Receptor
PDB id Resolution Class Description Source Keywords
5DTW 2.44 Å EC: 4.2.1.17 CRYSTAL STRUCTURE OF M. TUBERCULOSIS ECHA6 BOUND TO C20-COA MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) ENOYL-COA HYDRATASE-LIKE LYASE LIPID BINDING PROTEIN
Ref.: THPP TARGET ASSIGNMENT REVEALS ECHA6 AS AN ESSENTIA ACID SHUTTLE IN MYCOBACTERIA. NAT MICROBIOL V. 1 15006 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5F9 D:301;
A:301;
Valid;
Valid;
none;
none;
Kd = 3.5 uM
1062.05 C41 H74 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DUF 1.5 Å EC: 4.2.1.17 CRYSTAL STRUCTURE OF M. TUBERCULOSIS ECHA6 BOUND TO LIGAND G MYCOBACTERIUM TUBERCULOSIS ENOYL-COA HYDRATASE-LIKE LYASE LIPID BINDING PROTEIN
Ref.: THPP TARGET ASSIGNMENT REVEALS ECHA6 AS AN ESSENTIA ACID SHUTTLE IN MYCOBACTERIA. NAT MICROBIOL V. 1 15006 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5DU8 Kd = 1.9 uM 5FK C22 H21 F4 N5 O CCc1ccc(cc....
2 5DU4 Kd = 5.6 uM 5FF C24 H25 F3 N4 O2 CCc1ccc(cc....
3 5DUF ic50 = 1.8 uM G7A C16 H16 F3 N3 O2 CCc1ccc(cc....
4 5DTW Kd = 3.5 uM 5F9 C41 H74 N7 O17 P3 S CCCCCCCCCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5DU8 Kd = 1.9 uM 5FK C22 H21 F4 N5 O CCc1ccc(cc....
2 5DU4 Kd = 5.6 uM 5FF C24 H25 F3 N4 O2 CCc1ccc(cc....
3 5DUF ic50 = 1.8 uM G7A C16 H16 F3 N3 O2 CCc1ccc(cc....
4 5DTW Kd = 3.5 uM 5F9 C41 H74 N7 O17 P3 S CCCCCCCCCC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5DU8 Kd = 1.9 uM 5FK C22 H21 F4 N5 O CCc1ccc(cc....
2 5DU4 Kd = 5.6 uM 5FF C24 H25 F3 N4 O2 CCc1ccc(cc....
3 5DUF ic50 = 1.8 uM G7A C16 H16 F3 N3 O2 CCc1ccc(cc....
4 5DTW Kd = 3.5 uM 5F9 C41 H74 N7 O17 P3 S CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5F9; Similar ligands found: 133
No: Ligand ECFP6 Tc MDL keys Tc
1 DCC 1 1
2 ST9 1 1
3 5F9 1 1
4 MFK 1 1
5 UCC 1 1
6 MYA 1 1
7 CO8 0.992126 1
8 HXC 0.945736 1
9 BCO 0.877863 0.977528
10 YNC 0.876812 0.945055
11 HDC 0.862319 1
12 GRA 0.859259 0.955556
13 1HE 0.849624 0.956044
14 1VU 0.848485 0.988764
15 SCA 0.837037 0.955556
16 IVC 0.835821 0.966292
17 3HC 0.835821 0.966292
18 MRS 0.829787 1
19 MRR 0.829787 1
20 CS8 0.828571 0.988889
21 UOQ 0.822695 0.977778
22 NHM 0.822695 0.977778
23 NHW 0.822695 0.977778
24 MLC 0.822222 0.955556
25 0ET 0.821429 0.977778
26 8Z2 0.818182 0.988889
27 ACO 0.818182 0.988764
28 HGG 0.817518 0.955556
29 CAA 0.816176 0.966292
30 3KK 0.80597 0.977528
31 CAO 0.80303 0.923913
32 COS 0.80303 0.934066
33 OXK 0.8 0.955556
34 FAQ 0.798561 0.955556
35 CO6 0.794118 0.977528
36 0T1 0.793893 0.955056
37 2MC 0.788321 0.935484
38 TGC 0.787234 0.945055
39 FYN 0.779412 0.955056
40 DCA 0.778626 0.955056
41 MCA 0.776978 0.966667
42 COO 0.776978 0.955556
43 SOP 0.773723 0.955556
44 COK 0.773723 0.934066
45 MC4 0.771429 0.925532
46 COA MYR 0.770833 0.966667
47 PLM COA 0.770833 0.966667
48 COA PLM 0.770833 0.966667
49 CMC 0.768116 0.934066
50 COA 0.766917 0.955056
51 COW 0.765957 0.945055
52 IRC 0.765957 0.966292
53 1GZ 0.765957 0.945055
54 BYC 0.765957 0.955556
55 30N 0.762963 0.876289
56 AMX 0.762963 0.94382
57 CAJ 0.76259 0.955556
58 BCA 0.760563 0.945055
59 CMX 0.757353 0.933333
60 A1S 0.757143 0.955556
61 2NE 0.756944 0.934783
62 COF 0.753521 0.913979
63 3CP 0.753521 0.934066
64 ETB 0.75188 0.922222
65 2CP 0.746479 0.945055
66 HAX 0.746377 0.913043
67 1CZ 0.744828 0.945055
68 SCO 0.744526 0.933333
69 NMX 0.742857 0.865979
70 2KQ 0.741259 0.977778
71 FAM 0.73913 0.913043
72 FCX 0.73913 0.903226
73 SCD 0.737589 0.933333
74 4CA 0.736111 0.923913
75 MCD 0.735714 0.955556
76 CA6 0.735714 0.887755
77 WCA 0.72973 0.934783
78 4KX 0.724832 0.924731
79 CCQ 0.721088 0.935484
80 CIC 0.721088 0.934066
81 0FQ 0.716216 0.934066
82 4CO 0.716216 0.923913
83 DAK 0.715232 0.924731
84 UCA 0.7125 0.977778
85 01A 0.711409 0.894737
86 HFQ 0.708609 0.913979
87 1CV 0.706667 0.955556
88 CA8 0.705479 0.868687
89 YE1 0.703448 0.923077
90 1HA 0.703226 0.934783
91 NHQ 0.701299 0.944444
92 S0N 0.697987 0.913043
93 01K 0.687898 0.955556
94 CA3 0.675 0.934066
95 COT 0.672956 0.934066
96 CA5 0.664634 0.894737
97 CO7 0.657718 0.955556
98 93P 0.650602 0.923913
99 93M 0.641176 0.923913
100 COD 0.624114 0.94382
101 5TW 0.605556 0.93617
102 4BN 0.605556 0.93617
103 HMG 0.601266 0.923077
104 JBT 0.597826 0.916667
105 OXT 0.585635 0.93617
106 BSJ 0.548913 0.904255
107 191 0.524691 0.887755
108 PAP 0.515385 0.775281
109 RFC 0.49711 0.956044
110 SFC 0.49711 0.956044
111 ACE SER ASP ALY THR NH2 COA 0.484694 0.913043
112 PPS 0.481481 0.721649
113 A3P 0.469231 0.764045
114 1ZZ 0.468531 0.866667
115 0WD 0.467949 0.755319
116 OMR 0.45098 0.877778
117 S2N 0.443662 0.688889
118 PTJ 0.428571 0.833333
119 PUA 0.426829 0.784946
120 MYR AMP 0.425676 0.846154
121 3AM 0.423077 0.752809
122 MDE 0.419689 0.978022
123 A22 0.416667 0.777778
124 NA7 0.414966 0.820225
125 5SV 0.413793 0.853933
126 YLB 0.411392 0.888889
127 PAJ 0.410959 0.844444
128 ATR 0.407143 0.764045
129 WAQ 0.402685 0.822222
130 YLP 0.401274 0.888889
131 A2D 0.4 0.766667
132 3OD 0.4 0.788889
133 A2R 0.4 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DUF; Ligand: G7A; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5duf.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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