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 257 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 222 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 185 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: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Ligand no: 2; Ligand: DCC; 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 : 3ANP; Ligand: DCC; 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: 3anp.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3ANP; Ligand: DCC; Similar sites found: 46
This union binding pocket(no: 2) in the query (biounit: 3anp.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CB8 MYA 0.02265 0.41817 None
2 5DCH 1YO 0.03676 0.4066 None
3 4FLP JQ1 0.04336 0.40313 None
4 3FAL REA 0.005243 0.43 1.47059
5 4Q0A 4OA 0.009544 0.40704 2.45098
6 5V4R MGT 0.01327 0.43403 2.46914
7 1TV5 N8E 0.01927 0.42355 2.94118
8 3B6C SDN 0.02735 0.41037 2.94118
9 1TV5 A26 0.02614 0.40347 2.94118
10 3KYQ DPV 0.009273 0.43529 3.01508
11 4FK7 P34 0.04892 0.40608 3.43137
12 2V95 HCY 0.02889 0.41153 3.92157
13 1M2Z BOG 0.002907 0.48898 4.41176
14 3ZQE DXC 0.02493 0.41528 4.41176
15 4JZB P2H 0.01533 0.4113 4.41176
16 1VPD TLA 0.04524 0.40629 4.41176
17 4IA6 EIC 0.03986 0.40305 4.41176
18 4JMU 1ML 0.04139 0.40073 4.46429
19 2QCX PF1 0.0286 0.41183 4.90196
20 3VV1 GAL FUC 0.03528 0.40261 5
21 5OCA 9QZ 0.000434 0.51975 5.88235
22 3TDC 0EU 0.02284 0.44244 5.88235
23 5VRH OLB 0.01555 0.42623 5.88235
24 3WXL ADP 0.01997 0.40316 5.88235
25 3GUZ PAF 0.02705 0.4094 6.25
26 1NF8 BOG 0.01141 0.44165 6.37255
27 1O6U PLM 0.009308 0.41805 6.37255
28 2YFB SIN 0.0006277 0.47194 6.86275
29 4MRP GSH 0.01056 0.44067 6.86275
30 5V3Y 5V8 0.01078 0.42287 7.35294
31 4UCC ZKW 0.04459 0.41399 7.35294
32 5CX6 CDP 0.01621 0.42581 7.84314
33 4N14 WR7 0.01653 0.41121 7.84314
34 1I0B PEL 0.01281 0.42849 8.82353
35 4URX FK1 0.02767 0.42461 10.2703
36 4J24 EST 0.01983 0.40579 10.7843
37 4J26 EST 0.02118 0.40438 10.7843
38 5DXG EST 0.0237 0.40196 10.7843
39 4TV1 36M 0.04056 0.4012 10.7843
40 5DX3 EST 0.02485 0.40095 10.7843
41 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.001319 0.48769 10.8787
42 2WOR 2AN 0.0008946 0.49413 11
43 3RV5 DXC 0.003663 0.44743 11.236
44 5LWY OLB 0.01498 0.40813 15.8879
45 2XN5 FUN 0.01465 0.41617 21.5686
46 2Y69 CHD 0.04484 0.40199 30
Pocket No.: 3; Query (leader) PDB : 3ANP; Ligand: DAO; Similar sites found: 39
This union binding pocket(no: 3) in the query (biounit: 3anp.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CB8 MYA 0.02329 0.41337 None
2 5DCH 1YO 0.04078 0.40027 None
3 3FAL REA 0.00405 0.43084 1.47059
4 4Q0A 4OA 0.006616 0.4098 2.45098
5 5V4R MGT 0.006202 0.45094 2.46914
6 3LJU IP9 0.02548 0.41109 2.94118
7 1TV5 N8E 0.03899 0.40502 2.94118
8 3B6C SDN 0.03053 0.40384 2.94118
9 3KYQ DPV 0.005803 0.44161 3.01508
10 4FK7 P34 0.04298 0.40645 3.43137
11 1IZO PAM 0.03017 0.40009 3.43137
12 5LX6 78P 0.03402 0.40136 3.66492
13 3SQP 3J8 0.02347 0.41029 3.92157
14 3WUR O4B 0.02697 0.40481 4.09357
15 1M2Z BOG 0.002768 0.48402 4.41176
16 2HHP FLC 0.016 0.46385 4.41176
17 1VPD TLA 0.03277 0.40953 4.41176
18 4IA6 EIC 0.03663 0.40017 4.41176
19 4JMU 1ML 0.01775 0.41623 4.46429
20 5OCA 9QZ 0.000283 0.5383 5.88235
21 3TDC 0EU 0.0183 0.45121 5.88235
22 5VRH OLB 0.007007 0.4404 5.88235
23 3WXL ADP 0.01365 0.41127 5.88235
24 3GUZ PAF 0.03037 0.40144 6.25
25 1NF8 BOG 0.01034 0.43956 6.37255
26 4RW3 SHV 0.03575 0.4193 6.37255
27 2V5E SCR 0.0304 0.40583 6.5
28 4MRP GSH 0.01754 0.41382 6.86275
29 1XMY ROL 0.02774 0.40196 6.86275
30 5V3Y 5V8 0.007713 0.42584 7.35294
31 4UCC ZKW 0.03341 0.42337 7.35294
32 5CX6 CDP 0.01162 0.42965 7.84314
33 1I0B PEL 0.007267 0.43844 8.82353
34 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.003096 0.46117 10.8787
35 2WOR 2AN 0.0008633 0.49054 11
36 3RV5 DXC 0.001816 0.50861 11.236
37 5LWY OLB 0.01165 0.40914 15.8879
38 1RDT L79 0.006409 0.40709 16.1765
39 2XN5 FUN 0.0184 0.40707 21.5686
Pocket No.: 4; Query (leader) PDB : 3ANP; Ligand: DCC; Similar sites found: 10
This union binding pocket(no: 4) in the query (biounit: 3anp.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ATJ BHO 0.02022 0.41348 2.94118
2 2HFU MEV 0.0205 0.41287 3.43137
3 5LX6 78P 0.03204 0.40131 3.66492
4 3LXI CAM 0.01929 0.41416 3.92157
5 2CIX CEJ 0.02286 0.40366 3.92157
6 2HHP FLC 0.01497 0.4658 4.41176
7 1GJW GLC 0.02693 0.41211 4.41176
8 4MC3 28U 0.02509 0.40689 9.80392
9 4MG9 27K 0.0324 0.40105 10.7843
10 3W68 4PT 0.04981 0.40081 17.6471
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