Receptor
PDB id Resolution Class Description Source Keywords
2F7A 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE BENM EFFECTOR BINDING DOMAIN WITH ITS EFFECTOR, CIS,CIS-MUCO ACINETOBACTER BAYLYI LTTR LYSR-TYPE TRANSCRIPTIONAL REGULATOR INDUCER BINDING DEFFECTOR BINDING DOMAIN MUCONATE GENE REGULATION
Ref.: DISTINCT EFFECTOR-BINDING SITES ENABLE SYNERGISTIC TRANSCRIPTIONAL ACTIVATION BY BENM, A LYSR-TYPE REG J.MOL.BIOL. V. 367 616 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:1004;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
BEZ A:1003;
B:1002;
Valid;
Valid;
none;
none;
Kd = 1 mM
122.121 C7 H6 O2 c1ccc...
CCU B:1001;
Valid;
none;
Kd = 0.12 mM
142.109 C6 H6 O4 C(=C/...
SO4 B:1005;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2F7A 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE BENM EFFECTOR BINDING DOMAIN WITH ITS EFFECTOR, CIS,CIS-MUCO ACINETOBACTER BAYLYI LTTR LYSR-TYPE TRANSCRIPTIONAL REGULATOR INDUCER BINDING DEFFECTOR BINDING DOMAIN MUCONATE GENE REGULATION
Ref.: DISTINCT EFFECTOR-BINDING SITES ENABLE SYNERGISTIC TRANSCRIPTIONAL ACTIVATION BY BENM, A LYSR-TYPE REG J.MOL.BIOL. V. 367 616 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 2F78 Kd = 1 mM BEZ C7 H6 O2 c1ccc(cc1)....
2 2F7A Kd = 1 mM BEZ C7 H6 O2 c1ccc(cc1)....
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 2F78 Kd = 1 mM BEZ C7 H6 O2 c1ccc(cc1)....
2 2F7A Kd = 1 mM BEZ C7 H6 O2 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 2F78 Kd = 1 mM BEZ C7 H6 O2 c1ccc(cc1)....
2 2F7A Kd = 1 mM BEZ C7 H6 O2 c1ccc(cc1)....
3 2F7C - CCU C6 H6 O4 C(=C/C(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEZ; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 1Y6 0.464286 0.666667
4 NIO 0.433333 0.625
5 PHB 0.428571 0.625
6 PHT 0.423077 0.625
7 3HB 0.419355 0.625
8 Z82 0.413793 0.666667
9 MBO 0.413793 0.769231
10 174 0.413793 0.666667
11 4MA 0.413793 0.909091
12 3BZ 0.40625 0.666667
Ligand no: 2; Ligand: CCU; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CCU 1 1
2 FUM 0.5625 1
3 MAE 0.5625 1
4 GLV 0.411765 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2F7A; Ligand: CCU; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 2f7a.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LEK BCW 0.008562 0.4111 1.96078
2 2JKG PRO PRO PRO PRO PRO PRO PRO PRO 0.02186 0.40842 2.7933
3 5G3U FDA 0.04219 0.41082 3.44828
4 4BAE RWX 0.005034 0.40376 3.90244
5 5BNW 12V 0.04386 0.40502 4.74138
6 4GYW UDP 0.04997 0.40191 4.74138
7 4RDI ATP 0.005906 0.43256 7.32759
Pocket No.: 2; Query (leader) PDB : 2F7A; Ligand: BEZ; 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: 2f7a.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2F7A; Ligand: BEZ; Similar sites found: 31
This union binding pocket(no: 3) in the query (biounit: 2f7a.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2I0G I0G 0.03095 0.42506 1.72414
2 3ZJQ NCA 0.004331 0.42182 2.5641
3 5IQD RIO 0.02622 0.4201 2.58621
4 5DX3 EST 0.009516 0.41365 2.58621
5 4CYI ATP 0.02872 0.40527 2.58621
6 5ML3 DL3 0.02721 0.42227 2.68456
7 4TXJ THM 0.03616 0.40288 3.01724
8 3OV6 MK0 0.04281 0.40145 3.01724
9 5GIC DLC 0.01343 0.43416 3.44828
10 4MFL MFK 0.01674 0.43311 3.44828
11 5G3U FDA 0.03858 0.40989 3.44828
12 2I6U NVA 0.009342 0.40949 3.44828
13 5CSD ACD 0.03257 0.41826 3.77358
14 1M15 ADP 0.03483 0.40456 3.87931
15 1M15 ARG 0.03483 0.40456 3.87931
16 5LW0 AR6 0.03282 0.40391 3.8961
17 5HYR EST 0.007569 0.42287 4.31034
18 3T1A 5MA 0.01217 0.41607 4.31034
19 4TV1 36M 0.008573 0.40742 4.31034
20 4WQM FAD 0.006742 0.43784 4.74138
21 4BHL ARG 0.005053 0.40909 4.74138
22 3LN9 FLC 0.01458 0.40565 5.03597
23 5C03 AGS 0.01918 0.40754 5.17241
24 3LA3 2FT 0.003394 0.40481 5.60345
25 2XKO AKG 0.00293 0.40761 5.85586
26 4QOM PYG 0.009546 0.4154 6.46552
27 5M7P ADP 0.03024 0.40131 9.91379
28 4XIZ LPP 0.03274 0.40686 11.1765
29 5MBX FAD 0.01128 0.44919 13.3621
30 5MBX SP5 0.01128 0.44919 13.3621
31 5BV6 35G 0.02337 0.40243 16.4474
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