Receptor
PDB id Resolution Class Description Source Keywords
5G1N 2.1 Å NON-ENZYME: OTHER ASPARTATE TRANSCARBAMOYLASE DOMAIN OF HUMAN CAD BOUND TO PALA HOMO SAPIENS TRANSFERASE DE NOVO PYRIMIDINE SYNTHESIS TRANSCARBAMOYLASETRANSCARBAMYLASE CAD CARBAMOYL PHOSPHATE SYNTHETASE DIHYDROOROTASE COOPERATIVITY
Ref.: STRUCTURE AND FUNCTIONAL CHARACTERIZATION OF HUMAN ASPARTATE TRANSCARBAMOYLASE, THE TARGET OF THE ANTI DRUG PALA. STRUCTURE V. 24 1081 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PAL F:3226;
C:3226;
B:3226;
D:3226;
E:3226;
A:3226;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 1.4 uM
255.119 C6 H10 N O8 P C([C@...
EDO F:3227;
D:3227;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5G1N 2.1 Å NON-ENZYME: OTHER ASPARTATE TRANSCARBAMOYLASE DOMAIN OF HUMAN CAD BOUND TO PALA HOMO SAPIENS TRANSFERASE DE NOVO PYRIMIDINE SYNTHESIS TRANSCARBAMOYLASETRANSCARBAMYLASE CAD CARBAMOYL PHOSPHATE SYNTHETASE DIHYDROOROTASE COOPERATIVITY
Ref.: STRUCTURE AND FUNCTIONAL CHARACTERIZATION OF HUMAN ASPARTATE TRANSCARBAMOYLASE, THE TARGET OF THE ANTI DRUG PALA. STRUCTURE V. 24 1081 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5G1N Kd = 1.4 uM PAL C6 H10 N O8 P C([C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5G1N Kd = 1.4 uM PAL C6 H10 N O8 P C([C@@H](C....
50% Homology Family (4)
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 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 : 5G1N; Ligand: PAL; 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: 5g1n.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5G1N; Ligand: PAL; Similar sites found: 31
This union binding pocket(no: 2) in the query (biounit: 5g1n.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YQT ADP 0.007426 0.42489 1.91083
2 3CIF NAD 0.01489 0.40955 1.91083
3 4AG5 ADP 0.01658 0.40596 2.2293
4 3BY9 SIN 0.01707 0.40804 2.30769
5 2OFW ADX 0.01263 0.42212 2.40385
6 1QO8 FAD 0.02145 0.41529 2.86624
7 4QM7 GTP 0.00938 0.40715 3.18471
8 4GA6 AMP 0.008052 0.4063 3.50318
9 2ZMF CMP 0.005612 0.41546 3.7037
10 4YMU ATP 0.0007417 0.42484 3.75
11 1JI0 ATP 0.01315 0.4089 3.75
12 4WZ6 ATP 0.02028 0.40224 3.7931
13 1Y1P NMN AMP PO4 0.009962 0.41082 3.82166
14 2XT3 ADP 0.02275 0.40232 4.14013
15 1JJ7 ADP 0.002333 0.45987 4.23077
16 5X40 ACP 0.01357 0.40291 4.45205
17 4R1S NAP 0.01319 0.40942 5.73248
18 5H9O GLC 0.01775 0.40344 5.73248
19 3B5J 12D 0.008341 0.41881 5.76132
20 4BQS K2Q 0.02741 0.40235 6.25
21 4BQS ADP 0.02741 0.40235 6.25
22 1NVM NAD 0.02543 0.40067 6.6879
23 4WZA ADP 0.03045 0.41784 11.465
24 4WZA ACP 0.03709 0.41334 11.465
25 2B4R NAD 0.02475 0.40124 11.465
26 2AJH MET 0.01786 0.40281 15.3061
27 1N62 MCN 0.0171 0.41458 15.6627
28 1DUV PSQ 0.000000007133 0.68958 41.7197
29 2I6U CP 0.00000001023 0.60978 44.2997
30 2I6U NVA 0.00059 0.42806 44.2997
31 1OTH PAO 0.001202 0.49719 45.8599
Pocket No.: 3; Query (leader) PDB : 5G1N; Ligand: PAL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5g1n.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5G1N; Ligand: PAL; Similar sites found: 6
This union binding pocket(no: 4) in the query (biounit: 5g1n.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1W62 PYC 0.0147 0.40646 2.2293
2 1SVM ATP 0.02386 0.41545 4.14013
3 1YKD CMP 0.004593 0.41746 5.41401
4 5W10 CMP 0.009524 0.40488 5.64103
5 4E1O PLP PVH 0.01286 0.40401 5.73248
6 3IT7 TLA 0.01253 0.40597 6.04396
Pocket No.: 5; Query (leader) PDB : 5G1N; Ligand: PAL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5g1n.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5G1N; Ligand: PAL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5g1n.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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