Receptor
PDB id Resolution Class Description Source Keywords
6BQC 2.07 Å EC: 2.1.1.79 CYCLOPROPANE FATTY ACID SYNTHASE FROM E. COLI ESCHERICHIA COLI METHYLTRANSFERASE FATTY ACID SYNTHASE TRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF E. COLI CYCLO FATTY ACID SYNTHASE. STRUCTURE V. 26 1251 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:406;
A:409;
A:407;
A:403;
A:405;
A:408;
A:404;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
CO3 A:401;
 Invalid;
 none;
 submit data
60.009 C O3 C(=O)...
LOP A:402;
 Valid;
 Atoms found LESS than expected: % Diff = 0.067;
 submit data
661.89 C35 H68 N O8 P CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BQC 2.07 Å EC: 2.1.1.79 CYCLOPROPANE FATTY ACID SYNTHASE FROM E. COLI ESCHERICHIA COLI METHYLTRANSFERASE FATTY ACID SYNTHASE TRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF E. COLI CYCLO FATTY ACID SYNTHASE. STRUCTURE V. 26 1251 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6BQC - LOP C35 H68 N O8 P CCCCCCCCCC....
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 6BQC - LOP C35 H68 N O8 P CCCCCCCCCC....
50% 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 6BQC - LOP C35 H68 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LOP; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 LOP 1 1
2 L9Q 1 1
3 6OU 1 1
4 RXY 0.985294 1
5 ZPE 0.942857 1
6 GP7 0.868421 1
7 PEF 0.865672 0.980769
8 8PE 0.865672 0.980769
9 PTY 0.865672 0.980769
10 PEH 0.865672 0.980769
11 3PE 0.865672 0.980769
12 PEV 0.865672 0.980769
13 9PE 0.852941 0.980769
14 PCW 0.826667 0.79661
15 PEK 0.818182 1
16 D3D 0.776316 0.830189
17 PGW 0.776316 0.830189
18 P50 0.769231 0.924528
19 DR9 0.766234 0.830189
20 PGV 0.766234 0.830189
21 P6L 0.75641 0.830189
22 EPH 0.752941 1
23 D21 0.75 0.792453
24 OZ2 0.746835 0.830189
25 PSC 0.73494 0.79661
26 HGX 0.706667 0.779661
27 PLD 0.706667 0.779661
28 PC7 0.706667 0.779661
29 LIO 0.706667 0.779661
30 PX4 0.706667 0.779661
31 6PL 0.706667 0.779661
32 HGP 0.706667 0.779661
33 PEE 0.702703 0.962264
34 B7N 0.695122 0.711864
35 CD4 0.675676 0.807692
36 P5S 0.662338 0.888889
37 PGT 0.657895 0.811321
38 XP5 0.657895 0.779661
39 LHG 0.657895 0.811321
40 8SP 0.649351 0.888889
41 PIE 0.647059 0.666667
42 L9R 0.642857 0.728814
43 POV 0.642857 0.728814
44 LBN 0.642857 0.728814
45 P3A 0.627907 0.796296
46 F57 0.625 0.773585
47 7PH 0.625 0.773585
48 3PH 0.625 0.773585
49 LPP 0.625 0.773585
50 6PH 0.625 0.773585
51 7P9 0.616438 0.773585
52 PX8 0.616438 0.754717
53 PX2 0.616438 0.754717
54 PCK 0.616279 0.741935
55 HXG 0.61039 0.779661
56 CN3 0.609756 0.807692
57 PA8 0.60274 0.754717
58 LPX 0.592105 0.961538
59 T7X 0.586957 0.711864
60 CN6 0.585366 0.807692
61 PII 0.585366 0.694915
62 42H 0.583333 0.830508
63 PD7 0.575342 0.773585
64 PGK 0.574713 0.767857
65 PSF 0.56962 0.888889
66 44G 0.564103 0.811321
67 PIZ 0.563218 0.694915
68 CDL 0.5625 0.735849
69 8ND 0.56 0.716981
70 M7U 0.555556 0.773585
71 DGG 0.555556 0.767857
72 DLP 0.554348 0.728814
73 PIF 0.552941 0.683333
74 S12 0.552941 0.888889
75 IP9 0.551724 0.694915
76 NKP 0.551282 0.792453
77 PG8 0.536585 0.777778
78 MC3 0.535714 0.711864
79 PCF 0.535714 0.711864
80 PC1 0.535714 0.711864
81 PIO 0.534091 0.683333
82 52N 0.534091 0.683333
83 44E 0.527027 0.773585
84 PDK 0.525253 0.819672
85 AGA 0.505882 0.777778
86 OLC 0.5 0.603774
87 OLB 0.5 0.603774
88 MVC 0.480519 0.603774
89 BQ9 0.476744 0.615385
90 LPC 0.47619 0.813559
91 LP3 0.47619 0.813559
92 K6G 0.47619 0.813559
93 LAP 0.47619 0.813559
94 78N 0.467532 0.603774
95 78M 0.467532 0.603774
96 OPC 0.458333 0.783333
97 1WV 0.435897 0.603774
98 NKO 0.435897 0.773585
99 NKN 0.435897 0.773585
100 3XU 0.428571 0.738462
101 CN5 0.420455 0.826923
102 SPU 0.4 0.758065
Similar Ligands (3D)
Ligand no: 1; Ligand: LOP; 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 : 6BQC; Ligand: LOP; 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: 6bqc.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6BQC; Ligand: LOP; 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: 6bqc.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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