Receptor
PDB id Resolution Class Description Source Keywords
1CHM 1.9 Å EC: 3.5.3.3 ENZYMATIC MECHANISM OF CREATINE AMIDINOHYDROLASE AS DEDUCED FROM CRYSTAL STRUCTURES PSEUDOMONAS PUTIDA CREATINASE
Ref.: ENZYMATIC MECHANISM OF CREATINE AMIDINOHYDROLASE AS DEDUCED FROM CRYSTAL STRUCTURES. J.MOL.BIOL. V. 214 597 1990
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMS A:404;
B:404;
Valid;
Valid;
none;
none;
Ki = 0.22 mM
132.118 C4 H8 N2 O3 CN(CC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CHM 1.9 Å EC: 3.5.3.3 ENZYMATIC MECHANISM OF CREATINE AMIDINOHYDROLASE AS DEDUCED FROM CRYSTAL STRUCTURES PSEUDOMONAS PUTIDA CREATINASE
Ref.: ENZYMATIC MECHANISM OF CREATINE AMIDINOHYDROLASE AS DEDUCED FROM CRYSTAL STRUCTURES. J.MOL.BIOL. V. 214 597 1990
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1CHM Ki = 0.22 mM CMS C4 H8 N2 O3 CN(CC(=O)O....
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 1CHM Ki = 0.22 mM CMS C4 H8 N2 O3 CN(CC(=O)O....
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 1CHM Ki = 0.22 mM CMS C4 H8 N2 O3 CN(CC(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CMS 1 1
2 CRN 0.6 0.775
3 DMG 0.545455 0.605263
4 IOM 0.481481 0.815789
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CHM; Ligand: CMS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1chm.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1CHM; Ligand: CMS; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 1chm.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MF2 AMP 0.01078 0.4269 1.7341
2 5XSS XYP 0.006948 0.41754 2.21519
3 1TFZ 869 0.02705 0.40221 2.24439
4 5JR6 01B PRO PRO ALA NH2 0.003641 0.43804 2.49377
5 3L24 GOA 0.004444 0.44552 3.74065
6 4ZWP M44 0.002885 0.42151 3.74065
7 1ERB ETR 0.04153 0.40045 3.82514
8 1QW9 KHP 0.01545 0.40719 4.73815
9 1OYB HBA 0.02512 0.41259 5
10 1QZY TDE 0.001371 0.46958 6.98254
11 2OAZ I96 0.0003816 0.50152 7.58808
12 5M4Q PRO 0.0003722 0.45113 7.73067
13 2I74 MAN MAN MAN MAN 0.01236 0.40035 7.98005
14 4H2W AMP 0.005296 0.43397 9.70874
15 4H2W 5GP 0.01389 0.41407 9.70874
16 4DRI RAP 0.006889 0.44173 9.72222
17 5JNN 6LM 0.02909 0.40486 10
18 3IU9 T07 0.001138 0.49838 19.0972
19 1QXW M1C 0.0005244 0.48958 27.381
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