: Ligand Similarity coefficient
1 PLP GLY 0.9523
2 EPC 0.9482
3 GLY PLP 0.9477
4 PLP AOA 0.9427
5 F0G 0.9321
6 PLI 0.9316
7 KOU 0.9141
8 PLP SER 0.9129
9 PLP PUT 0.9119
10 SER PLP 0.9085
11 L7N 0.9037
12 PLP ABU 0.8897
13 PFM 0.8888
14 MPM 0.8888
15 6DF 0.8800
16 07U 0.8754
17 OLO 0.8685
18 MET PLP 0.8644
19 PM9 0.8641
20 5JW 0.8612
21 PLP MET 0.8595
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AOA; Ligand: IK2; Similar sites found with APoc: 13
This union binding pocket(no: 1) in the query (biounit: 4aoa.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6FYQ PLP 20.2643
2 6S4G PMP 25.3763
3 6S4G PMP 25.3763
4 6S4G PMP 25.3763
5 3A8U PLP 30.5122
6 3A8U PLP 30.5122
7 6TOR PMP 30.837
8 6TOR PMP 30.837
9 4UOX PLP 31.7181
10 4UOX PLP 31.7181
11 4ADC PLP 37.931
12 4ADC PLP 37.931
13 4UHO PLP 44.4934
Pocket No.: 2; Query (leader) PDB : 4AOA; Ligand: IK2; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 4aoa.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6FYQ PLP 20.2643
2 6S4G PMP 25.3763
3 6S4G PMP 25.3763
4 6S4G PMP 25.3763
5 1SFF IK2 29.3427
6 1SFF IK2 29.3427
7 1SFF IK2 29.3427
8 1SFF IK2 29.3427
9 3A8U PLP 30.5122
10 3A8U PLP 30.5122
11 6TOR PMP 30.837
12 6TOR PMP 30.837
13 4UOX PLP 31.7181
14 4UOX PLP 31.7181
15 4ADC PLP 37.931
16 4ADC PLP 37.931
17 4UHO PLP 44.4934
18 3FQ8 PMP 48.4778
19 6SSG LUK 48.8208
20 6SSG LUK 48.8208
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