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 236 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 211 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 166 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
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 : 4AOA; 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: 4aoa.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4AOA; Ligand: IK2; Similar sites found: 65
This union binding pocket(no: 2) in the query (biounit: 4aoa.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VP6 HLD 0.000142 0.49387 1.10132
2 1LW4 TLP 0.0001276 0.48529 1.72911
3 1LW4 PLP 0.0001392 0.4786 1.72911
4 1PMO PLR 0.008387 0.40741 1.76211
5 5X2Z 3LM 0.003885 0.42917 2.01005
6 5X30 4LM 0.002515 0.41547 2.01005
7 5X30 7XF 0.002498 0.40887 2.01005
8 3ZRR PXG 0.0003088 0.4405 2.08333
9 1M32 PLP 0.001429 0.46108 2.18579
10 1U1J MET 0.008249 0.42322 2.20264
11 2FYF PLP 0.003305 0.43587 2.51256
12 1ONX ASP 0.01297 0.41129 2.82051
13 4X28 FDA 0.006711 0.42498 2.94906
14 5W71 9YM 0.002112 0.45944 2.95455
15 5W71 PLP 0.000697 0.44998 2.95455
16 1B9I PXG 0.00156 0.44417 3.09278
17 4HVK PMP 0.0031 0.40119 3.14136
18 3WGC PLG 0.00009606 0.48574 3.22581
19 1DJ9 KAM 0.0007776 0.44552 3.38542
20 1WYV PLP AOA 0.006541 0.40452 3.74449
21 1CL2 PPG 0.008788 0.40461 4.05063
22 1AJS PLA 0.007995 0.41156 4.36893
23 4L6H HCS 0.01592 0.40866 4.40529
24 4Q4K FMN 0.01143 0.4074 4.7619
25 4WXG 2BO 0.0006197 0.41034 4.90654
26 1E5F PLP 0.00251 0.42297 4.9505
27 3PD6 PMP 0.01023 0.40747 4.98753
28 2P3V SRT 0.01811 0.40932 5.07812
29 2ZR9 DTP 0.007903 0.41283 5.15759
30 3HRD FAD 0.02613 0.40687 5.74324
31 4K2M O1G 0.0001636 0.43429 6.09481
32 3FRK TQP 0.001252 0.45951 6.16622
33 1FC4 AKB PLP 0.001393 0.41703 6.98254
34 5W70 9YM 0.000773 0.45232 7.19101
35 5K8B PDG 0.000155 0.48814 8.933
36 1VJO PLP 0.0003505 0.46085 9.03084
37 3CYQ AMU 0.02013 0.40655 10.1449
38 4LNL 2BO 0.00025 0.46734 11.1111
39 4LNL PLG 0.0002685 0.45864 11.1111
40 2Z9V PXM 0.0004619 0.4841 11.2245
41 2XBN PMP 0.008995 0.41224 11.2412
42 1DFO PLG 0.0003412 0.46835 13.1894
43 2WK9 PLG 0.0004102 0.48388 18.7661
44 2WK9 PLP 0.000406 0.48114 18.7661
45 4ZSY RW2 0.00000000115 0.6319 20.9251
46 5DDW 5B6 0.0000000004922 0.64707 24.6696
47 1ZC9 PMP 0.00000012 0.62105 25.4042
48 4BA5 PXG 0.00000002378 0.64541 25.7081
49 5WYF ILP 0.0000000009289 0.65295 29.0749
50 1SFF IK2 0.00000000005033 0.70061 29.3427
51 2CJH AKG 0.00000007812 0.62254 30.1762
52 3A8U PLP 0.0000000007827 0.60568 30.5122
53 5G4J EXT 0.00000002951 0.60934 31.6143
54 4UOX PLP 0.0000000005402 0.74134 31.7181
55 4UOX PUT 0.000000003508 0.68221 31.7181
56 4UOX PLP PUT 0.000000003236 0.66597 31.7181
57 5G09 6DF 0.0000000002585 0.67344 31.9383
58 1MLY ACZ PLP 0.000000002386 0.69736 32.1678
59 4B98 PXG 0.00000000886 0.66819 32.5893
60 5KGS 6SR 0.000000006928 0.73182 37.4179
61 4ADC PLP 0.000000001082 0.60559 37.931
62 2OAT PFM 0.000000002021 0.67391 38.9522
63 4UHO PLP 0.000000009698 0.71884 44.4934
64 3FQ8 PMP 0.000000000008439 0.82324 48.4778
65 3BS8 PMP 0.00000001314 0.62863 48.8584
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