Receptor
PDB id Resolution Class Description Source Keywords
5VRH 2.14 Å EC: 2.3.1.- APOLIPOPROTEIN N-ACYLTRANSFERASE C387S ACTIVE SITE MUTANT ESCHERICHIA COLI (STRAIN K12) LNT C387S ACYL TRANSFERASE MEMBRANE PROTEIN TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO LIPOPROTEIN N-ACYLATION BY ESCHERICHIA COLI APOLIPOPROTEIN N-ACYLTRANSFERASE. PROC. NATL. ACAD. SCI. V. 114 E6044 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLM A:605;
A:604;
Valid;
Valid;
none;
none;
submit data
256.424 C16 H32 O2 CCCCC...
MG A:603;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
OLC A:608;
A:607;
Valid;
Valid;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
OLB A:602;
A:601;
Valid;
Valid;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
CL A:606;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VRH 2.14 Å EC: 2.3.1.- APOLIPOPROTEIN N-ACYLTRANSFERASE C387S ACTIVE SITE MUTANT ESCHERICHIA COLI (STRAIN K12) LNT C387S ACYL TRANSFERASE MEMBRANE PROTEIN TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO LIPOPROTEIN N-ACYLATION BY ESCHERICHIA COLI APOLIPOPROTEIN N-ACYLTRANSFERASE. PROC. NATL. ACAD. SCI. V. 114 E6044 2017 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 5VRH - OLC C21 H40 O4 CCCCCCCCC=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 5VRH - OLC C21 H40 O4 CCCCCCCCC=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 5VRH - OLC C21 H40 O4 CCCCCCCCC=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PLM; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Ligand no: 2; Ligand: OLC; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 OLC 1 1
2 OLB 1 1
3 MVC 0.958333 1
4 78N 0.9375 1
5 78M 0.9375 1
6 1WV 0.877551 1
7 GYM 0.808511 0.969697
8 EKG 0.808511 0.969697
9 1QW 0.808511 0.969697
10 NKP 0.683333 0.688889
11 1AG 0.62069 1
12 PGW 0.597222 0.733333
13 D3D 0.597222 0.733333
14 DR9 0.589041 0.733333
15 PGV 0.589041 0.733333
16 P6L 0.581081 0.733333
17 S12 0.577465 0.627451
18 OZ2 0.573333 0.733333
19 PGM 0.571429 0.727273
20 D21 0.558824 0.652174
21 P3A 0.558442 0.733333
22 NKO 0.533333 0.666667
23 NKN 0.533333 0.666667
24 DGA 0.525424 0.828571
25 FAW 0.525424 0.828571
26 DDR 0.525424 0.828571
27 1EM 0.525424 0.828571
28 L2C 0.525424 0.828571
29 OLA 0.519231 0.617647
30 NER 0.519231 0.617647
31 ELA 0.519231 0.617647
32 LOP 0.5 0.603774
33 L9Q 0.5 0.603774
34 6OU 0.5 0.603774
35 RXY 0.493506 0.603774
36 VCA 0.490566 0.617647
37 PAM 0.490566 0.617647
38 ZPE 0.487179 0.603774
39 BQ9 0.486111 0.857143
40 MPG 0.483871 0.941176
41 TGL 0.482759 0.722222
42 LHG 0.472222 0.711111
43 PGT 0.472222 0.711111
44 1O2 0.46988 0.711111
45 LBR 0.469697 0.805556
46 B7N 0.469136 0.607843
47 PVC 0.46875 0.815789
48 3TF 0.464286 0.711111
49 RCL 0.453125 0.705882
50 PG8 0.452055 0.711111
51 2JT 0.446429 0.882353
52 G2A 0.446429 0.882353
53 GP7 0.435294 0.603774
54 3WM 0.432836 0.885714
55 2WA 0.432836 0.885714
56 2WM 0.432836 0.885714
57 1L2 0.428571 0.711111
58 PGK 0.426829 0.666667
59 3PH 0.426471 0.630435
60 7PH 0.426471 0.630435
61 6PH 0.426471 0.630435
62 F57 0.426471 0.630435
63 LPP 0.426471 0.630435
64 AGA 0.421053 0.711111
65 7P9 0.42029 0.630435
66 PX8 0.42029 0.608696
67 PX2 0.42029 0.608696
68 SPL 0.41791 0.608696
69 18C 0.41791 0.608696
70 16C 0.41791 0.608696
71 PEK 0.411765 0.603774
72 VA 0.40678 0.617647
73 GGD 0.40625 0.680851
74 8ND 0.405797 0.636364
75 PA8 0.405797 0.608696
76 CD4 0.405405 0.666667
77 EIC 0.4 0.647059
78 CDL 0.4 0.622222
Ligand no: 3; Ligand: OLB; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 OLC 1 1
2 OLB 1 1
3 MVC 0.958333 1
4 78N 0.9375 1
5 78M 0.9375 1
6 1WV 0.877551 1
7 GYM 0.808511 0.969697
8 EKG 0.808511 0.969697
9 1QW 0.808511 0.969697
10 NKP 0.683333 0.688889
11 1AG 0.62069 1
12 PGW 0.597222 0.733333
13 D3D 0.597222 0.733333
14 DR9 0.589041 0.733333
15 PGV 0.589041 0.733333
16 P6L 0.581081 0.733333
17 S12 0.577465 0.627451
18 OZ2 0.573333 0.733333
19 PGM 0.571429 0.727273
20 D21 0.558824 0.652174
21 P3A 0.558442 0.733333
22 NKO 0.533333 0.666667
23 NKN 0.533333 0.666667
24 DGA 0.525424 0.828571
25 FAW 0.525424 0.828571
26 DDR 0.525424 0.828571
27 1EM 0.525424 0.828571
28 L2C 0.525424 0.828571
29 OLA 0.519231 0.617647
30 NER 0.519231 0.617647
31 ELA 0.519231 0.617647
32 LOP 0.5 0.603774
33 L9Q 0.5 0.603774
34 6OU 0.5 0.603774
35 RXY 0.493506 0.603774
36 VCA 0.490566 0.617647
37 PAM 0.490566 0.617647
38 ZPE 0.487179 0.603774
39 BQ9 0.486111 0.857143
40 MPG 0.483871 0.941176
41 TGL 0.482759 0.722222
42 LHG 0.472222 0.711111
43 PGT 0.472222 0.711111
44 1O2 0.46988 0.711111
45 LBR 0.469697 0.805556
46 B7N 0.469136 0.607843
47 PVC 0.46875 0.815789
48 3TF 0.464286 0.711111
49 RCL 0.453125 0.705882
50 PG8 0.452055 0.711111
51 2JT 0.446429 0.882353
52 G2A 0.446429 0.882353
53 GP7 0.435294 0.603774
54 3WM 0.432836 0.885714
55 2WA 0.432836 0.885714
56 2WM 0.432836 0.885714
57 1L2 0.428571 0.711111
58 PGK 0.426829 0.666667
59 3PH 0.426471 0.630435
60 7PH 0.426471 0.630435
61 6PH 0.426471 0.630435
62 F57 0.426471 0.630435
63 LPP 0.426471 0.630435
64 AGA 0.421053 0.711111
65 7P9 0.42029 0.630435
66 PX8 0.42029 0.608696
67 PX2 0.42029 0.608696
68 SPL 0.41791 0.608696
69 18C 0.41791 0.608696
70 16C 0.41791 0.608696
71 PEK 0.411765 0.603774
72 VA 0.40678 0.617647
73 GGD 0.40625 0.680851
74 8ND 0.405797 0.636364
75 PA8 0.405797 0.608696
76 CD4 0.405405 0.666667
77 EIC 0.4 0.647059
78 CDL 0.4 0.622222
Similar Ligands (3D)
Ligand no: 1; Ligand: PLM; Similar ligands found: 6
No: Ligand Similarity coefficient
1 16A 0.9171
2 O4B 0.9104
3 SP5 0.8963
4 EPA 0.8948
5 SSV 0.8891
6 ACA ACA 0.8666
Ligand no: 2; Ligand: OLC; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 3; Ligand: OLB; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VRH; Ligand: PLM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5vrh.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5VRH; Ligand: OLB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5vrh.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5VRH; Ligand: OLB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5vrh.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5VRH; Ligand: OLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5vrh.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5VRH; Ligand: OLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5vrh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5VRH; Ligand: PLM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5vrh.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
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