Receptor
PDB id Resolution Class Description Source Keywords
3P9T 2.02 Å NON-ENZYME: TRANSCRIPT_TRANSLATE SMET-TRICLOSAN COMPLEX STENOTROPHOMONAS MALTOPHILIA TRANSCRIPTION REPRESSOR ANTIBACTERIAL ANTIFUNGAL TRANSCRIANTIBIOTIC COMPLEX
Ref.: THE BINDING OF TRICLOSAN TO SMET, THE REPRESSOR OF MULTIDRUG EFFLUX PUMP SMEDEF, INDUCES ANTIBIOTIC RE IN STENOTROPHOMONAS MALTOPHILIA. PLOS PATHOG. V. 7 02103 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:220;
B:220;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
TCL A:221;
A:222;
Valid;
Valid;
none;
none;
Kd = 0.63 uM
289.542 C12 H7 Cl3 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3P9T 2.02 Å NON-ENZYME: TRANSCRIPT_TRANSLATE SMET-TRICLOSAN COMPLEX STENOTROPHOMONAS MALTOPHILIA TRANSCRIPTION REPRESSOR ANTIBACTERIAL ANTIFUNGAL TRANSCRIANTIBIOTIC COMPLEX
Ref.: THE BINDING OF TRICLOSAN TO SMET, THE REPRESSOR OF MULTIDRUG EFFLUX PUMP SMEDEF, INDUCES ANTIBIOTIC RE IN STENOTROPHOMONAS MALTOPHILIA. PLOS PATHOG. V. 7 02103 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 3P9T Kd = 0.63 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 3P9T Kd = 0.63 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 3P9T Kd = 0.63 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TCL; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 TCL 1 1
2 FT3 0.666667 0.758621
3 FT2 0.652174 0.88
4 FT1 0.652174 0.916667
5 FB4 0.555556 0.709677
6 JPM 0.555556 0.88
7 JPJ 0.545455 0.88
8 JPA 0.535714 0.88
9 JPL 0.526316 0.758621
10 8PC 0.517241 0.6875
11 DCN 0.511111 1
12 JPN 0.508475 0.846154
13 CH8 0.489362 1
14 J47 0.454545 0.814815
15 43F 0.418182 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3P9T; Ligand: TCL; Similar sites found: 104
This union binding pocket(no: 1) in the query (biounit: 3p9t.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5L7G 6QE 0.005735 0.42897 None
2 2Q2Y MKR 0.01611 0.42437 None
3 2Q2Y ADP 0.01682 0.42437 None
4 5D59 78M 0.02803 0.41634 None
5 1ZEI CRS 0.004065 0.40924 None
6 3D78 NBB 0.03179 0.40597 None
7 2A3I C0R 0.02006 0.4006 None
8 2AX9 BHM 0.002559 0.46793 1.82648
9 1SR7 MOF 0.008813 0.43117 1.82648
10 2Q1H AS4 0.007053 0.41921 1.82648
11 3V49 PK0 0.0175 0.40815 1.82648
12 1M13 HYF 0.01104 0.4262 2.28311
13 2Q8H TF4 0.01207 0.42392 2.28311
14 3ET1 ET1 0.005906 0.42095 2.28311
15 3RI1 3RH 0.01158 0.41854 2.28311
16 3KDU NKS 0.03393 0.41515 2.28311
17 5KOR GDP 0.01708 0.40236 2.28311
18 4OIV XX9 0.04576 0.40155 2.28311
19 4OMJ 2TX 0.03437 0.40098 2.28311
20 3LSJ COA PLM 0.001926 0.45566 2.73973
21 3LSJ PLM COA 0.005934 0.43591 2.73973
22 3S7O LBV 0.02831 0.40531 2.73973
23 2EVL GAL SPH EIC 0.02016 0.43031 2.87081
24 5U9J GER 0.01135 0.40294 2.95858
25 5CSD ACD 0.0232 0.41411 3.14465
26 3OJI PYV 0.01856 0.40059 3.1746
27 2Z9I GLY ALA THR VAL 0.003517 0.4419 3.19635
28 2NUN ADP 0.003128 0.4298 3.19635
29 5C2H 4XU 0.02879 0.40606 3.19635
30 4RC8 STE 0.02209 0.40012 3.19635
31 3S0E EOL 0.001112 0.45102 3.36134
32 2D5Z L35 0.02566 0.43736 3.42466
33 4NES UDP 0.004498 0.42664 3.65297
34 4ZW9 BGC 0.005368 0.42295 3.65297
35 4ZW9 GLC 0.005368 0.42295 3.65297
36 4TWP AXI 0.03082 0.41416 3.65297
37 1NHZ 486 0.01618 0.40682 3.65297
38 4QWT ACD 0.02109 0.40552 3.65297
39 5TO8 7FM 0.006054 0.44641 4.10959
40 5MW4 5JU 0.01038 0.43725 4.10959
41 2PX6 DH9 0.006094 0.41822 4.10959
42 5JO1 6LM 0.01473 0.40549 4.10959
43 4OIC A8S 0.0118 0.40451 4.10959
44 3WFD AXO 0.01341 0.40058 4.10959
45 3JRS A8S 0.01249 0.40332 4.32692
46 3TL1 JRO 0.01482 0.40178 4.40252
47 2I0G I0G 0.01676 0.43311 4.56621
48 4P6X HCY 0.00625 0.42362 4.56621
49 4LSJ LSJ 0.007174 0.42249 4.56621
50 3BQD DAY 0.0117 0.4121 4.56621
51 1N20 3AG 0.01697 0.40578 4.56621
52 4CQE CQE 0.03645 0.40488 4.56621
53 4UHL VFV 0.03188 0.40486 4.56621
54 3QCP FAD 0.02189 0.40471 4.56621
55 2YJD YJD 0.01172 0.40464 4.56621
56 1XSE NDP 0.04997 0.40128 4.56621
57 4XDA ADP 0.04027 0.40063 4.56621
58 5BYZ 4WE 0.00776 0.43271 5.02283
59 1XON PIL 0.01087 0.4227 5.02283
60 1MGP PLM 0.01234 0.41716 5.02283
61 1VPV PLM 0.015 0.41432 5.02283
62 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.04108 0.40403 5.02283
63 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.01966 0.41342 5.05051
64 3RF4 FUN 0.01272 0.40508 5.17241
65 2OBD 2OB 0.03026 0.40811 5.47945
66 3FUR Z12 0.04383 0.40762 5.47945
67 3R1V AZB 0.02368 0.40014 5.51181
68 3RDE OYP 0.01885 0.40193 5.93607
69 2AIB ERG 0.02618 0.4008 6.12245
70 4MNS 2AX 0.03004 0.41799 6.28931
71 1OLM VTQ 0.01466 0.41482 6.39269
72 5B4B LP5 0.03255 0.40105 6.39269
73 5EYP GDP 0.02788 0.40205 6.50888
74 4OKZ 3E9 0.003659 0.43854 6.84932
75 3P2H MTA 0.01047 0.41265 6.96517
76 2Z7I 742 0.02265 0.43602 7.30594
77 1YKD CMP 0.004946 0.42465 7.30594
78 3SXF BK5 0.01971 0.41563 7.30594
79 5LGA 6VH 0.02444 0.4119 7.30594
80 4TV1 36M 0.004361 0.40507 7.30594
81 4MG7 27H 0.01327 0.40403 7.30594
82 4XRZ SI6 0.004353 0.43309 8.21918
83 4ORM FMN 0.02885 0.42845 8.21918
84 4ORM 2V6 0.02885 0.42845 8.21918
85 4ORM ORO 0.02885 0.42845 8.21918
86 2E5V FAD 0.04939 0.40404 8.21918
87 3KO0 TFP 0.01248 0.4001 8.91089
88 4H07 IPH 0.003249 0.45045 9.09091
89 5NTW 98N 0.01744 0.41488 9.13242
90 5ECP ATP 0.02837 0.41342 9.13242
91 4ZOM 4Q3 0.0329 0.40817 9.13242
92 5JFS 6K0 0.01134 0.43329 10.5023
93 1UOU CMU 0.01086 0.40412 11.8721
94 3BJC WAN 0.004306 0.40406 12.7854
95 3ETG GWD 0.01067 0.4066 14.1553
96 3KXC PLM 0.01186 0.41657 14.9485
97 3AQT RCO 0.004566 0.43239 15.0685
98 5UKL SIX 0.01449 0.41507 15.5251
99 2AE2 PTO 0.03641 0.4086 16.4384
100 2AE2 NAP 0.03641 0.4086 16.4384
101 5N8V KZZ 0.007881 0.40003 17.3913
102 2DYR PGV 0.04216 0.40157 32.8767
103 3RET SAL 0.0003883 0.47264 38.6139
104 3RET PYR 0.0003883 0.47264 38.6139
Pocket No.: 2; Query (leader) PDB : 3P9T; Ligand: TCL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3p9t.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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