Receptor
PDB id Resolution Class Description Source Keywords
1DUV 1.7 Å EC: 2.1.3.3 CRYSTAL STRUCTURE OF E. COLI ORNITHINE TRANSCARBAMOYLASE COMPLEXED WITH NDELTA-L-ORNITHINE-DIAMINOPHOSPHINYL-N- S ULPHONIC ACID (PSORN) ESCHERICHIA COLI ENZYME-INHIBITOR COMPLEX TRANSFERASE
Ref.: MECHANISM OF INACTIVATION OF ORNITHINE TRANSCARBAMOYLASE BY NDELTA -(N'-SULFODIAMINOPHOSPHINYL)-L-ORNITHINE, A TRUE TRANSITION STATE ANALOGUE? CRYSTAL STRUCTURE AND IMPLICATIONS FOR CATALYTIC MECHANISM. J.BIOL.CHEM. V. 275 20012 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPD G:404;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
PSQ G:401;
H:402;
I:403;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 1.6 pM
290.235 C5 H15 N4 O6 P S C(C[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DUV 1.7 Å EC: 2.1.3.3 CRYSTAL STRUCTURE OF E. COLI ORNITHINE TRANSCARBAMOYLASE COMPLEXED WITH NDELTA-L-ORNITHINE-DIAMINOPHOSPHINYL-N- S ULPHONIC ACID (PSORN) ESCHERICHIA COLI ENZYME-INHIBITOR COMPLEX TRANSFERASE
Ref.: MECHANISM OF INACTIVATION OF ORNITHINE TRANSCARBAMOYLASE BY NDELTA -(N'-SULFODIAMINOPHOSPHINYL)-L-ORNITHINE, A TRUE TRANSITION STATE ANALOGUE? CRYSTAL STRUCTURE AND IMPLICATIONS FOR CATALYTIC MECHANISM. J.BIOL.CHEM. V. 275 20012 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1DUV Kd = 1.6 pM PSQ C5 H15 N4 O6 P S C(C[C@@H](....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1DUV Kd = 1.6 pM PSQ C5 H15 N4 O6 P S C(C[C@@H](....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4A8H - PUW C6 H15 N2 O4 P C(CCNC(=O)....
2 4A8P - PAO C7 H15 N2 O6 P C(C[C@@H](....
3 4A8T - PAO C7 H15 N2 O6 P C(C[C@@H](....
4 2I6U - NVA C5 H11 N O2 CCC[C@@H](....
5 1DUV Kd = 1.6 pM PSQ C5 H15 N4 O6 P S C(C[C@@H](....
6 1OTH - PAO C7 H15 N2 O6 P C(C[C@@H](....
7 1EP9 - CP C H4 N O5 P C(=O)(N)OP....
8 1C9Y - NVA C5 H11 N O2 CCC[C@@H](....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PSQ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 PSQ 1 1
2 PAO 0.471698 0.714286
3 2JJ 0.416667 0.610169
4 5OY 0.416667 0.610169
Similar Ligands (3D)
Ligand no: 1; Ligand: PSQ; Similar ligands found: 4
No: Ligand Similarity coefficient
1 RPI 0.8974
2 NRG 0.8848
3 HYI 0.8761
4 5UF 0.8619
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DUV; Ligand: PSQ; 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: 1duv.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1DUV; Ligand: PSQ; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1duv.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1ML4 PAL 42.2078
Pocket No.: 3; Query (leader) PDB : 1DUV; Ligand: PSQ; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 1duv.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1ML4 PAL 42.2078
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