Receptor
PDB id Resolution Class Description Source Keywords
1INN 1.8 Å EC: 3.13.1.- CRYSTAL STRUCTURE OF D. RADIODURANS LUXS, P21 DEINOCOCCUS RADIODURANS ALPHA-BETA FOLD SIGNALING PROTEIN
Ref.: A STRUCTURAL GENOMICS APPROACH TO THE STUDY OF QUORUM SENSING: CRYSTAL STRUCTURES OF THREE LUXS ORTHOLOGS. STRUCTURE V. 9 527 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MET B:501;
Valid;
none;
submit data
149.211 C5 H11 N O2 S CSCC[...
ZN A:167;
B:167;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1INN 1.8 Å EC: 3.13.1.- CRYSTAL STRUCTURE OF D. RADIODURANS LUXS, P21 DEINOCOCCUS RADIODURANS ALPHA-BETA FOLD SIGNALING PROTEIN
Ref.: A STRUCTURAL GENOMICS APPROACH TO THE STUDY OF QUORUM SENSING: CRYSTAL STRUCTURES OF THREE LUXS ORTHOLOGS. STRUCTURE V. 9 527 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1INN - MET C5 H11 N O2 S CSCC[C@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1INN - MET C5 H11 N O2 S CSCC[C@@H]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1INN - MET C5 H11 N O2 S CSCC[C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MET; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 MET 1 1
2 MED 1 1
3 DBB 0.518519 0.655172
4 ABA 0.518519 0.655172
5 2FM 0.514286 0.666667
6 NVA 0.5 0.758621
7 MF3 0.5 0.647059
8 DAB 0.466667 0.636364
9 HSE 0.466667 0.617647
10 SME 0.457143 0.717949
11 MHO 0.457143 0.717949
12 HCS 0.451613 0.733333
13 API 0.451613 0.606061
14 CDT 0.447368 0.756757
15 2MM 0.444444 0.657143
16 NLE 0.441176 0.766667
17 ONL 0.441176 0.71875
18 UN1 0.428571 0.606061
19 11C 0.428571 0.606061
20 MSE 0.428571 0.9
21 GGL 0.424242 0.625
22 GLU 0.424242 0.625
23 DGL 0.424242 0.625
24 CBH 0.418605 0.685714
25 ORN 0.411765 0.65625
26 AME 0.410256 0.771429
27 FME 0.410256 0.84375
28 LEU 0.40625 0.666667
29 CYS 0.4 0.666667
30 C2N 0.4 0.633333
31 DCY 0.4 0.666667
32 JM6 0.4 0.7
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1INN; Ligand: MET; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 1inn.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZBR DIF 0.03034 0.41387 2.40964
2 4ZBR NPS 0.029 0.41387 2.40964
3 4NW6 2NS 0.04034 0.40611 2.40964
4 3AHO 3A2 0.03193 0.40595 2.40964
5 1G0N NDP 0.02933 0.41819 3.01205
6 3LU1 NAD 0.02378 0.41534 3.01205
7 3RE4 TO1 0.01808 0.40847 3.01205
8 2VAR AMP 0.01476 0.4007 3.61446
9 2VAR ANP 0.02644 0.4007 3.61446
10 4L9Z COA 0.04789 0.40037 3.61446
11 4L9Z OXL 0.04579 0.40037 3.61446
12 1YID ATP 0.01013 0.4171 4.21687
13 3KO8 NAD 0.03616 0.40743 4.21687
14 4D0G GTP 0.01972 0.40725 4.21687
15 5W4W 9WG 0.04738 0.40355 4.21687
16 4M26 ZZU 0.009271 0.43516 5.42169
17 4M26 SIN 0.009271 0.43516 5.42169
18 3OVR 5SP 0.01967 0.41571 5.42169
19 1P7T ACO 0.03265 0.40204 5.42169
20 3SXF BK5 0.03864 0.40149 6.0241
21 1Q20 A3P 0.0445 0.40104 6.62651
22 1Q20 PLO 0.0445 0.40104 6.62651
23 4MFL MFK 0.03518 0.41288 7.22892
24 5GT9 NAP 0.04221 0.40631 7.22892
25 2J9C ATP 0.0353 0.40108 7.56302
26 3VMF GTP 0.02476 0.41259 7.83133
27 2VHL GLP 0.01338 0.40544 7.83133
28 3WXM GTP 0.02202 0.41364 9.03614
29 4QJL COA 0.03439 0.40727 9.63855
30 1G3M A3P 0.04849 0.40408 11.4458
31 1G3M PCQ 0.04849 0.40408 11.4458
32 4CRL C1I 0.02085 0.42257 12.0482
33 2Z3Y F2N 0.0477 0.41437 12.0482
34 2YG3 FAD 0.04736 0.40881 13.8554
35 1JWY GDP 0.01454 0.41083 15.0602
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