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Receptor
PDB id Resolution Class Description Source Keywords
4AQL 1.99 Å EC: 3.5.4.3 HUMAN GUANINE DEAMINASE IN COMPLEX WITH VALACYCLOVIR HOMO SAPIENS HYDROLASE PURINE METABOLISM
Ref.: PAN-PATHWAY BASED INTERACTION PROFILING OF FDA-APPR NUCLEOSIDE AND NUCLEOBASE ANALOGS WITH ENZYMES OF T NUCLEOTIDE METABOLISM. PLOS ONE V. 7 37724 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TXC A:1452;
Valid;
none;
submit data
324.336 C13 H20 N6 O4 CC(C)...
ZN A:1451;
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
4AQL 1.99 Å EC: 3.5.4.3 HUMAN GUANINE DEAMINASE IN COMPLEX WITH VALACYCLOVIR HOMO SAPIENS HYDROLASE PURINE METABOLISM
Ref.: PAN-PATHWAY BASED INTERACTION PROFILING OF FDA-APPR NUCLEOSIDE AND NUCLEOBASE ANALOGS WITH ENZYMES OF T NUCLEOTIDE METABOLISM. PLOS ONE V. 7 37724 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AQL - TXC C13 H20 N6 O4 CC(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 1 families.
1 4AQL - TXC C13 H20 N6 O4 CC(C)[C@@H....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AQL - TXC C13 H20 N6 O4 CC(C)[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TXC; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 TXC 1 1
2 AC2 0.611111 0.887324
3 GA2 0.519481 0.824324
4 PE2 0.4375 0.783784
5 45T 0.404255 0.765432
6 6MS 0.402299 0.725
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AQL; Ligand: TXC; Similar sites found with APoc: 75
This union binding pocket(no: 1) in the query (biounit: 4aql.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5WS9 OXL 1.26316
2 6B9R 2HE 1.33333
3 2ADA HPR 1.42045
4 1CT9 AMP 1.47059
5 5AA4 6X4 1.77384
6 3AYI HCI 1.94175
7 3AYI FAD 1.94175
8 3U1T MLI 1.94175
9 5NTP 98E 2.10084
10 4OCJ NDG 2.11082
11 2DVX 23A 2.14067
12 1O5R FR9 2.24719
13 4D1J DGJ 2.31092
14 3ZQE DXC 2.62295
15 1Y9G FRU 2.7027
16 1SR7 MOF 2.73109
17 2Q09 DI6 2.88462
18 4H8N NDP 2.90323
19 3LN0 52B 2.94118
20 1ONX ASP 3.33333
21 3LGG CFE 3.36134
22 4REF 3N0 3.51562
23 5OKL PAM 3.57143
24 3B99 U51 3.57895
25 3O7U O7U 3.74707
26 5X3R 7Y3 3.90244
27 1PCA CIT 3.97022
28 6CB2 OLC 4.09556
29 6DIO CIT 4.1958
30 3A23 GAL 4.20168
31 1DB1 VDX 4.2471
32 5DX1 SFG 4.29799
33 3KFC 61X 4.34783
34 3L0E G58 4.34783
35 2QE4 JJ3 4.43548
36 1ZQ5 NAP 4.64396
37 1ZQ5 E04 4.64396
38 2VVM PRO 4.83193
39 4LED XXR 4.85075
40 4BIX ADP 5.03356
41 2MAS PIR 5.09554
42 2WT9 NIO 5.10638
43 2BHW NEX 5.17241
44 2EVL GAL SPH EIC 5.26316
45 1YMT DR9 5.28455
46 3KP6 SAL 5.29801
47 1XE7 GUN 5.41872
48 2TPS TPS 5.72687
49 6D5V FVY 5.98802
50 6D5J FV4 5.98802
51 3VMG 9CA 6.08696
52 1Q9I TEO 6.09244
53 1Q9I FAD 6.09244
54 4P7X AKG 6.16438
55 4P7X YCP 6.16438
56 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 6.18182
57 4K55 H6P 6.45161
58 4G86 BNT 6.72269
59 2WDQ CBE 6.95652
60 4YDX TCE 7.46269
61 1T0S BML 7.56302
62 2G3F IZC 7.83848
63 2QZT PLM 8.10811
64 3GZ9 D32 8.17844
65 4X6F 3XU 8.18505
66 5J32 IPM 8.18859
67 3EWC MCF 8.35579
68 3MKN DNB 8.86076
69 5XQL C2E 10.3093
70 1Y7P RIP 14.7982
71 4CQB MLI 16.3866
72 1P1M MET 31.7734
73 4MPO AMP 35.2941
74 4RZB NFQ 37.3068
75 4GBD MCF 45.4148
Pocket No.: 2; Query (leader) PDB : 4AQL; Ligand: TXC; 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: 4aql.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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