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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;
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255.119 C6 H10 N O8 P C([C@...
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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 = 1.4 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
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ML4; Ligand: PAL; Similar sites found with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 1ml4.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1K7U NAG NAG 2.15054
2 3V1Y NAD 2.27273
3 1GAD NAD 2.27273
4 1GQY ACP 2.5974
5 2D2I NAP 2.92208
6 3QTP 2PG 3.24675
7 5W6Y TRP 3.57143
8 3IT7 TLA 3.84615
9 3H9E NAD 3.8961
10 2QQ0 ANP 4.34783
11 2QQ0 ADP 4.34783
12 2QQ0 TMP 4.34783
13 4HMT FMN 4.88889
14 3CIF G3H 5.19481
15 3CIF NAD 5.19481
16 3QDK QDK 6.49351
17 2B4R NAD 6.81818
18 2B4R AES 6.81818
19 4PPF FLC 8.11688
20 1CER NAD 8.44156
21 3AJ4 SEP 8.92857
22 4Z0H NAD 9.09091
23 4YMU ATP 9.58333
24 5HP8 PYR 12.9032
25 3L02 SN0 25
26 3L02 CP 25
27 1DUV PSQ 42.2078
28 2I6U CP 45.6026
29 2I6U NVA 45.6026
30 4A8H PUW 47.4026
31 4A8T PAO 47.4026
32 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: 39
This union binding pocket(no: 4) in the query (biounit: 1ml4.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5T9F TYR 2.58303
2 5T9F NAP 2.58303
3 2PO3 T4K 2.59434
4 2VYN NAD 2.5974
5 2ZCQ B65 2.73038
6 3B1J NAD 2.92208
7 4A3R CIT 2.92208
8 3B20 NAD 2.92208
9 5MM0 GDD 2.92208
10 3FUR Z12 2.94118
11 2NTK IMP 3.15315
12 2C29 NAP 3.24675
13 5YSS NAD 3.51562
14 4UXH T5A 3.80435
15 1RP0 AHZ 3.87324
16 1U3D FAD 3.8961
17 3BEO UDP 3.8961
18 3FPZ AHZ 3.8961
19 5BSH PRO 3.97112
20 2QQ0 THM 4.34783
21 4WOP CTP 4.44444
22 1P3D ANP 4.54545
23 1NVM NAD 4.87013
24 2B8T THM 4.87013
25 4ZCW 4NG 4.87013
26 4HMT NNV 4.88889
27 3H4V NAP 5.20833
28 3CMC NAD 5.84416
29 2GTE VA 6.45161
30 1W4R TTP 6.66667
31 4CDN FAD 7.14286
32 1HDG NAD 7.14286
33 1J0X NAD 7.79221
34 5THQ NDP 8.45588
35 2CJF RP4 8.9172
36 2QZT PLM 9.00901
37 5AK0 8V1 11.039
38 3HNC TTP 12.013
39 5ENZ UDP 14.9351
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1ml4.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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