Receptor
PDB id Resolution Class Description Source Keywords
4L77 1.38 Å EC: 1.14.13.156 P450CIN ACTIVE SITE WATER: IMPLICATIONS FOR SUBSTRATE BINDIN SOLVENT ACCESSIBILITY CITROBACTER BRAAKII P450 HEME MONOOXYGENASE CINDOXIN OXIDOREDUCTASE
Ref.: P450CIN ACTIVE SITE WATER: IMPLICATIONS FOR SUBSTRA BINDING AND SOLVENT ACCESSIBILITY. BIOCHEMISTRY V. 52 5039 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:505;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
PG4 B:503;
A:503;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
HEM A:501;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
CNL B:502;
A:502;
Valid;
Valid;
none;
none;
Kd = 12.6 uM
154.249 C10 H18 O CC1(C...
PEG A:504;
B:504;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4L77 1.38 Å EC: 1.14.13.156 P450CIN ACTIVE SITE WATER: IMPLICATIONS FOR SUBSTRATE BINDIN SOLVENT ACCESSIBILITY CITROBACTER BRAAKII P450 HEME MONOOXYGENASE CINDOXIN OXIDOREDUCTASE
Ref.: P450CIN ACTIVE SITE WATER: IMPLICATIONS FOR SUBSTRA BINDING AND SOLVENT ACCESSIBILITY. BIOCHEMISTRY V. 52 5039 2013
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4FMX - CNL C10 H18 O CC1(C2CCC(....
2 4L6G Kd = 161 uM CNL C10 H18 O CC1(C2CCC(....
3 3BDZ - MLI C3 H2 O4 C(C(=O)[O-....
4 4LHT Kd = 161 uM CNL C10 H18 O CC1(C2CCC(....
5 1T2B - CNL C10 H18 O CC1(C2CCC(....
6 4FYZ - CNL C10 H18 O CC1(C2CCC(....
7 4L77 Kd = 12.6 uM CNL C10 H18 O CC1(C2CCC(....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4FMX - CNL C10 H18 O CC1(C2CCC(....
2 4L6G Kd = 161 uM CNL C10 H18 O CC1(C2CCC(....
3 3BDZ - MLI C3 H2 O4 C(C(=O)[O-....
4 4LHT Kd = 161 uM CNL C10 H18 O CC1(C2CCC(....
5 1T2B - CNL C10 H18 O CC1(C2CCC(....
6 4FYZ - CNL C10 H18 O CC1(C2CCC(....
7 4L77 Kd = 12.6 uM CNL C10 H18 O CC1(C2CCC(....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4FMX - CNL C10 H18 O CC1(C2CCC(....
2 4L6G Kd = 161 uM CNL C10 H18 O CC1(C2CCC(....
3 3BDZ - MLI C3 H2 O4 C(C(=O)[O-....
4 4LHT Kd = 161 uM CNL C10 H18 O CC1(C2CCC(....
5 1T2B - CNL C10 H18 O CC1(C2CCC(....
6 4FYZ - CNL C10 H18 O CC1(C2CCC(....
7 4L77 Kd = 12.6 uM CNL C10 H18 O CC1(C2CCC(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CNL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CNL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L77; Ligand: CNL; 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: 4l77.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4L77; Ligand: CNL; 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: 4l77.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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