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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...
View in 3D viewer
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 1443 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 1205 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 209 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: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IPH 1 1
2 HQE 0.4375 0.769231
3 RCO 0.421053 0.666667
4 HX8 0.407407 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 with APoc: 196
This union binding pocket(no: 1) in the query (biounit: 5kbe.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1SR7 MOF 0.436681
2 1QG6 NAD 0.873362
3 4R57 ACO 1.13636
4 2J5B TYE 1.31004
5 1QY1 PRZ 1.72414
6 2EVL GAL SPH EIC 1.91388
7 4H6B 10X 2.05128
8 4DHY S41 2.18341
9 4ER2 IVA VAL VAL STA ALA STA 2.18341
10 3OZ2 FAD 2.18341
11 1PZO CBT 2.18341
12 5XFV FMN 2.18341
13 4EUU BX7 2.18341
14 4EWH T77 2.18341
15 4RC8 STE 2.25225
16 1OT6 HC4 2.4
17 4BFM ANP 2.62009
18 1MZV AMP 2.62009
19 1ODM ASV 2.62009
20 1J0D 5PA 2.62009
21 1TPY 16A 2.62009
22 3PLS ANP 2.62009
23 3WW2 SF6 2.62009
24 2ATJ BHO 2.62009
25 6AMI TRP 2.62009
26 4B1V LAB 2.62009
27 1NWW HPN 2.68456
28 2IXC TRH 2.9703
29 1OLM VTQ 3.05677
30 1OVD ORO 3.05677
31 1OVD FMN 3.05677
32 2A3I C0R 3.05677
33 5N87 N66 3.05677
34 5LVP ATP 3.05677
35 5L7G 6QE 3.05677
36 5HCV 60R 3.05677
37 4UDB CV7 3.05677
38 2RIO ADP 3.05677
39 1Q3Q ANP 3.05677
40 2WA4 069 3.05677
41 4LOC OXM 3.05677
42 2OMN IPH 3.22581
43 3QP8 HL0 3.26087
44 4B98 PXG 3.49345
45 4WB7 ATP 3.49345
46 5X7Q ACR 3.49345
47 4OCJ NDG 3.49345
48 5AE9 OKO 3.49345
49 2ZUV NDG 3.49345
50 2X6T NAP 3.49345
51 4UAL 3FV 3.49345
52 4RQL SNE 3.49345
53 6EZ6 C5Z 3.49345
54 4PVR ASP 3.49345
55 1GSA ADP 3.49345
56 3L4S 3PG 3.49345
57 3L4S NAD 3.49345
58 3S2Y FMN 3.51759
59 4EMV 0R9 3.53982
60 1Y0G 8PP 3.66492
61 1NVM OXL 3.93013
62 5IH9 6BF 3.93013
63 4KVL PLM 3.93013
64 3RUV ANP 3.93013
65 1XJD STU 3.93013
66 4QCK ASD 3.93013
67 1GQ2 NAP 3.93013
68 5K53 STE 3.93013
69 5TO8 7FM 3.93013
70 3PF7 MLA 3.93013
71 3V8S 0HD 3.93013
72 4FL3 ANP 3.93013
73 3ORK AGS 4.36681
74 3BZ3 YAM 4.36681
75 4OCV ANP 4.36681
76 4YZC STU 4.36681
77 1MH5 HAL 4.36681
78 1Y9Q MED 4.36681
79 4H3Q ANP 4.36681
80 3OIX FMN 4.36681
81 1GT4 UNA 4.40252
82 4RPO T6C 4.4843
83 1I7A PHE 4.5045
84 6AYI C3G 4.52261
85 6EHH 2GE 4.54545
86 6CAY ERG 4.73373
87 5WO4 B7V 4.80349
88 5FBN 5WF 4.80349
89 2I7C AAT 4.80349
90 4FC7 COA 4.80349
91 4FC7 NAP 4.80349
92 1EQ2 NAP 4.80349
93 6C7Y ADP 4.80349
94 4JN6 OXL 4.80349
95 4UX9 ANP 4.80349
96 2R5T ANP 4.80349
97 2PT9 S4M 4.80349
98 2MAS PIR 4.80349
99 3C0G 3AM 4.80349
100 5E2N V14 4.80349
101 2IYG FMN 4.83871
102 1WUB OTP 5.05618
103 4K3H 1OM 5.08475
104 1LRI CLR 5.10204
105 4KBA 1QM 5.24017
106 4WB6 ATP 5.24017
107 5TA6 79D 5.24017
108 1RP7 TZD 5.24017
109 1XX4 BAM 5.24017
110 3OZG SSI 5.24017
111 4WGF HX2 5.36585
112 3RGA LSB 5.65371
113 5LX9 OLA 5.67686
114 4YZN 4K5 5.67686
115 3MAX LLX 5.67686
116 4M26 AKG 5.67686
117 4B1L FRU 6.06061
118 4E1Z 0MX 6.11354
119 3B9Z CO2 6.11354
120 5MW8 ATP 6.11354
121 3U6W KIV 6.11354
122 2HY0 306 6.11354
123 4QMN DB8 6.55022
124 2CSN CKI 6.55022
125 2ET1 GLV 6.96517
126 5JZJ AN2 6.9869
127 2WW5 CHT 6.9869
128 5GWT NAD 6.9869
129 2PYW ADP 6.9869
130 1SR9 KIV 6.9869
131 3ZL8 ADP 6.9869
132 3LXK MI1 7.03364
133 2XK9 XK9 7.42358
134 3RI1 3RH 7.42358
135 4GN8 ASO 7.42358
136 2WOE AR6 7.42358
137 5YF9 NIO 7.42358
138 1O5O U5P 7.69231
139 1X0P FAD 7.69231
140 5LI9 ACP 7.86026
141 5LI1 ANP 7.86026
142 2A8Y MTA 7.86026
143 3B99 U51 7.86026
144 4FG8 ATP 8.29694
145 4WNK 453 8.29694
146 3F3E LEU 8.29694
147 4O1Z MXM 8.73362
148 5UKL SIX 8.73362
149 2GOO NDG 8.82353
150 6GU6 1QK 9.52381
151 5A6N U7E 9.60699
152 2YAK OSV 9.60699
153 4L1F FAD 9.60699
154 5M06 ADP 9.60699
155 3NUG NAD 9.60699
156 4F9C 0SX 9.72222
157 5OMY 9YE 10.0437
158 3KC1 2T6 10.0437
159 2QCS ANP 10.4803
160 3SLS ANP 10.4803
161 3UDZ ADP 10.4803
162 3IDB ANP 10.4803
163 3TXO 07U 10.4803
164 3VPB ADP 10.7143
165 1GXS DKA 10.7595
166 6CMJ F6J 10.917
167 4NW6 2NS 10.917
168 2Z7R STU 11.3537
169 4P7X AKG 11.3537
170 4P7X YCP 11.3537
171 4ZXA H8N 11.3537
172 1ZHX HC3 11.7904
173 4HEE 14R 11.7904
174 3B1M KRC 11.7904
175 5LWY OLA 12.1495
176 3WR7 COA 12.9412
177 3LXN MI1 13.1004
178 4GJ3 0XP 13.1004
179 2JLD AG1 13.5371
180 3F7Z 34O 13.5371
181 6FL8 TIY 13.9738
182 6FL8 ADP 13.9738
183 5Z84 CHD 14.2857
184 5ZCO CHD 14.2857
185 4N70 2HX 15.2838
186 3CY2 MB9 15.2838
187 2D5Z L35 15.7534
188 2YAB AMP 16.5939
189 5FLJ QUE 16.6667
190 5EYK 5U5 17.0306
191 4C2V YJA 17.0306
192 4C2W ANP 17.0306
193 3E5A VX6 18.1818
194 2HFN FMN 20.915
195 1DL5 SAH 22.2707
196 4DC2 ADE 46.4286
Pocket No.: 2; Query (leader) PDB : 5KBE; Ligand: IPH; Similar sites found with APoc: 75
This union binding pocket(no: 2) in the query (biounit: 5kbe.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4JLS 3ZE None
2 4NU0 AP5 1.38249
3 6AR9 3L4 1.74672
4 6CC0 EWM 1.74672
5 5FQK 6NT 2.18341
6 2CHN NGT 2.18341
7 4GGZ BTN 2.6087
8 4Q0P 0MK 2.62009
9 3MVH WFE 2.62009
10 5ODT ADP 2.62009
11 3WW2 LPK 2.62009
12 5EQY 5RA 3.05677
13 3HDY GDU 3.05677
14 4EUO ABU 3.05677
15 2WQN ADP 3.05677
16 3B1J NAD 3.05677
17 1YOK P6L 3.05677
18 6EXF LYS 3.05677
19 1QD1 FON 3.05677
20 1YUC EPH 3.05677
21 6BYM HC3 3.44828
22 2E56 MYR 3.47222
23 2Y88 2ER 3.49345
24 1QK3 5GP 3.49345
25 1YMT DR9 3.49345
26 1ZZ7 S0H 3.53535
27 4O9S 2RY 3.72093
28 5UR6 8KM 3.8674
29 2WSB NAD 3.93013
30 5UR0 NAD 3.93013
31 3CV9 VDX 3.93013
32 2DTX BMA 4.16667
33 2ARC ARA 4.26829
34 1D6H COA 4.36681
35 3RSR N5P 4.36681
36 5LD5 NAD 4.36681
37 1IA9 ANP 4.36681
38 6FCH PRP 4.49438
39 1UNB AKG 4.80349
40 1UNB PN1 4.80349
41 1V1A KDG 4.80349
42 5W4W 9WG 5.24017
43 5K52 OCD 5.24017
44 4OTH DRN 5.24017
45 9ABP GAL 5.24017
46 9ABP GLA 5.24017
47 1L1Q 9DA 5.37634
48 3STD MQ0 5.45455
49 1BZY IMU 5.52995
50 2DHC DCE 5.67686
51 4YNU FAD 5.67686
52 5MBC FMN 5.67686
53 4CCN OGA 6.11354
54 4CCK OGA 6.11354
55 2WG9 OCA 6.15385
56 4LA7 A1O 6.21762
57 2YNE YNE 6.55022
58 2YNE NHW 6.55022
59 3FHI ANP 6.55022
60 2R40 EPH 6.55022
61 1IYK MYA 6.9869
62 5UR1 YY9 7.42358
63 1QFT HSM 7.42857
64 4QC6 30N 8.37989
65 5CEO 50D 8.73362
66 4BJ8 BTN 9.52381
67 5JGA 6KC 10.4803
68 4NG2 OHN 10.6195
69 4X7Q 3YR 10.917
70 2VN9 GVD 10.917
71 3H0A D30 11.7904
72 5ZCO TGL 14.2857
73 2DYR TGL 14.2857
74 5Z84 TGL 14.2857
75 2XN3 ID8 22.5
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