Receptor
PDB id Resolution Class Description Source Keywords
2YKX 1.85 Å EC: 2.-.-.- STRUCTURAL DETERMINANTS OF THE BETA-SELECTIVITY OF A BACTERI AMINOTRANSFERASE MESORHIZOBIUM SP. LUK TRANSFERASE
Ref.: STRUCTURAL DETERMINANTS OF THE BETA-SELECTIVITY OF BACTERIAL AMINOTRANSFERASE. J.BIOL.CHEM. V. 287 28495 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:1445;
B:1445;
C:1446;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
146.098 C5 H6 O5 C(CC(...
EDO A:1447;
C:1445;
C:1447;
C:1448;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GOL A:1446;
A:1448;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PLP A:1280;
B:1280;
C:1280;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YKX 1.85 Å EC: 2.-.-.- STRUCTURAL DETERMINANTS OF THE BETA-SELECTIVITY OF A BACTERI AMINOTRANSFERASE MESORHIZOBIUM SP. LUK TRANSFERASE
Ref.: STRUCTURAL DETERMINANTS OF THE BETA-SELECTIVITY OF BACTERIAL AMINOTRANSFERASE. J.BIOL.CHEM. V. 287 28495 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 2YKX - AKG C5 H6 O5 C(CC(=O)O)....
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 2YKX - AKG C5 H6 O5 C(CC(=O)O)....
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: AKG; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 OOG 0.5 0.947368
3 69O 0.458333 0.714286
4 2IT 0.423077 0.615385
5 SHF 0.416667 0.666667
6 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YKX; Ligand: AKG; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 2ykx.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XVF FAD 0.03872 0.4106 1.50862
2 3QVP FAD 0.03607 0.42349 1.72043
3 4CZG QH3 0.03928 0.41384 2.01149
4 4CZG ADP 0.03778 0.41384 2.01149
5 3ZNR NU9 0.02001 0.41052 2.12766
6 1QO8 FAD 0.04312 0.40867 2.15054
7 4YHB FAD 0.02372 0.40948 2.1978
8 3EWC MCF 0.02953 0.40011 2.96496
9 1PZX PLM 0.0291 0.40406 3.11419
10 4H3Q ANP 0.007196 0.43569 3.8674
11 1NZY BCA 0.02594 0.41076 4.08922
12 5EF7 5OJ 0.02394 0.40904 5.21978
13 3MJY FMN 0.0359 0.40708 5.78035
14 3MJY IJZ 0.0359 0.40708 5.78035
15 4A8T PAO 0.02067 0.40452 6.48968
16 3GGO NAI 0.04477 0.40524 7.00637
17 3GGO ENO 0.04477 0.40524 7.00637
18 3GBR PRP 0.01263 0.4355 7.53623
19 3VC3 C6P 0.03677 0.40239 7.95699
20 5W10 CMP 0.02162 0.40148 10.7692
21 3DU4 KAP 0.002554 0.43249 26.3393
22 4UOX PUT 0.0001032 0.40893 29.6774
23 4B98 PXG 0.0007601 0.48258 31.4732
24 3DXW ICC 0.001997 0.41639 34.292
25 1MLY ACZ PLP 0.003079 0.43521 38.2284
26 5KGS 6SR 0.001305 0.49202 40.2151
27 3FQ8 PMP 0.000002941 0.61208 45.4333
Pocket No.: 2; Query (leader) PDB : 2YKX; Ligand: AKG; 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: 2ykx.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2YKX; Ligand: AKG; Similar sites found: 64
This union binding pocket(no: 3) in the query (biounit: 2ykx.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1HFA PIO 0.0135 0.43349 1.38408
2 1Z42 HBA 0.003426 0.45246 1.47929
3 1Z44 NPO 0.01326 0.41644 1.47929
4 1RYI GOA 0.004275 0.4497 1.57068
5 3SBZ MLI 0.0004003 0.42746 1.5873
6 1KBJ FMN 0.002683 0.45454 1.69903
7 3V1U HXC 0.01038 0.40611 1.94805
8 2AMV BIN 0.02963 0.42723 2.36559
9 1PEA ACM 0.001411 0.43621 2.5974
10 3MAG 3MA 0.01077 0.41212 2.60586
11 9LDT OXM 0.0117 0.41037 2.71084
12 9LDB OXM 0.013 0.40814 2.71084
13 4DL8 UMP AF3 PO4 0.0124 0.41497 2.75862
14 3ZY6 GFB 0.003261 0.44378 2.76243
15 3Q9T FAY 0.008342 0.44569 3.01075
16 3L24 GOA 0.01278 0.40078 3.01075
17 2YBQ UP2 0.04718 0.4061 3.08219
18 5YAS FAC 0.01286 0.40196 3.11284
19 1R27 MGD 0.02366 0.42113 3.22581
20 4HVK PMP 0.00357 0.42408 3.40314
21 4LWA Q13 0.03214 0.41731 3.58127
22 2VDJ HSE 0.008314 0.40215 3.65591
23 2CSN CKI 0.0234 0.40969 3.7037
24 2XDQ MGX 0.005261 0.41865 4.08602
25 3CBG 4FE 0.004531 0.43041 4.31034
26 2F01 BTN 0.009829 0.46096 4.72441
27 1B74 DGN 0.007424 0.40433 4.72441
28 1QS0 TDP 0.01013 0.41907 4.73373
29 3PJU C2E 0.01171 0.4255 4.81928
30 3IHB TRS 0.01651 0.43108 4.82456
31 3SQG COM 0.01408 0.40646 5.01792
32 1YOA FMN 0.003107 0.44871 5.03145
33 3QQA TCH 0.01882 0.40981 5.09259
34 4R33 TRP 0.008999 0.43863 5.2381
35 4R33 SAH 0.008999 0.43863 5.2381
36 1ULE GLA GAL NAG 0.002692 0.42382 5.33333
37 4IOK ADP 0.02712 0.40795 5.37634
38 1Y1A GSH 0.03513 0.40336 5.46448
39 2DTX BMA 0.008456 0.4464 5.68182
40 1CL2 PPG 0.01256 0.41472 5.82278
41 2XBP ATP 0.02549 0.42793 6.19469
42 4DVE BTN 0.01197 0.40336 6.56566
43 2VKL MLT 0.01456 0.40575 6.66667
44 3TXO 07U 0.004631 0.4266 6.79887
45 4INB 1F6 0.008468 0.42268 6.84932
46 3WJP ANP 0.002664 0.444 7.10059
47 3S9K CIT 0.005932 0.43691 7.62712
48 1FIQ SAL 0.02949 0.41218 7.76256
49 3HY3 10F 0.003676 0.44483 7.88177
50 2J7T 274 0.01666 0.42076 7.94702
51 1U7Z PMT 0.04396 0.40466 7.9646
52 3BHO B4P 0.008791 0.41642 8.17308
53 1JUV NDP 0.01637 0.41851 8.29016
54 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.04403 0.41126 8.65385
55 1BTN I3P 0.02127 0.41327 9.43396
56 3TKA CTN 0.01535 0.4054 9.51009
57 3AHC TPP 0.01749 0.42098 9.67742
58 3S2Y FMN 0.01979 0.40001 10.0503
59 1XNK XS2 0.01542 0.40498 11.2245
60 1NU4 MLA 0.01822 0.40099 11.3402
61 2WGC SIA GAL BGC 0.01084 0.42094 18.1287
62 1ZC9 PMP 0.004702 0.43445 30.485
63 4GYW UDP 0.02412 0.41649 35.7143
64 3BS8 PMP 0.001385 0.45172 47.2603
Feedback