Receptor
PDB id Resolution Class Description Source Keywords
2PGR 2.3 Å EC: 3.5.4.4 CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE FROM PLASMODIUM VIV COMPLEX WITH PENTOSTATIN PLASMODIUM VIVAX METALLO-DEPENDENT HYDROLASE STRUCTURAL GENOMICS MEDICAL STGENOMICS OF PATHOGENIC PROTOZOA CONSORTIUM MSGPP STRUCTURGENOMICS OF PATHOGENIC PROTOZOA CONSORTIUM SGPP PSI PROTSTRUCTURE INITIATIVE HYDROLASE
Ref.: STRUCTURES OF SUBSTRATE- AND INHIBITOR-BOUND ADENOS DEAMINASE FROM A HUMAN MALARIA PARASITE SHOW A DRAM CONFORMATIONAL CHANGE AND SHED LIGHT ON DRUG SELECT J.MOL.BIOL. V. 381 975 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CCN A:601;
A:602;
Invalid;
Invalid;
none;
none;
submit data
41.052 C2 H3 N CC#N
DCF A:501;
Valid;
none;
submit data
268.269 C11 H16 N4 O4 c1nc2...
ZN A:401;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EWC 2.11 Å EC: 3.5.4.4 CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE FROM PLASMODIAL VIVAX IN COMPLEX WITH MT-COFORMYCIN PLASMODIUM VIVAX ADENOSINE DEAMINASE MT-COFORMYCIN METHYLTHIO-COFORMYCIN HYDROLASE
Ref.: STRUCTURAL AND METABOLIC SPECIFICITY OF METHYLTHIOCOFORMYCIN FOR MALARIAL ADENOSINE DEAMINASES. BIOCHEMISTRY V. 48 9618 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2QVN - GMP C10 H13 N5 O5 c1nc2c(n1[....
2 2PGF - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 3EWD Ki = 4100 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
4 3EWC Ki = 20 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
5 2PGR - DCF C11 H16 N4 O4 c1nc2c(n1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2QVN - GMP C10 H13 N5 O5 c1nc2c(n1[....
2 2PGF - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 3EWD Ki = 4100 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
4 3EWC Ki = 20 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
5 2PGR - DCF C11 H16 N4 O4 c1nc2c(n1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2QVN - GMP C10 H13 N5 O5 c1nc2c(n1[....
2 2PGF - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 3EWD Ki = 4100 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
4 3EWC Ki = 20 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
5 2PGR - DCF C11 H16 N4 O4 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCF; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DCF 1 1
2 CFE 0.591549 0.954545
3 MCF 0.512821 0.859155
4 EXX 0.413333 0.763889
5 3D1 0.407895 0.842857
6 3L1 0.407895 0.842857
7 CL9 0.405063 0.786667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EWC; Ligand: MCF; 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: 3ewc.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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