Receptor
PDB id Resolution Class Description Source Keywords
4lhm 1.52 Å EC: 2.4.2.4 THYMIDINE PHOSPHORYLASE FROM E.COLI WITH 3'-AZIDO-3'-DEOXYTH ESCHERICHIA COLI TRANSFERASE
Ref.: 3'-AZIDOTHYMIDINE IN THE ACTIVE SITE OF ESCHERICHIA THYMIDINE PHOSPHORYLASE: THE PECULIARITY OF THE BIN THE BASIS OF X-RAY STUDY. ACTA CRYSTALLOGR.,SECT.D V. 70 1155 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:505;
A:504;
A:506;
A:507;
A:503;
A:501;
A:502;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
AZZ A:510;
 Valid;
 none;
 Ki = 0.68 mM
267.241 C10 H13 N5 O4 CC1=C...
GOL A:508;
A:509;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LHM 1.52 Å EC: 2.4.2.4 THYMIDINE PHOSPHORYLASE FROM E.COLI WITH 3'-AZIDO-3'-DEOXYTH ESCHERICHIA COLI TRANSFERASE
Ref.: 3'-AZIDOTHYMIDINE IN THE ACTIVE SITE OF ESCHERICHIA THYMIDINE PHOSPHORYLASE: THE PECULIARITY OF THE BIN THE BASIS OF X-RAY STUDY. ACTA CRYSTALLOGR.,SECT.D V. 70 1155 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4LHM Ki = 0.68 mM AZZ C10 H13 N5 O4 CC1=CN(C(=....
2 4YYY - URI C9 H12 N2 O6 C1=CN(C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4LHM Ki = 0.68 mM AZZ C10 H13 N5 O4 CC1=CN(C(=....
2 4YYY - URI C9 H12 N2 O6 C1=CN(C(=O....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LHM Ki = 0.68 mM AZZ C10 H13 N5 O4 CC1=CN(C(=....
2 4YYY - URI C9 H12 N2 O6 C1=CN(C(=O....
3 1BRW - URA C4 H4 N2 O2 C1=CNC(=O)....
4 2WK6 Ki = 0.48 mM IUR C4 H3 I N2 O2 C1=C(C(=O)....
5 2J0F - TDR C5 H6 N2 O2 CC1=CNC(=O....
6 1UOU Ki = 20 nM CMU C9 H11 Cl N4 O2 [H]/N=C1/C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AZZ; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 AZZ 1 1
2 ATM 0.728571 0.88
3 AZD 0.693333 0.868421
4 ABT 0.621951 0.846154
5 THM 0.609375 0.857143
6 LLT 0.609375 0.857143
7 T3P 0.549296 0.824324
8 0DN 0.544118 0.816901
9 TMP 0.5 0.789474
10 TXS 0.486842 0.797297
11 T3S 0.474359 0.797297
12 FDM 0.474359 0.759494
13 NYM 0.474359 0.792208
14 TYD 0.469136 0.779221
15 THP 0.468354 0.8
16 TBD 0.457831 0.772152
17 Z5A 0.452174 0.785714
18 TTP 0.447059 0.779221
19 ATY 0.436782 0.759494
20 2DT 0.428571 0.789474
21 TTP MG 0.425287 0.824324
22 DAU 0.412371 0.772152
23 WMJ 0.408602 0.8125
24 9RC 0.4 0.771084
Similar Ligands (3D)
Ligand no: 1; Ligand: AZZ; Similar ligands found: 76
No: Ligand Similarity coefficient
1 UM3 0.9273
2 5BT 0.9225
3 SCT 0.9144
4 B86 0.9143
5 MCY 0.9112
6 5UD 0.9105
7 F01 0.9095
8 EZN 0.9086
9 DUR 0.9066
10 M0Y 0.9055
11 U3P 0.9050
12 3D1 0.9048
13 DCZ 0.9023
14 SGP 0.9010
15 UA3 0.8991
16 AHU 0.8989
17 ZAS 0.8980
18 THU 0.8946
19 2GD 0.8943
20 ADN 0.8933
21 TMC 0.8916
22 5MD 0.8902
23 QQX 0.8901
24 B2T 0.8899
25 URI 0.8891
26 TH4 0.8876
27 GMP 0.8861
28 3AD 0.8859
29 2GE 0.8852
30 AQ1 0.8841
31 1SF 0.8829
32 5BX 0.8827
33 MTA 0.8826
34 101 0.8823
35 IAG 0.8819
36 NWQ 0.8815
37 5CD 0.8815
38 3RP 0.8810
39 MN QAY 0.8793
40 MDR 0.8785
41 FHI 0.8783
42 6DE 0.8782
43 ACK 0.8782
44 1XS 0.8777
45 5AE 0.8770
46 NWW 0.8767
47 28A 0.8757
48 272 0.8750
49 5N5 0.8742
50 QQY 0.8741
51 UA2 0.8738
52 WOE 0.8731
53 IMH 0.8717
54 AV4 0.8716
55 ZYW 0.8698
56 1ZC 0.8696
57 ZEB 0.8695
58 IK1 0.8691
59 M0Z 0.8688
60 683 0.8674
61 RPP 0.8670
62 6J3 0.8668
63 5FD 0.8657
64 CJZ 0.8653
65 TCL 0.8650
66 MUK 0.8648
67 UMP 0.8647
68 PRH 0.8637
69 X11 0.8630
70 GA2 0.8612
71 XEV 0.8606
72 2FA 0.8600
73 BBY 0.8580
74 7VF 0.8577
75 5I5 0.8574
76 5JT 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LHM; Ligand: AZZ; 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: 4lhm.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4LHM; Ligand: AZZ; 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: 4lhm.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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