Receptor
PDB id Resolution Class Description Source Keywords
5I85 2.5 Å EC: 3.1.4.12 ASMASE WITH ZINC AND PHOSPHOCHOLINE HOMO SAPIENS ACID SPHINGOMYELINASE PHOSPHOCHOLINE HYDROLASE
Ref.: HUMAN ACID SPHINGOMYELINASE STRUCTURES PROVIDE INSI MOLECULAR BASIS OF NIEMANN-PICK DISEASE. NAT COMMUN V. 7 13082 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:715;
A:714;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
SO4 A:721;
A:720;
A:718;
A:716;
A:725;
A:717;
A:719;
A:726;
A:723;
A:724;
A:722;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
NAG NAG BMA A:703;
Invalid;
none;
submit data
570.545 n/a O=C(N...
NAG NAG BMA MAN MAN A:706;
Invalid;
none;
submit data
910.826 n/a O=C(N...
PC A:727;
Valid;
none;
submit data
184.151 C5 H15 N O4 P C[N+]...
NAG NAG A:712;
Invalid;
none;
submit data
408.404 n/a O=C(N...
NAG A:702;
A:701;
A:711;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I85 2.5 Å EC: 3.1.4.12 ASMASE WITH ZINC AND PHOSPHOCHOLINE HOMO SAPIENS ACID SPHINGOMYELINASE PHOSPHOCHOLINE HYDROLASE
Ref.: HUMAN ACID SPHINGOMYELINASE STRUCTURES PROVIDE INSI MOLECULAR BASIS OF NIEMANN-PICK DISEASE. NAT COMMUN V. 7 13082 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I85 - PC C5 H15 N O4 P C[N+](C)(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I85 - PC C5 H15 N O4 P C[N+](C)(C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I85 - PC C5 H15 N O4 P C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PC; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PC 1 1
2 OPE 0.518519 0.680851
3 CH5 0.45 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I85; Ligand: PC; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 5i85.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5IHE D5M 0.000000001762 0.64805 2.91595
2 3RL3 5GP 0.00000001941 0.53238 3.94511
3 4DHL 0K7 0.000002961 0.5566 4.22535
4 4PEG 5GP 0.0000238 0.53495 4.44444
5 4ZX2 4TE 0.000000161 0.59083 7.80781
6 1II7 DA 0.00000001116 0.69557 16.2162
7 2ZO9 MLI 0.00000004946 0.67199 20.073
8 4J6O CIT 0.000007186 0.50471 20.4545
9 5KAS PC 0.0000000000302 0.8641 45.4333
10 5FCB AMP 0.000000000009716 0.73796 47.5751
Pocket No.: 2; Query (leader) PDB : 5I85; Ligand: PC; 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: 5i85.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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