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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 (7)
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 5ZAI - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 5DTW Kd = 3.5 uM 5F9 C41 H74 N7 O17 P3 S CCCCCCCCCC....
7 5JBX - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5F9; Similar ligands found: 135
No: Ligand ECFP6 Tc MDL keys Tc
1 UCC 1 1
2 MFK 1 1
3 5F9 1 1
4 ST9 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 MRS 0.829787 1
19 MRR 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 ACO 0.818182 0.988764
27 8Z2 0.818182 0.988889
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 COK 0.773723 0.934066
44 SOP 0.773723 0.955556
45 MC4 0.771429 0.925532
46 COA PLM 0.770833 0.966667
47 PLM COA 0.770833 0.966667
48 CMC 0.768116 0.934066
49 COA 0.766917 0.955056
50 BYC 0.765957 0.955556
51 IRC 0.765957 0.966292
52 COW 0.765957 0.945055
53 1GZ 0.765957 0.945055
54 AMX 0.762963 0.94382
55 30N 0.762963 0.876289
56 CAJ 0.76259 0.955556
57 BCA 0.760563 0.945055
58 CMX 0.757353 0.933333
59 A1S 0.757143 0.955556
60 2NE 0.756944 0.934783
61 3CP 0.753521 0.934066
62 COF 0.753521 0.913979
63 ETB 0.75188 0.922222
64 2CP 0.746479 0.945055
65 HAX 0.746377 0.913043
66 1CZ 0.744828 0.945055
67 SCO 0.744526 0.933333
68 NMX 0.742857 0.865979
69 2KQ 0.741259 0.977778
70 FAM 0.73913 0.913043
71 FCX 0.73913 0.903226
72 SCD 0.737589 0.933333
73 4CA 0.736111 0.923913
74 MCD 0.735714 0.955556
75 CA6 0.735714 0.887755
76 WCA 0.72973 0.934783
77 4KX 0.724832 0.924731
78 CCQ 0.721088 0.935484
79 CIC 0.721088 0.934066
80 0FQ 0.716216 0.934066
81 4CO 0.716216 0.923913
82 DAK 0.715232 0.924731
83 UCA 0.7125 0.977778
84 01A 0.711409 0.894737
85 HFQ 0.708609 0.913979
86 1CV 0.706667 0.955556
87 CA8 0.705479 0.868687
88 YE1 0.703448 0.923077
89 1HA 0.703226 0.934783
90 NHQ 0.701299 0.944444
91 S0N 0.697987 0.913043
92 F8G 0.694268 0.93617
93 01K 0.687898 0.955556
94 7L1 0.683099 0.988764
95 CA3 0.675 0.934066
96 COT 0.672956 0.934066
97 CA5 0.664634 0.894737
98 CO7 0.657718 0.955556
99 93P 0.650602 0.923913
100 93M 0.641176 0.923913
101 COD 0.624114 0.94382
102 5TW 0.605556 0.93617
103 4BN 0.605556 0.93617
104 HMG 0.601266 0.923077
105 JBT 0.597826 0.916667
106 OXT 0.585635 0.93617
107 BSJ 0.548913 0.904255
108 ASP ASP ASP ILE CMC NH2 0.531073 0.913043
109 191 0.524691 0.887755
110 PAP 0.515385 0.775281
111 SFC 0.49711 0.956044
112 RFC 0.49711 0.956044
113 ACE SER ASP ALY THR NH2 COA 0.481865 0.913043
114 PPS 0.481481 0.721649
115 A3P 0.469231 0.764045
116 1ZZ 0.468531 0.866667
117 0WD 0.467949 0.755319
118 OMR 0.45098 0.877778
119 S2N 0.443662 0.688889
120 PTJ 0.428571 0.833333
121 PUA 0.426829 0.784946
122 MYR AMP 0.425676 0.846154
123 3AM 0.423077 0.752809
124 MDE 0.419689 0.978022
125 A22 0.416667 0.777778
126 NA7 0.414966 0.820225
127 5SV 0.413793 0.853933
128 YLB 0.411392 0.888889
129 PAJ 0.410959 0.844444
130 ATR 0.407143 0.764045
131 WAQ 0.402685 0.822222
132 YLP 0.401274 0.888889
133 A2D 0.4 0.766667
134 A2R 0.4 0.777778
135 3OD 0.4 0.788889
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: 146
This union binding pocket(no: 1) in the query (biounit: 5duf.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 3KP6 SAL None
3 5UGW GSH None
4 2VWA PTY None
5 1UO5 PIH None
6 5TVI O8N None
7 1UO4 PIH None
8 4ZGM 32M None
9 6BR8 PGV None
10 4I67 G G G RPC None
11 4WG0 CHD None
12 3G2Y GF4 1.14068
13 6CAY ERG 1.18343
14 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 1.52091
15 6BR9 PGV 1.52091
16 5C1M OLC 1.6
17 3X01 AMP 1.90114
18 5ZRR 9J3 1.90114
19 1A8S PPI 1.90114
20 3SQP 3J8 1.90114
21 4UCC ZKW 1.90114
22 4L8F MTX 1.90114
23 4LSJ LSJ 1.93798
24 4WGF HX2 1.95122
25 3GF2 SAL 2.05479
26 1Q1Y BB2 2.09424
27 4G9E C4L 2.28137
28 4Q86 AMP 2.28137
29 1RV1 IMZ 2.35294
30 3TL1 JRO 2.51572
31 2GWH PCI 2.6616
32 5AZC PGT 2.6616
33 2Q8G AZX 2.6616
34 5W7B MYR 2.6616
35 5OLK DTP 2.6616
36 1Q7E MET 2.6616
37 5X3R 7Y3 2.92683
38 3KO0 TFP 2.9703
39 2WOR 2AN 3
40 6AYI C3G 3.01508
41 4F06 PHB 3.04183
42 2HHP FLC 3.04183
43 5OSW DIU 3.04183
44 5V3Y 5V8 3.04183
45 2WBV SIA 3.1746
46 2GBB CIT 3.20513
47 3G5K BB2 3.27869
48 5N26 CPT 3.2967
49 5CX6 CDP 3.42205
50 3O01 DXC 3.42205
51 3T03 3T0 3.42205
52 2XZ9 PYR 3.42205
53 5LX9 OLB 3.42205
54 2BHW NEX 3.44828
55 5M37 9SZ 3.47826
56 5M36 9SZ 3.49345
57 3M6P BB2 3.62694
58 5A4W QCT 3.77358
59 1R6N 434 3.79147
60 3AI3 SOE 3.80228
61 4Q0A 4OA 3.97351
62 3W54 RNB 4.18251
63 3ROE THM 4.18251
64 1TV5 N8E 4.18251
65 5V4R MGT 4.32099
66 1MID LAP 4.3956
67 2F2G HMH 4.52489
68 5C9J DAO 4.56274
69 5Z49 RUB 4.60251
70 3EWK FAD 4.84582
71 4MYD 164 5.15873
72 4K10 NI9 5.32319
73 2OKL BB2 5.40541
74 1C9K 5GP 5.55556
75 2BCG GER 5.70342
76 4G86 BNT 5.70342
77 1ZED PNP 5.70342
78 1ZPD CIT 5.70342
79 5MTE BB2 5.83942
80 5XJ7 87O 5.97015
81 5KAU RHQ 6.06061
82 4YSX E23 6.41026
83 5EY0 GTP 6.46388
84 1KYZ FER 6.46388
85 1A8U BEZ 6.46388
86 1WHT BZS 6.53595
87 2ZL4 ALA ALA ALA ALA 6.63265
88 4C2G ALA ALA ALA ALA 7.22433
89 4DR9 BB2 7.29167
90 1XQP 8HG 7.8125
91 2NV2 GLN 7.84314
92 5OCA 9QZ 7.93651
93 6CB2 OLC 7.98479
94 3NB0 G6P 7.98479
95 5KD8 TNR 7.98479
96 4RC8 STE 8.10811
97 1E4I NFG 8.36502
98 4RW3 PLM 8.36502
99 4OKD GLC GLC GLC 8.36502
100 1VCO GLN 8.36502
101 1NLU IVA PHI TYB 8.36502
102 4YH2 GSH 8.55856
103 5MWE TCE 8.57143
104 5CHR 4NC 8.75912
105 4TV1 36M 8.76494
106 1HBK MYR 8.98876
107 4F4S EFO 9.21053
108 4V1F BQ1 9.30233
109 4V3I ASP LEU THR ARG PRO 9.33852
110 4XCP PLM 9.41177
111 4RLT FSE 9.52381
112 4JUI EGR 9.88593
113 4MRP GSH 10.2662
114 4RYV ZEA 10.3226
115 5ZCO CHD 10.6383
116 5Z84 CHD 10.6383
117 5W97 CHD 10.6383
118 5ZCO PGV 10.6383
119 5ZCO PEK 10.6383
120 2DYR PGV 10.6383
121 5K53 STE 11.0687
122 1G27 BB1 11.3095
123 5OM2 DXT 11.4068
124 6BVM EBV 11.7871
125 6BVK EAV 11.7871
126 6D56 FVM 11.7871
127 5HCN DAO 11.8774
128 2JHP GUN 12.1673
129 4UYG 73B 13.3758
130 5IUY BOG 14.0684
131 2NP9 YE1 14.8289
132 2Y69 CHD 15
133 3I7V B4P 15.6716
134 1NU4 MLA 16.4948
135 4OGQ 7PH 20.5882
136 4OGQ 1O2 20.5882
137 1SG4 CO8 28.8462
138 2VSU ACO 30.4183
139 2VSS ACO 30.4183
140 4ZDC CO8 36.8821
141 1NZY BCA 37.2624
142 1JXZ BCA 37.2624
143 4IZC 1GZ 38.0228
144 4I4Z 2NE 42.5856
145 4I42 1HA 43.7262
146 5JBX COA 48.659
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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