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Receptor
PDB id Resolution Class Description Source Keywords
3IL6 2.5 Å EC: 2.3.1.180 STRUCTURE OF E. FAECALIS FABH IN COMPLEX WITH 2-({4-[(3R, 5S)-3,5-DIMETHYLPIPERIDIN-1-YL]-3-PHENOXYBENZOYL}AMINO) B ENZOIC ACID ENTEROCOCCUS FAECALIS FABH FATTY ACID BIOSYNTHESIS ANTIBIOTIC ACYLTRANSFERASE CYTOPLASM LIPID SYNTHESIS MULTIFUNCTIONAL ENZYME TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF BACTERIAL FABH SUGGEST A MOLECULAR BASIS FOR THE SUBSTRATE SPECIFICITY OF THE ENZYME. FEBS LETT. V. 583 2939 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B83 A:401;
Valid;
none;
ic50 = 0.27 uM
444.522 C27 H28 N2 O4 C[C@@...
SO4 A:402;
A:403;
A:404;
A:405;
A:406;
A:407;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IL6 2.5 Å EC: 2.3.1.180 STRUCTURE OF E. FAECALIS FABH IN COMPLEX WITH 2-({4-[(3R, 5S)-3,5-DIMETHYLPIPERIDIN-1-YL]-3-PHENOXYBENZOYL}AMINO) B ENZOIC ACID ENTEROCOCCUS FAECALIS FABH FATTY ACID BIOSYNTHESIS ANTIBIOTIC ACYLTRANSFERASE CYTOPLASM LIPID SYNTHESIS MULTIFUNCTIONAL ENZYME TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF BACTERIAL FABH SUGGEST A MOLECULAR BASIS FOR THE SUBSTRATE SPECIFICITY OF THE ENZYME. FEBS LETT. V. 583 2939 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IL6 ic50 = 0.27 uM B83 C27 H28 N2 O4 C[C@@H]1C[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5BQS ic50 = 2.3 uM 4VN C18 H19 Cl N2 O3 c1cc(c(cc1....
2 3IL6 ic50 = 0.27 uM B83 C27 H28 N2 O4 C[C@@H]1C[....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BQS ic50 = 2.3 uM 4VN C18 H19 Cl N2 O3 c1cc(c(cc1....
2 3H77 - COW C28 H41 N8 O17 P3 S CC(C)(CO[P....
3 3H78 - BE2 C7 H7 N O2 c1ccc(c(c1....
4 1HND - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 5BNM ic50 = 15 uM 4VK C20 H19 N O3 S c1ccc(cc1)....
6 1MZS ic50 = 7 uM 669 C22 H21 Cl2 N O5 c1cc(c(c(c....
7 1HNH - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2EFT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 2GYO - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 5BNR ic50 = 0.53 uM 4VL C18 H19 F N2 O3 c1cc(c(cc1....
11 1HNJ - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
12 4Z8D ic50 = 6 uM 4LB C16 H20 Cl N O4 c1ccc(c(c1....
13 5BNS ic50 = 0.095 uM 4VM C28 H27 F N4 O2 c1cc2cc(cc....
14 3IL6 ic50 = 0.27 uM B83 C27 H28 N2 O4 C[C@@H]1C[....
15 1HZP - DAO C12 H24 O2 CCCCCCCCCC....
16 1U6S - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B83; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 B83 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IL6; Ligand: B83; Similar sites found with APoc: 83
This union binding pocket(no: 1) in the query (biounit: 3il6.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 2PYY GLU 1.75439
3 3LXI CAM 1.86916
4 6DIO CIT 1.86916
5 4TV1 36M 1.99203
6 5AZC PGT 2
7 3B6C SDN 2.13675
8 2BHW NEX 2.15517
9 3U6W KIV 2.18069
10 1SR9 KIV 2.18069
11 3FXU TSU 2.29508
12 1M2Z BOG 2.33463
13 4OKS 2T9 2.49221
14 4RYV ZEA 2.58065
15 5Y02 HBX 2.80374
16 4RJD TFP 3.0303
17 4ORM 2V6 3.11526
18 4ORM FMN 3.11526
19 4ORM ORO 3.11526
20 4LY9 1YY 3.11526
21 4LY9 S6P 3.11526
22 4TQK NAG 3.11526
23 1TV5 N8E 3.11526
24 4Y9J UCC 3.11526
25 6CGZ HL6 3.19149
26 5TVI MYR 3.26087
27 1HBK MYR 3.37079
28 5IM3 DTP 3.42679
29 3D9F N6C 3.42679
30 3D9F FAD 3.42679
31 5LX6 78P 3.66492
32 5X13 HC4 3.7234
33 6BMS POV 4.04984
34 5NM7 GLY 4.13534
35 4EKQ NPO 4.27807
36 1GQ2 OXL 4.36137
37 6EK3 OUL 4.52489
38 6C0B PAM 4.6729
39 3UMV FAD 4.6729
40 3WUR O4B 4.67836
41 1NF8 BOG 4.83092
42 4DE3 DN8 4.94297
43 4CDN FO1 4.98442
44 3X01 AMP 5.29595
45 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.44218
46 5I8F ML1 5.45455
47 5E70 RCD 5.919
48 5Z54 0HZ 6.1674
49 4OKD GLC GLC GLC 6.54206
50 1DTL BEP 6.8323
51 4V1F BQ1 6.97674
52 2WOR 2AN 7
53 2WYA HMG 7.78816
54 5LX9 OLB 7.81759
55 4JD3 PLM 8.09969
56 4JD3 COA 8.09969
57 1HSR BHO 8.41121
58 4JWX 1N4 8.57143
59 6CB2 OLC 8.87372
60 4URX FK1 10.2703
61 6MVU K4V 10.2804
62 2Q2Y MKR 10.9034
63 2Q2Y ADP 10.9034
64 2CFC KPC 13.6
65 5WX3 COA 14.0187
66 1Y2F WAI 15.1079
67 5LWY OLB 15.9664
68 6BVK EAV 16.7665
69 5HWO HMG 17.619
70 5WSY 7UC 22.5434
71 4OGQ 7PH 24.3243
72 3AWJ COA 24.6106
73 1D6H COA 24.9221
74 5ZFJ 9BF 25.1101
75 3KPE TM3 25.641
76 1XPK CAA 29.9065
77 1XPM CAA 29.9065
78 1XPM HMG 29.9065
79 1XPK HMG 29.9065
80 5W8Q BU4 37.3832
81 1YSL COA 37.6947
82 1EE0 CAA 38.6293
83 2D3M COA 40.1869
Pocket No.: 2; Query (leader) PDB : 3IL6; Ligand: B83; 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: 3il6.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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