Receptor
PDB id Resolution Class Description Source Keywords
1ML4 1.8 Å EC: 2.1.3.2 THE PALA-LIGANDED ASPARTATE TRANSCARBAMOYLASE CATALYTIC SUBU PYROCOCCUS ABYSSI PYROCOCCUS ABYSSI BETA PLEATED SHEET PROTEIN INHIBITOR COMPLEX TRANSFERASE
Ref.: ASPARTATE TRANSCARBAMYLASE FROM THE HYPERTHERMOPHIL ARCHAEON PYROCOCCUS ABYSSI: THERMOSTABILITY AND 1.8 RESOLUTION CRYSTAL STRUCTURE OF THE CATALYTIC SUBUN COMPLEXED WITH THE BISUBSTRATE ANALOGUE N-PHOSPHONACETYL-L-ASPARTATE. J.MOL.BIOL.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PAL A:385;
 Valid;
 none;
 submit data
255.119 C6 H10 N O8 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ML4 1.8 Å EC: 2.1.3.2 THE PALA-LIGANDED ASPARTATE TRANSCARBAMOYLASE CATALYTIC SUBU PYROCOCCUS ABYSSI PYROCOCCUS ABYSSI BETA PLEATED SHEET PROTEIN INHIBITOR COMPLEX TRANSFERASE
Ref.: ASPARTATE TRANSCARBAMYLASE FROM THE HYPERTHERMOPHIL ARCHAEON PYROCOCCUS ABYSSI: THERMOSTABILITY AND 1.8 RESOLUTION CRYSTAL STRUCTURE OF THE CATALYTIC SUBUN COMPLEXED WITH THE BISUBSTRATE ANALOGUE N-PHOSPHONACETYL-L-ASPARTATE. J.MOL.BIOL.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1ML4 - PAL C6 H10 N O8 P C([C@@H](C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1ML4 - PAL C6 H10 N O8 P C([C@@H](C....
2 1EKX - PAL C6 H10 N O8 P C([C@@H](C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5G1N Kd = 0.017 uM PAL C6 H10 N O8 P C([C@@H](C....
2 1ML4 - PAL C6 H10 N O8 P C([C@@H](C....
3 3R7F - CP C H4 N O5 P C(=O)(N)OP....
4 6HL7 - CP C H4 N O5 P C(=O)(N)OP....
5 1EKX - PAL C6 H10 N O8 P C([C@@H](C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PAL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PAL 1 1
2 6PR 0.666667 0.911111
Similar Ligands (3D)
Ligand no: 1; Ligand: PAL; Similar ligands found: 27
No: Ligand Similarity coefficient
1 PRO LEU 0.9084
2 F6P 0.9027
3 CIL 0.9017
4 ALA LEU 0.8962
5 PMV 0.8938
6 X2W 0.8817
7 RDM 0.8805
8 C4L 0.8804
9 ILE VAL 0.8800
10 TA6 0.8793
11 AAG 0.8784
12 TCO 0.8783
13 VAL VAL 0.8775
14 GLY LEU 0.8741
15 JPQ 0.8707
16 ALA GLN 0.8684
17 5WM 0.8669
18 M8O 0.8664
19 RP5 0.8631
20 AHL 0.8621
21 23N 0.8602
22 RK4 0.8590
23 NFK 0.8589
24 5RP 0.8588
25 Q5M 0.8560
26 SER THR 0.8560
27 ZIP 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ML4; Ligand: PAL; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 1ml4.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1DUV PSQ 42.2078
2 1DUV PSQ 42.2078
3 4A8H PUW 47.4026
4 4A8H PUW 47.4026
5 4A8T PAO 47.4026
6 1OTH PAO 50
Pocket No.: 2; Query (leader) PDB : 1ML4; Ligand: PAL; 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: 1ml4.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ML4; Ligand: PAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1ml4.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1ML4; Ligand: PAL; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 1ml4.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3L02 CP 25
2 3L02 SN0 25
3 4A8T PAO 47.4026
Pocket No.: 5; Query (leader) PDB : 1ML4; Ligand: PAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1ml4.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1ML4; Ligand: PAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1ml4.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1ML4; Ligand: PAL; Similar sites found with APoc: 1
This union binding pocket(no: 7) in the query (biounit: 1ml4.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4A8T PAO 47.4026
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