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 (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1DUB Ki = 1.6 uM CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
2 1EY3 - DAK C32 H47 N8 O17 P3 S CC(C)(CO[P....
3 1MJ3 - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
4 2DUB - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
5 6N95 Ki = 7.5 uM YXR C24 H40 N7 O20 P3 S2 C[C@H](C(=....
6 6N96 Ki = 3.8 uM SO5 C24 H40 N7 O21 P3 S C[C@H](C(=....
7 6N92 Ki = 10.8 uM KFV C24 H38 N8 O19 P3 S CC(=[N+]([....
8 6N97 Ki = 7.1 uM KGP C24 H41 N8 O20 P3 S C[C@H](C(=....
9 6N94 Ki = 19.8 uM KGJ C24 H39 N9 O19 P3 CC(=[N+]([....
10 5ZAI - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 5DTW Kd = 3.5 uM 5F9 C41 H74 N7 O17 P3 S CCCCCCCCCC....
12 5JBX - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5F9; Similar ligands found: 149
No: Ligand ECFP6 Tc MDL keys Tc
1 ST9 1 1
2 UCC 1 1
3 5F9 1 1
4 MFK 1 1
5 DCC 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 MRR 0.829787 1
19 MRS 0.829787 1
20 CS8 0.828571 0.988889
21 NHM 0.822695 0.977778
22 NHW 0.822695 0.977778
23 UOQ 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 COS 0.80303 0.934066
32 CAO 0.80303 0.923913
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 COO 0.776978 0.955556
42 MCA 0.776978 0.966667
43 COK 0.773723 0.934066
44 SOP 0.773723 0.955556
45 YXS 0.771429 0.887755
46 MC4 0.771429 0.925532
47 YXR 0.771429 0.887755
48 COA PLM 0.770833 0.966667
49 PLM COA 0.770833 0.966667
50 CMC 0.768116 0.934066
51 COA 0.766917 0.955056
52 COW 0.765957 0.945055
53 IRC 0.765957 0.966292
54 BYC 0.765957 0.955556
55 1GZ 0.765957 0.945055
56 KFV 0.765957 0.896907
57 AMX 0.762963 0.94382
58 30N 0.762963 0.876289
59 CAJ 0.76259 0.955556
60 BCA 0.760563 0.945055
61 CMX 0.757353 0.933333
62 A1S 0.757143 0.955556
63 2NE 0.756944 0.934783
64 3CP 0.753521 0.934066
65 COF 0.753521 0.913979
66 ETB 0.75188 0.922222
67 2CP 0.746479 0.945055
68 HAX 0.746377 0.913043
69 1CZ 0.744828 0.945055
70 SCO 0.744526 0.933333
71 NMX 0.742857 0.865979
72 2KQ 0.741259 0.977778
73 FAM 0.73913 0.913043
74 FCX 0.73913 0.903226
75 SCD 0.737589 0.933333
76 4CA 0.736111 0.923913
77 MCD 0.735714 0.955556
78 CA6 0.735714 0.887755
79 WCA 0.72973 0.934783
80 4KX 0.724832 0.924731
81 KGP 0.723404 0.887755
82 YZS 0.723404 0.887755
83 CIC 0.721088 0.934066
84 CCQ 0.721088 0.935484
85 4CO 0.716216 0.923913
86 0FQ 0.716216 0.934066
87 J5H 0.715232 0.955556
88 DAK 0.715232 0.924731
89 UCA 0.7125 0.977778
90 01A 0.711409 0.894737
91 HFQ 0.708609 0.913979
92 KGJ 0.708333 0.876289
93 1CV 0.706667 0.955556
94 KGA 0.705479 0.867347
95 CA8 0.705479 0.868687
96 YE1 0.703448 0.923077
97 LCV 0.703448 0.878788
98 SO5 0.703448 0.878788
99 1HA 0.703226 0.934783
100 NHQ 0.701299 0.944444
101 S0N 0.697987 0.913043
102 F8G 0.694268 0.93617
103 01K 0.687898 0.955556
104 7L1 0.683099 0.988764
105 CA3 0.675 0.934066
106 COT 0.672956 0.934066
107 CA5 0.664634 0.894737
108 CO7 0.657718 0.955556
109 93P 0.650602 0.923913
110 93M 0.641176 0.923913
111 N9V 0.632258 0.923913
112 COD 0.624114 0.94382
113 5TW 0.605556 0.93617
114 4BN 0.605556 0.93617
115 HMG 0.601266 0.923077
116 JBT 0.597826 0.916667
117 OXT 0.585635 0.93617
118 COA FLC 0.573333 0.922222
119 BSJ 0.548913 0.904255
120 ASP ASP ASP ILE CMC NH2 0.531073 0.913043
121 191 0.524691 0.887755
122 PAP 0.515385 0.775281
123 RFC 0.49711 0.956044
124 SFC 0.49711 0.956044
125 ACE SER ASP ALY THR NH2 COA 0.481865 0.913043
126 PPS 0.481481 0.721649
127 A3P 0.469231 0.764045
128 1ZZ 0.468531 0.866667
129 0WD 0.467949 0.755319
130 OMR 0.45098 0.877778
131 S2N 0.443662 0.688889
132 PTJ 0.428571 0.833333
133 PUA 0.426829 0.784946
134 MYR AMP 0.425676 0.846154
135 3AM 0.423077 0.752809
136 MDE 0.419689 0.978022
137 A22 0.416667 0.777778
138 9BG 0.416149 0.755319
139 NA7 0.414966 0.820225
140 5SV 0.413793 0.853933
141 YLB 0.411392 0.888889
142 PAJ 0.410959 0.844444
143 ATR 0.407143 0.764045
144 WAQ 0.402685 0.822222
145 YLP 0.401274 0.888889
146 A2R 0.4 0.777778
147 3OD 0.4 0.788889
148 HQG 0.4 0.777778
149 A2D 0.4 0.766667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DUF; Ligand: G7A; 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: 5duf.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5DUF; Ligand: G7A; 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: 5duf.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5DUF; Ligand: G7A; 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: 5duf.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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