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Receptor
PDB id Resolution Class Description Source Keywords
3ANP 1.95 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS FADR, A TETR FAMIL TRANSCRIPTIONAL REPRESSOR, IN COMPLEX WITH LAUROYL-COA. THERMUS THERMOPHILUS ALL ALPHA PROTEIN TRANSCRIPTIONAL REPRESSOR DNA ACYL-COATRANSCRIPTION
Ref.: TETR-FAMILY TRANSCRIPTIONAL REPRESSOR THERMUS THERM FADR CONTROLS FATTY ACID DEGRADATION. MICROBIOLOGY V. 157 1589 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAO D:1003;
Valid;
none;
submit data
200.318 C12 H24 O2 CCCCC...
DCC A:1001;
A:1002;
D:1000;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
949.837 C33 H58 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ANP 1.95 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS FADR, A TETR FAMIL TRANSCRIPTIONAL REPRESSOR, IN COMPLEX WITH LAUROYL-COA. THERMUS THERMOPHILUS ALL ALPHA PROTEIN TRANSCRIPTIONAL REPRESSOR DNA ACYL-COATRANSCRIPTION
Ref.: TETR-FAMILY TRANSCRIPTIONAL REPRESSOR THERMUS THERM FADR CONTROLS FATTY ACID DEGRADATION. MICROBIOLOGY V. 157 1589 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 3ANG - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
2 3ANP - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3ANG - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
2 3ANP - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3ANG - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
2 3ANP - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAO; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 T25 0.403846 0.677419
Ligand no: 2; Ligand: DCC; 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 : 3ANP; Ligand: DCC; Similar sites found with APoc: 85
This union binding pocket(no: 1) in the query (biounit: 3anp.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1HBK MYR None
2 2CB8 MYA None
3 4UMJ BFQ 0.980392
4 2HZL PYR 1.96078
5 4V1F BQ1 2.32558
6 4LY9 S6P 2.45098
7 4LY9 1YY 2.45098
8 4WGF HX2 2.45098
9 4Q0A 4OA 2.45098
10 5LGA 6VH 2.45098
11 5E7V M7E 2.45098
12 5V4R MGT 2.46914
13 6CED EYA 2.80374
14 1TV5 N8E 2.94118
15 5Z54 0HZ 2.94118
16 3B6C SDN 2.94118
17 3KYQ DPV 3.01508
18 5LX6 78P 3.66492
19 3E85 BSU 3.79747
20 5IUY BOG 3.92157
21 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.92157
22 2V95 HCY 3.92157
23 5LXB 7A9 3.92157
24 1M2Z BOG 4.41176
25 4LSJ LSJ 4.41176
26 2HHP FLC 4.41176
27 6BR8 6OU 4.41176
28 1GJW GLC 4.41176
29 4JMU 1ML 4.46429
30 5XJ7 87O 4.47761
31 2BHW NEX 4.90196
32 3ETG GWD 4.90196
33 2BCG GER 5.39216
34 4ZVV NAD 5.39216
35 4ZVV GN0 5.39216
36 5I8F ML1 5.45455
37 1DTL BEP 5.59006
38 5OCA 9QZ 5.88235
39 5LX9 OLB 5.88235
40 5VRH OLB 5.88235
41 3TDC 0EU 5.88235
42 3WXL ADP 5.88235
43 1NF8 BOG 6.37255
44 4G86 BNT 6.37255
45 6FYJ MYR 6.37255
46 4RYV ZEA 6.45161
47 2V5E SCR 6.5
48 5XQL C2E 6.86275
49 5A1S FLC 7.35294
50 4DE3 DN8 7.35294
51 4UCC ZKW 7.35294
52 5V3Y 5V8 7.35294
53 6CB2 OLC 7.35294
54 3E70 GDP 7.35294
55 2D5X L35 7.53425
56 5CX6 CDP 7.84314
57 5OSW DIU 7.84314
58 1XQP 8HG 8.33333
59 3VRV YSD 8.33333
60 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 8.33333
61 5XPL 8C9 8.33333
62 1I0B PEL 8.82353
63 1SJD NPG 9.31373
64 4URX FK1 10.2703
65 6A5Y 9CR 10.7843
66 6BR9 6OU 10.7843
67 1U3R 338 10.7843
68 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 10.8787
69 2WOR 2AN 11
70 1XVB 3BR 11.1765
71 3RV5 DXC 11.236
72 6BVM EBV 11.3772
73 6BVK EAV 11.3772
74 6D5L FW7 11.3772
75 6D5H FV7 11.3772
76 1T0S BML 13.2353
77 5LWY OLB 15.8879
78 4OGQ 7PH 16.1765
79 4OGQ UMQ 16.1765
80 3G9E RO7 16.6667
81 2XN5 FUN 21.5686
82 5W97 CHD 27.0588
83 5ZCO CHD 27.0588
84 5Z84 CHD 27.0588
85 2Y69 CHD 30
Pocket No.: 2; Query (leader) PDB : 3ANP; Ligand: DCC; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 3anp.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5DCH 1YO None
2 4FLP JQ1 None
3 3KPE TM3 None
4 3FAL REA 1.47059
5 6DIO CIT 1.47059
6 1TV5 A26 2.94118
7 1FX8 BOG 3.43137
8 6ACS CIT 3.43137
9 4FK7 P34 3.43137
10 6EK3 OUL 3.92157
11 3RMK BML 3.92157
12 4K10 NI9 4.41176
13 4JZB P2H 4.41176
14 3ZQE DXC 4.41176
15 4IA6 EIC 4.41176
16 3UG4 AHR 4.41176
17 1KNY KAN 4.90196
18 2QCX PF1 4.90196
19 3VV1 GAL FUC 5
20 5OM2 DXT 5.88235
21 3GUZ PAF 6.25
22 1O6U PLM 6.37255
23 6D3U 83Y BDP 83Y GCD 6.37255
24 2YFB SIN 6.86275
25 4MRP GSH 6.86275
26 3HYW DCQ 7.35294
27 5NM7 GLY 7.84314
28 4N14 WR7 7.84314
29 4O4Z N2O 9.09091
30 5M37 9SZ 9.31373
31 4J24 EST 10.7843
32 4J26 EST 10.7843
33 4TV1 36M 10.7843
34 5DX3 EST 10.7843
35 2I6U NVA 13.2353
36 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 20.5882
Pocket No.: 3; Query (leader) PDB : 3ANP; Ligand: DAO; Similar sites found with APoc: 80
This union binding pocket(no: 3) in the query (biounit: 3anp.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1HBK MYR None
2 2CB8 MYA None
3 2ALG DAO None
4 5DCH 1YO None
5 3FAL REA 1.47059
6 2HZL PYR 1.96078
7 4V1F BQ1 2.32558
8 5O2N FLC 2.45098
9 4Q0A 4OA 2.45098
10 4LY9 1YY 2.45098
11 4LY9 S6P 2.45098
12 5LGA 6VH 2.45098
13 5V4R MGT 2.46914
14 6CED EYA 2.80374
15 3LJU IP9 2.94118
16 1TV5 N8E 2.94118
17 3B6C SDN 2.94118
18 5OLK DTP 2.94118
19 3KYQ DPV 3.01508
20 4FK7 P34 3.43137
21 1IZO PAM 3.43137
22 5LX6 78P 3.66492
23 5IUY BOG 3.92157
24 3SQP 3J8 3.92157
25 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.92157
26 6EK3 OUL 3.92157
27 3WUR O4B 4.09357
28 4LSJ LSJ 4.41176
29 1M2Z BOG 4.41176
30 2HHP FLC 4.41176
31 6BR8 6OU 4.41176
32 6FK6 DOK 4.41176
33 4IA6 EIC 4.41176
34 4JMU 1ML 4.46429
35 5XJ7 87O 4.47761
36 2BHW NEX 4.90196
37 5U5G 7VD 4.90196
38 2BCG GER 5.39216
39 1Q7E MET 5.39216
40 1DTL BEP 5.59006
41 5OCA 9QZ 5.88235
42 5LX9 OLB 5.88235
43 3TDC 0EU 5.88235
44 5VRH OLB 5.88235
45 3WXL ADP 5.88235
46 3GUZ PAF 6.25
47 1NF8 BOG 6.37255
48 4G86 BNT 6.37255
49 4RW3 SHV 6.37255
50 4RYV ZEA 6.45161
51 2V5E SCR 6.5
52 5XQL C2E 6.86275
53 4MRP GSH 6.86275
54 1XMY ROL 6.86275
55 4DE3 DN8 7.35294
56 5V3Y 5V8 7.35294
57 4UCC ZKW 7.35294
58 3HYW DCQ 7.35294
59 2D5X L35 7.53425
60 5CX6 CDP 7.84314
61 4LHD GLY 7.84314
62 5OSW DIU 7.84314
63 1XQP 8HG 8.33333
64 3VRV YSD 8.33333
65 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 8.33333
66 1I0B PEL 8.82353
67 1SJD NPG 9.31373
68 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 10.8787
69 2WOR 2AN 11
70 1XVB 3BR 11.1765
71 3RV5 DXC 11.236
72 1T0S BML 13.2353
73 5LWY OLB 15.8879
74 4OGQ UMQ 16.1765
75 4OGQ 7PH 16.1765
76 1RDT L79 16.1765
77 3G9E RO7 16.6667
78 2XN5 FUN 21.5686
79 5W97 CHD 27.0588
80 5ZCO CHD 27.0588
Pocket No.: 4; Query (leader) PDB : 3ANP; Ligand: DCC; Similar sites found with APoc: 26
This union binding pocket(no: 4) in the query (biounit: 3anp.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5ET3 60C None
2 1RV1 IMZ None
3 4A7W GTP None
4 2GWH PCI 2.45098
5 6FBA D48 2.94118
6 2ATJ BHO 2.94118
7 5E58 CPZ 2.94118
8 2HFU MEV 3.43137
9 3LXI CAM 3.92157
10 2CIX CEJ 3.92157
11 1FDJ 13P 4.41176
12 5C9J DAO 4.90196
13 1Q7E MET 5.39216
14 5VRH OLC 5.88235
15 4MC3 28U 9.80392
16 3NB0 G6P 10.2941
17 4MG9 27K 10.7843
18 6D5J FV4 11.3772
19 6D56 FVM 11.3772
20 6D5M FW4 11.3772
21 6BVJ EAS 11.3772
22 6BVL EBY 11.3772
23 6BVI EC4 11.3772
24 6D5E FVG 11.3772
25 1YYE 196 17.1569
26 3W68 4PT 17.6471
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