Receptor
PDB id Resolution Class Description Source Keywords
4PW3 2.35 Å EC: 1.8.3.1 CRYSTAL STRUCTURE OF THE SULFITE DEHYDROGENASE SORT FROM SIN MELILOTI SINORHIZOBIUM MELILOTI SULFITE OXIDASE SULFITE DEHYDROGENASE MOLYBDOPTERIN OXIDO
Ref.: STRUCTURAL BASIS OF INTERPROTEIN ELECTRON TRANSFER BACTERIAL SULFITE OXIDATION. ELIFE V. 4 09066 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MSS A:401;
B:401;
D:401;
C:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
505.275 C10 H12 Mo N5 O7 P S2 C([C@...
EDO C:402;
B:402;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PW3 2.35 Å EC: 1.8.3.1 CRYSTAL STRUCTURE OF THE SULFITE DEHYDROGENASE SORT FROM SIN MELILOTI SINORHIZOBIUM MELILOTI SULFITE OXIDASE SULFITE DEHYDROGENASE MOLYBDOPTERIN OXIDO
Ref.: STRUCTURAL BASIS OF INTERPROTEIN ELECTRON TRANSFER BACTERIAL SULFITE OXIDATION. ELIFE V. 4 09066 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PW3 - MSS C10 H12 Mo N5 O7 P S2 C([C@@H]1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4PW3 - MSS C10 H12 Mo N5 O7 P S2 C([C@@H]1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4PW3 - MSS C10 H12 Mo N5 O7 P S2 C([C@@H]1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MSS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MSS 1 1
2 XAX 0.666667 0.974359
3 MTE 0.6 0.884615
4 PTE 0.432432 0.9
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PW3; Ligand: MSS; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 4pw3.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CYC TYR 0.02004 0.40935 1.35501
2 5DY5 5GR 0.03008 0.40767 1.64474
3 5M5G VAL MET LEU PRO GLY ARG GLY VAL PRO 0.01666 0.40344 2.98103
4 2RCU BUJ 0.02878 0.404 3.25203
5 1PZM 5GP 0.02171 0.40121 3.31754
6 2CYB TYR 0.02344 0.40202 3.40557
7 4KBA 1QM 0.02019 0.40279 3.62538
8 5N53 8NB 0.02198 0.40791 4.10256
9 2VVM FAD 0.02258 0.40021 6.50407
10 1SQL GUN 0.01678 0.40918 11.6438
11 3AD8 FAD 0.04282 0.40307 15.2709
12 3AD8 PYC 0.04282 0.40307 15.2709
13 1XDY MTE 0.000005247 0.52411 16.443
14 2XTS MTE 0.00000000008374 0.73757 38.2114
15 2BII MTV 0.0006754 0.47945 42.0054
16 2BLF MSS 0.0000000000397 0.74746 46.8835
Pocket No.: 2; Query (leader) PDB : 4PW3; Ligand: MSS; 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: 4pw3.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4PW3; Ligand: MSS; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 4pw3.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4J56 FAD 0.01658 0.40714 11.1111
Pocket No.: 4; Query (leader) PDB : 4PW3; Ligand: MSS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4pw3.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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