Receptor
PDB id Resolution Class Description Source Keywords
5TV6 2.46 Å EC: 6.2.1.14 A. AEOLICUS BIOW WITH PIMELATE AQUIFEX AEOLICUS PIMELOYL-COA LIGASE ADENYLATION LIGASE
Ref.: THE PIMELOYL-COA SYNTHETASE BIOW DEFINES A NEW FOLD ADENYLATE-FORMING ENZYMES. NAT. CHEM. BIOL. V. 13 668 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PML B:500;
A:500;
Valid;
Valid;
none;
none;
submit data
160.168 C7 H12 O4 C(CCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TV6 2.46 Å EC: 6.2.1.14 A. AEOLICUS BIOW WITH PIMELATE AQUIFEX AEOLICUS PIMELOYL-COA LIGASE ADENYLATION LIGASE
Ref.: THE PIMELOYL-COA SYNTHETASE BIOW DEFINES A NEW FOLD ADENYLATE-FORMING ENZYMES. NAT. CHEM. BIOL. V. 13 668 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5TV6 - PML C7 H12 O4 C(CCC(=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 3 families.
1 5TV6 - PML C7 H12 O4 C(CCC(=O)O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TV6 - PML C7 H12 O4 C(CCC(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PML; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 PML 1 1
2 AZ1 0.833333 0.95
3 0L1 0.764706 0.947368
4 SHV 0.681818 0.625
5 OCA 0.652174 0.6
6 DCR 0.625 0.6
7 12H 0.625 0.73913
8 KNA 0.625 0.6
9 STE 0.625 0.6
10 DKA 0.625 0.6
11 TDA 0.625 0.6
12 MYR 0.625 0.6
13 11A 0.625 0.6
14 F23 0.625 0.6
15 F15 0.625 0.6
16 PLM 0.625 0.6
17 DAO 0.625 0.6
18 BRC 0.6 0.652174
19 SHO 0.590909 0.727273
20 GUA 0.578947 0.894737
21 KAP 0.551724 0.62069
22 KTC 0.5 0.653846
23 NPI 0.482759 0.666667
24 MYZ 0.46875 0.6
25 OOG 0.423077 0.809524
26 ODD 0.416667 0.615385
27 IKT 0.416667 0.703704
28 11C 0.413793 0.62963
29 UN1 0.413793 0.62963
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TV6; Ligand: PML; Similar sites found: 66
This union binding pocket(no: 1) in the query (biounit: 5tv6.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KGI T4A 0.008336 0.42707 None
2 1R6N 434 0.01226 0.40791 0.947867
3 3VV1 GAL FUC 0.01361 0.4021 1.25
4 5J8O 6GZ 0.003414 0.43518 1.6129
5 4M26 AKG 0.004863 0.42735 1.66667
6 1PJS SAH 0.01645 0.40724 1.66667
7 3UDZ ADP 0.01069 0.4148 2.08333
8 4I54 1C1 0.02831 0.40795 2.08333
9 2GZM DGL 0.01112 0.40084 2.08333
10 2VDF OCT 0.0001934 0.46497 2.5
11 2VMG MBG 0.006629 0.43082 2.54777
12 3A7R LAQ 0.005722 0.45015 2.91667
13 3A5Y KAA 0.01556 0.41483 2.91667
14 4WCX MET 0.01064 0.40546 2.91667
15 3QRC SCR 0.001981 0.40526 3.18471
16 5MW8 ATP 0.003694 0.44325 3.33333
17 1PS9 FAD 0.04723 0.40695 3.33333
18 5BWD FUM 0.0114 0.40604 3.33333
19 2CWH PYC 0.02954 0.41035 3.75
20 4OMJ 2TX 0.0375 0.40378 3.75
21 5MRH Q9Z 0.01037 0.4023 3.75
22 4POO SAM 0.01565 0.41469 4
23 5H9Y BGC BGC BGC BGC 0.002455 0.43987 4.16667
24 5D9G GLU ASN LEU TYR PHE GLN 0.008308 0.40689 4.16667
25 3E9I XAH 0.02834 0.40672 4.16667
26 5T8U LPA 0.004626 0.40222 4.16667
27 4DSU BZI 0.0117 0.40767 4.2328
28 5H9P TD2 0.01353 0.40126 4.43038
29 5F6U 5VK 0.00998 0.40635 4.4586
30 1UGY GLA BGC 0.006954 0.41982 4.51128
31 1OFL NGK GCD 0.002028 0.44179 4.58333
32 5XDT ZI7 0.01646 0.41638 4.58333
33 5CX6 CDP 0.01544 0.40121 4.58333
34 4XIZ LPP 0.03057 0.40847 4.70588
35 4CJN QNZ 0.00335 0.43503 5
36 5J75 6GQ 0.00566 0.42443 5
37 1O9J NAD 0.01904 0.41695 5
38 4ZH7 FUC GAL NAG GAL FUC 0.007389 0.41189 5
39 5OFW 9TW 0.003015 0.43641 5.38117
40 2G30 ALA ALA PHE 0.0001797 0.50024 5.41667
41 5KJW 53C 0.01021 0.40942 5.41667
42 4WOE ADP 0.01435 0.40241 5.41667
43 3IT7 TLA 0.01336 0.4028 5.49451
44 1ZNY GDP 0.0008732 0.44644 5.7971
45 5N53 8NB 0.003812 0.43007 6.15385
46 1ZUW DGL 0.006603 0.41164 6.25
47 4ZTD ALA GLY ALA GLY ALA 0.0126 0.40504 6.25
48 4FE2 AIR 0.003258 0.41862 6.27451
49 4PFC 2QX 0.03071 0.40107 6.66667
50 1Y7P RIP 0.0129 0.40414 6.72646
51 2YKL NLD 0.00129 0.42581 6.94444
52 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.01282 0.40586 7
53 3G08 FEE 0.01437 0.44312 7.07071
54 3HCH RSM 0.002932 0.43074 7.53425
55 4FK7 P34 0.01093 0.4129 7.86026
56 3G9E RO7 0.04092 0.40283 8.33333
57 3ZO7 K6H 0.004662 0.41884 8.51064
58 4JF5 FLC 0.01445 0.4002 8.75
59 4FHT DHB 0.003912 0.4286 8.9172
60 2I74 MAN MAN MAN MAN 0.005546 0.40214 9.52381
61 1LSH PLD 0.03765 0.40027 10
62 2DWU DGL 0.007763 0.40829 11.9565
63 3ZJX BOG 0.01362 0.40411 12.5
64 2WQ4 SFU 0.00492 0.42844 12.8205
65 2BOS GLA GAL GLC 0.001827 0.43985 14.7059
66 2BOS GLA GAL 0.00246 0.42249 14.7059
Pocket No.: 2; Query (leader) PDB : 5TV6; Ligand: PML; Similar sites found: 24
This union binding pocket(no: 2) in the query (biounit: 5tv6.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RYV ZEA 0.005745 0.40342 1.93548
2 2B9W FAD 0.03302 0.42915 2.08333
3 4IRX INS 0.01594 0.40022 2.08333
4 4JAL SAH 0.01775 0.40816 2.39521
5 3T0W DIW 0.008773 0.42147 2.43902
6 1EX7 5GP 0.01172 0.40165 3.22581
7 4YZC STU 0.04741 0.40615 3.75
8 4XB4 45D 0.04492 0.40118 3.94737
9 3A16 PXO 0.0116 0.40318 4.16667
10 4WW7 AMP 0.02761 0.40165 4.16667
11 5CEO 50D 0.02325 0.40035 4.58333
12 5HCA BGC 0.002927 0.40026 5
13 2CDO GAL AAL GAL AAL GAL AAL 0.01251 0.41976 6.875
14 3MJY IJZ 0.04714 0.40225 7.91667
15 3MJY FMN 0.04714 0.40225 7.91667
16 3FUR Z12 0.04051 0.4169 8.33333
17 5LRT ADP 0.03105 0.40345 8.33333
18 3T03 3T0 0.01875 0.40318 8.33333
19 3CBC DBS 0.002412 0.40303 8.58586
20 2RCU BUJ 0.04787 0.41791 8.75
21 3QXV MTX 0.02315 0.40044 9.52381
22 1IT7 GUN 0.007708 0.41583 10.8333
23 2PLK P3D 0.0291 0.40047 11.6667
24 1Q8Y ADP 0.02441 0.40279 12.0833
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