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Receptor
PDB id Resolution Class Description Source Keywords
3SJ0 2 Å NON-ENZYME: OTHER PPCA MUTANT M58S GEOBACTER SULFURREDUCENS THREE HEME CYTOCHROME C7 ELECTRON TRANSPORT
Ref.: PITFALLS IN THE INTERPRETATION OF STRUCTURAL CHANGE MUTANT PROTEINS FROM CRYSTAL STRUCTURES. J.STRUCT.FUNCT.GENOM. V. 13 227 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DXC X:75;
Valid;
none;
submit data
392.572 C24 H40 O4 C[C@H...
HEM X:72;
X:73;
X:74;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 X:76;
X:77;
X:78;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SJ0 2 Å NON-ENZYME: OTHER PPCA MUTANT M58S GEOBACTER SULFURREDUCENS THREE HEME CYTOCHROME C7 ELECTRON TRANSPORT
Ref.: PITFALLS IN THE INTERPRETATION OF STRUCTURAL CHANGE MUTANT PROTEINS FROM CRYSTAL STRUCTURES. J.STRUCT.FUNCT.GENOM. V. 13 227 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3SJ0 - DXC C24 H40 O4 C[C@H](CCC....
2 3SEL - DXC C24 H40 O4 C[C@H](CCC....
3 3SJ1 - DXC C24 H40 O4 C[C@H](CCC....
4 3SJ4 - DXC C24 H40 O4 C[C@H](CCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3SJ0 - DXC C24 H40 O4 C[C@H](CCC....
2 3SEL - DXC C24 H40 O4 C[C@H](CCC....
3 3SJ1 - DXC C24 H40 O4 C[C@H](CCC....
4 3SJ4 - DXC C24 H40 O4 C[C@H](CCC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3SJ0 - DXC C24 H40 O4 C[C@H](CCC....
2 3SEL - DXC C24 H40 O4 C[C@H](CCC....
3 3SJ1 - DXC C24 H40 O4 C[C@H](CCC....
4 3SJ4 - DXC C24 H40 O4 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DXC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 DXC 1 1
2 4OA 0.619048 0.972222
3 CHD 0.609195 1
4 GCH 0.485149 0.714286
5 JN3 0.478261 1
6 82R 0.425743 0.767442
7 LOA 0.424242 0.868421
8 LHP 0.415842 0.846154
9 3KL 0.408163 0.891892
10 AOM 0.404762 0.857143
11 AON 0.404762 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SJ0; Ligand: DXC; Similar sites found with APoc: 26
This union binding pocket(no: 1) in the query (biounit: 3sj0.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZUI SKM None
2 3KA2 2NC None
3 5HWO HMG None
4 2FXD DR7 None
5 3KFC 61X None
6 5FI3 NAP None
7 1U8Z GDP None
8 2YPO PHE 2.8169
9 1T27 PCW 4.22535
10 4EWH T77 4.22535
11 5IUW IAC 4.22535
12 4LA7 A1O 4.22535
13 3PPM JG1 4.22535
14 1H6C SIN 4.22535
15 1O6U PLM 5.6338
16 3WLE NAD 7.04225
17 5AA4 6X4 7.04225
18 1IHU ADP 8.4507
19 4POJ 2VP 9.85915
20 2VBF TPP 9.85915
21 3EQ9 X97 9.85915
22 4Q9N NAI 11.2676
23 1ODM ASV 15.493
24 3F7Z 34O 19.7183
25 3SCM LGN 23.9437
26 4YS0 ADP 23.9437
Pocket No.: 2; Query (leader) PDB : 3SJ0; Ligand: DXC; 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: 3sj0.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3SJ0; Ligand: DXC; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 3sj0.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3NWQ 2NC None
2 3OJF IMJ None
3 2GJ3 FAD 9.85915
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