Receptor
PDB id Resolution Class Description Source Keywords
5KBE 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN C WITH PHENOL ACINETOBACTER CALCOACETICUS TRANSCRIPTION AROMATIC SENSOR
Ref.: STRUCTURAL BASIS OF SELECTIVE AROMATIC POLLUTANT SE THE EFFECTOR BINDING DOMAIN OF MOPR, AN NTRC FAMILY TRANSCRIPTIONAL REGULATOR. ACS CHEM.BIOL. V. 11 2357 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:601;
B:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
IPH B:302;
A:602;
Valid;
Valid;
none;
none;
Kd = 0.46 uM
94.111 C6 H6 O c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KBE 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN C WITH PHENOL ACINETOBACTER CALCOACETICUS TRANSCRIPTION AROMATIC SENSOR
Ref.: STRUCTURAL BASIS OF SELECTIVE AROMATIC POLLUTANT SE THE EFFECTOR BINDING DOMAIN OF MOPR, AN NTRC FAMILY TRANSCRIPTIONAL REGULATOR. ACS CHEM.BIOL. V. 11 2357 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5KBE Kd = 0.46 uM IPH C6 H6 O c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5KBE Kd = 0.46 uM IPH C6 H6 O c1ccc(cc1)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 5FS0 Kd = 0.6 uM 5JC C6 H4 Cl2 O c1cc(c(cc1....
2 5FRY Kd = 4 uM ERH C8 H10 O Cc1cc(cc(c....
3 5KBE Kd = 0.46 uM IPH C6 H6 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IPH; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IPH 1 1
2 HQE 0.4375 0.769231
3 RCO 0.421053 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KBE; Ligand: IPH; Similar sites found: 80
This union binding pocket(no: 1) in the query (biounit: 5kbe.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SR7 MOF 0.02902 0.41258 0.436681
2 1QY1 PRZ 0.006395 0.43447 1.72414
3 4H6B 10X 0.01747 0.40054 2.05128
4 2B4G FMN 0.02062 0.41559 2.18341
5 4DHY S41 0.01976 0.41378 2.18341
6 4RC8 STE 0.01603 0.41551 2.25225
7 1OT6 HC4 0.01707 0.40104 2.4
8 3MVH WFE 0.02161 0.41708 2.62009
9 1ODM ASV 0.01917 0.41448 2.62009
10 3IX8 TX3 0.03799 0.40017 2.89017
11 1OVD FMN 0.03071 0.41654 3.05677
12 1OVD ORO 0.03071 0.41654 3.05677
13 5N87 N66 0.03071 0.41452 3.05677
14 5LVP ATP 0.009308 0.41417 3.05677
15 5L7G 6QE 0.01962 0.41095 3.05677
16 2RIO ADP 0.01826 0.40377 3.05677
17 1Q3Q ANP 0.03794 0.4015 3.05677
18 4M0F 1YK 0.04749 0.40099 3.05677
19 4OCJ NDG 0.02635 0.42018 3.49345
20 2ZUV NDG 0.007816 0.41021 3.49345
21 2X6T NAP 0.03164 0.40941 3.49345
22 4RQL SNE 0.009894 0.40794 3.49345
23 4PVR ASP 0.0172 0.40702 3.49345
24 3S2Y FMN 0.01781 0.4081 3.51759
25 4EMV 0R9 0.01847 0.40728 3.53982
26 5IH9 6BF 0.0203 0.42429 3.93013
27 5TO8 7FM 0.04737 0.40711 3.93013
28 4FL3 ANP 0.02492 0.40397 3.93013
29 4YZC STU 0.02877 0.41709 4.36681
30 4H3Q ANP 0.01875 0.41197 4.36681
31 3OIX FMN 0.03119 0.40192 4.36681
32 4RPO T6C 0.02985 0.40706 4.4843
33 1I7A PHE 0.005089 0.41708 4.5045
34 5FBN 5WF 0.01042 0.43883 4.80349
35 4JN6 OXL 0.005219 0.40906 4.80349
36 2PT9 S4M 0.02989 0.4057 4.80349
37 4K3H 1OM 0.02678 0.4007 5.08475
38 1LRI CLR 0.02429 0.40763 5.10204
39 4WB6 ATP 0.01081 0.42898 5.24017
40 5W4W 9WG 0.03543 0.40675 5.24017
41 3RGA LSB 0.01181 0.41334 5.65371
42 4N1T 2GD 0.03135 0.41189 5.66038
43 4YZN 4K5 0.01341 0.41953 5.67686
44 3MAX LLX 0.03395 0.4014 5.67686
45 4B1L FRU 0.01178 0.40089 6.06061
46 5MW8 ATP 0.03056 0.40091 6.11354
47 5JZJ AN2 0.008987 0.42134 6.9869
48 2PYW ADP 0.0244 0.4028 6.9869
49 1SR9 KIV 0.01291 0.4012 6.9869
50 3ZL8 ADP 0.02726 0.40031 6.9869
51 3LXK MI1 0.02807 0.40847 7.03364
52 5UR1 YY9 0.0221 0.41777 7.42358
53 3RI1 3RH 0.02172 0.4157 7.42358
54 2WOE AR6 0.02024 0.40865 7.42358
55 1O5O U5P 0.00857 0.41596 7.69231
56 5LI1 ANP 0.007989 0.42949 7.86026
57 4FG8 ATP 0.0115 0.41961 8.29694
58 4WNK 453 0.02158 0.41711 8.29694
59 5UKL SIX 0.02699 0.40939 8.73362
60 4IGH FMN 0.01894 0.44742 9.60699
61 4IGH ORO 0.01894 0.44742 9.60699
62 4IGH 1EA 0.01894 0.44742 9.60699
63 5A6N U7E 0.006782 0.4295 9.60699
64 5M06 ADP 0.01315 0.40889 9.60699
65 4F9C 0SX 0.01999 0.40178 9.72222
66 3KC1 2T6 0.01269 0.41562 10.0437
67 2QCS ANP 0.01703 0.41861 10.4803
68 3SLS ANP 0.01547 0.41469 10.4803
69 3UDZ ADP 0.02011 0.40539 10.4803
70 3TXO 07U 0.01836 0.40161 10.4803
71 3VPB ADP 0.02608 0.40745 10.7143
72 2Z7R STU 0.004037 0.44474 11.3537
73 1ZHX HC3 0.007517 0.43725 11.7904
74 3B1M KRC 0.02843 0.40099 11.7904
75 2JLD AG1 0.02909 0.41017 13.5371
76 3F7Z 34O 0.01853 0.40538 13.5371
77 4N70 2HX 0.03207 0.4234 15.2838
78 2D5Z L35 0.0136 0.46142 15.7534
79 5EYK 5U5 0.01552 0.42072 17.0306
80 4C2W ANP 0.01606 0.40005 17.0306
Pocket No.: 2; Query (leader) PDB : 5KBE; Ligand: IPH; 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: 5kbe.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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