Receptor
PDB id Resolution Class Description Source Keywords
4CL6 2.41 Å EC: 4.2.1.59 CRYSTAL STRUCTURE OF 3-HYDROXYDECANOYL-ACYL CARRIER PROTEIN DEHYDRATASE (FABA) FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WC HLOROBENZYL)-3-(2-FURYL)-1H-1,2,4-TRIAZOL-5-AMINE PSEUDOMONAS AERUGINOSA PAO1 LYASE FATTY ACID BIOSYNTHESIS BACTERIAL VIRULENCE DRUG DI
Ref.: A SUBSTRATE MIMIC ALLOWS HIGH THROUGHPUT ASSAY OF T PROTEIN AND CONSEQUENTLY THE IDENTIFICATION OF A NO INHIBITOR OF PSEUDOMONAS AERUGINOSA FABA. J.MOL.BIOL. V. 428 108 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7SB E:501;
B:501;
C:501;
D:501;
A:501;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
Ka = 247000 M^-1
274.706 C13 H11 Cl N4 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CL6 2.41 Å EC: 4.2.1.59 CRYSTAL STRUCTURE OF 3-HYDROXYDECANOYL-ACYL CARRIER PROTEIN DEHYDRATASE (FABA) FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WC HLOROBENZYL)-3-(2-FURYL)-1H-1,2,4-TRIAZOL-5-AMINE PSEUDOMONAS AERUGINOSA PAO1 LYASE FATTY ACID BIOSYNTHESIS BACTERIAL VIRULENCE DRUG DI
Ref.: A SUBSTRATE MIMIC ALLOWS HIGH THROUGHPUT ASSAY OF T PROTEIN AND CONSEQUENTLY THE IDENTIFICATION OF A NO INHIBITOR OF PSEUDOMONAS AERUGINOSA FABA. J.MOL.BIOL. V. 428 108 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CL6 Ka = 247000 M^-1 7SB C13 H11 Cl N4 O c1cc(oc1)c....
70% 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 4CL6 Ka = 247000 M^-1 7SB C13 H11 Cl N4 O c1cc(oc1)c....
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 4CL6 Ka = 247000 M^-1 7SB C13 H11 Cl N4 O c1cc(oc1)c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7SB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7SB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 7SB; Similar ligands found: 113
No: Ligand Similarity coefficient
1 EUB 0.9461
2 S38 0.9352
3 MH5 0.9262
4 OX3 0.9162
5 4UJ 0.9129
6 HCC 0.9128
7 EUK 0.9122
8 DN8 0.9121
9 658 0.9105
10 FO5 0.9097
11 20P 0.9084
12 F91 0.9077
13 M62 0.9073
14 F7L 0.9057
15 4KN 0.9052
16 LJV 0.9029
17 SE5 0.9026
18 F13 0.9010
19 38D 0.8996
20 S16 0.8990
21 JVB 0.8982
22 1UA 0.8977
23 4BG 0.8960
24 RO3 0.8959
25 4WA 0.8958
26 BUN 0.8957
27 AU6 0.8946
28 00G 0.8946
29 P0F 0.8944
30 0J6 0.8926
31 GKW 0.8924
32 AUQ 0.8892
33 IPJ 0.8882
34 6IP 0.8875
35 DP8 0.8855
36 ZUF 0.8844
37 68Q 0.8842
38 87F 0.8837
39 EWT 0.8837
40 GQZ 0.8830
41 2ZT 0.8826
42 2JP 0.8826
43 L02 0.8824
44 XO3 0.8823
45 9M9 0.8822
46 F5N 0.8822
47 ZQC 0.8812
48 JOQ 0.8812
49 16J 0.8807
50 D9Q 0.8804
51 UV4 0.8798
52 NZ4 0.8792
53 F41 0.8787
54 E8Z 0.8783
55 KVD 0.8783
56 EBB 0.8777
57 8IP 0.8775
58 T34 0.8770
59 OYS 0.8759
60 B7U 0.8755
61 E98 0.8754
62 55H 0.8752
63 4PG 0.8751
64 7O8 0.8745
65 E92 0.8741
66 T61 0.8737
67 9N2 0.8736
68 HTK 0.8732
69 GT2 0.8732
70 124 0.8732
71 GOW 0.8728
72 JZJ 0.8726
73 RO8 0.8721
74 88S 0.8717
75 JPW 0.8714
76 80R 0.8707
77 JV8 0.8706
78 A9E 0.8699
79 120 0.8694
80 3TH 0.8684
81 4ZW 0.8681
82 HPX 0.8681
83 XZ1 0.8673
84 CWP 0.8669
85 NZO 0.8663
86 X2L 0.8655
87 PWH 0.8654
88 30Z 0.8651
89 KWD 0.8639
90 AD6 0.8634
91 4VR 0.8631
92 3RC 0.8624
93 HY7 0.8621
94 0QX 0.8612
95 Y27 0.8611
96 U73 0.8605
97 6XR 0.8593
98 23M 0.8592
99 4F7 0.8592
100 35K 0.8590
101 SBW 0.8587
102 LIT 0.8586
103 AZU 0.8580
104 HAU 0.8580
105 FSB 0.8564
106 K97 0.8559
107 1PB 0.8555
108 JCQ 0.8549
109 D4X 0.8531
110 9PC 0.8530
111 22M 0.8525
112 0RY 0.8523
113 4JV 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CL6; Ligand: 7SB; 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: 4cl6.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CL6; Ligand: 7SB; 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: 4cl6.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4CL6; Ligand: 7SB; 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: 4cl6.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4CL6; Ligand: 7SB; 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: 4cl6.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4CL6; Ligand: 7SB; 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: 4cl6.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4CL6; Ligand: 7SB; 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: 4cl6.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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