Receptor
PDB id Resolution Class Description Source Keywords
4UR1 1.65 Å EC: 1.97.1.8 CRYSTAL STRUCTURE OF THE PCE REDUCTIVE DEHALOGENASE FROM S. MULTIVORANS IN COMPLEX WITH DIBROMOETHENE SULFUROSPIRILLUM MULTIVORANS OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR ORGANOHALIDE RESPIRATION. SCIENCE V. 346 455 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SF4 B:501;
A:502;
A: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...
GOL A:514;
A:513;
B:515;
A:519;
B:514;
A:518;
A:517;
B:513;
A:515;
A:516;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
BVQ A:503;
B:503;
Invalid;
Invalid;
none;
none;
submit data
1305.27 C57 H82 Co N16 O14 P CC1=C...
BEN A:512;
B:511;
A:511;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
120.152 C7 H8 N2 [H]/N...
CB0 B:505;
A:505;
Valid;
Valid;
none;
none;
submit data
185.845 C2 H2 Br2 C(=CB...
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 (2D)
Ligand no: 1; Ligand: CB0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CB0 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CB0; Similar ligands found: 33
No: Ligand Similarity coefficient
1 BRJ 0.9871
2 GLY 0.9427
3 EDO 0.9419
4 DCE 0.9393
5 DTZ 0.9346
6 3CL 0.9276
7 AF3 0.9235
8 PXO 0.9171
9 NOE 0.9163
10 MCH 0.9158
11 MSM 0.9142
12 1BP 0.9029
13 HP4 0.8988
14 SEY 0.8979
15 9A4 0.8969
16 TCV 0.8957
17 OSM 0.8954
18 BBX 0.8948
19 CP2 0.8948
20 0CL 0.8941
21 QPT 0.8938
22 ACM 0.8925
23 VN4 0.8909
24 SO2 0.8906
25 BEF 0.8894
26 KCS 0.8876
27 F3V 0.8857
28 BRP 0.8856
29 HAE 0.8824
30 TSZ 0.8800
31 2PO 0.8745
32 78T 0.8664
33 PUT 0.8596
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M90; Ligand: JIF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5m90.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5M90; Ligand: JIF; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5M90; Ligand: JIF; Similar sites found with APoc: 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 Sequence Similarity
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