Receptor
PDB id Resolution Class Description Source Keywords
5M90 1.6 Å EC: 1.97.1.8 PCE REDUCTIVE DEHALOGENASE FROM S. MULTIVORANS IN COMPLEX WI TRIFLUOROPHENOL SULFUROSPIRILLUM MULTIVORANS DSM 12446ORGANISM_TAXID: 1150621 ORGANOHALIDE RESPIRATION ANAEROBIC CRYSTALLISATION COBALAMINOXIDOREDUCTASE
Ref.: COBAMIDE-MEDIATED ENZYMATIC REDUCTIVE DEHALOGENATIO LONG-RANGE ELECTRON TRANSFER. NAT COMMUN V. 8 15858 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEN B:505;
A:508;
B:506;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
120.152 C7 H8 N2 [H]/N...
GOL B:504;
A:507;
A:504;
A:505;
A:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
JIF B:508;
B:507;
A:509;
Invalid;
Valid;
Valid;
none;
Atoms found LESS than expected: % Diff = 0.1;
none;
submit data
148.083 C6 H3 F3 O c1c(c...
BVQ A:503;
B:503;
Invalid;
Invalid;
none;
none;
submit data
1305.27 C57 H82 Co N16 O14 P CC1=C...
SF4 A:502;
A:501;
B:501;
B:502;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M90 1.6 Å EC: 1.97.1.8 PCE REDUCTIVE DEHALOGENASE FROM S. MULTIVORANS IN COMPLEX WI TRIFLUOROPHENOL SULFUROSPIRILLUM MULTIVORANS DSM 12446ORGANISM_TAXID: 1150621 ORGANOHALIDE RESPIRATION ANAEROBIC CRYSTALLISATION COBALAMINOXIDOREDUCTASE
Ref.: COBAMIDE-MEDIATED ENZYMATIC REDUCTIVE DEHALOGENATIO LONG-RANGE ELECTRON TRANSFER. NAT COMMUN V. 8 15858 2017
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M92 - Y8I C6 H4 Br2 O c1cc(c(cc1....
2 5M8X - TC7 C6 H3 Cl3 O c1c(c(cc(c....
3 4UR0 - TCV C2 H Cl3 C(=C(Cl)Cl....
4 5MAA - B3R C6 H5 Br O c1cc(cc(c1....
5 5MA1 - T6C C6 H3 Cl3 O c1c(cc(c(c....
6 5M8Y - 3CH C6 H5 Cl O c1cc(cc(c1....
7 5M2G - TBP C6 H3 Br3 O c1c(cc(c(c....
8 5MA0 - DUB C6 H4 Cl2 O c1cc(c(c(c....
9 5M8W - 4CH C6 H5 Cl O c1cc(ccc1O....
10 5M8Z - ZTN C6 H4 F2 O c1cc(c(c(c....
11 4UR1 - CB0 C2 H2 Br2 C(=CBr)Br
12 5M90 - JIF C6 H3 F3 O c1c(cc(c(c....
13 5MA2 - IOL C6 H5 I O c1cc(ccc1O....
14 5M8U - BML C6 H5 Br O c1cc(ccc1O....
15 5M91 - 94N C6 H4 Br2 O c1cc(c(c(c....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M92 - Y8I C6 H4 Br2 O c1cc(c(cc1....
2 5M8X - TC7 C6 H3 Cl3 O c1c(c(cc(c....
3 4UR0 - TCV C2 H Cl3 C(=C(Cl)Cl....
4 5MAA - B3R C6 H5 Br O c1cc(cc(c1....
5 5MA1 - T6C C6 H3 Cl3 O c1c(cc(c(c....
6 5M8Y - 3CH C6 H5 Cl O c1cc(cc(c1....
7 5M2G - TBP C6 H3 Br3 O c1c(cc(c(c....
8 5MA0 - DUB C6 H4 Cl2 O c1cc(c(c(c....
9 5M8W - 4CH C6 H5 Cl O c1cc(ccc1O....
10 5M8Z - ZTN C6 H4 F2 O c1cc(c(c(c....
11 4UR1 - CB0 C2 H2 Br2 C(=CBr)Br
12 5M90 - JIF C6 H3 F3 O c1c(cc(c(c....
13 5MA2 - IOL C6 H5 I O c1cc(ccc1O....
14 5M8U - BML C6 H5 Br O c1cc(ccc1O....
15 5M91 - 94N C6 H4 Br2 O c1cc(c(c(c....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M92 - Y8I C6 H4 Br2 O c1cc(c(cc1....
2 5M8X - TC7 C6 H3 Cl3 O c1c(c(cc(c....
3 4UR0 - TCV C2 H Cl3 C(=C(Cl)Cl....
4 5MAA - B3R C6 H5 Br O c1cc(cc(c1....
5 5MA1 - T6C C6 H3 Cl3 O c1c(cc(c(c....
6 5M8Y - 3CH C6 H5 Cl O c1cc(cc(c1....
7 5M2G - TBP C6 H3 Br3 O c1c(cc(c(c....
8 5MA0 - DUB C6 H4 Cl2 O c1cc(c(c(c....
9 5M8W - 4CH C6 H5 Cl O c1cc(ccc1O....
10 5M8Z - ZTN C6 H4 F2 O c1cc(c(c(c....
11 4UR1 - CB0 C2 H2 Br2 C(=CBr)Br
12 5M90 - JIF C6 H3 F3 O c1c(cc(c(c....
13 5MA2 - IOL C6 H5 I O c1cc(ccc1O....
14 5M8U - BML C6 H5 Br O c1cc(ccc1O....
15 5M91 - 94N C6 H4 Br2 O c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JIF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JIF 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M90; Ligand: JIF; Similar sites found: 1
This union binding pocket(no: 1) in the query (biounit: 5m90.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U0A BGC BGC BGC BGC 0.01948 0.40148 6.54206
Pocket No.: 2; Query (leader) PDB : 5M90; Ligand: JIF; 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: 5m90.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5M90; Ligand: JIF; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5m90.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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