Receptor
PDB id Resolution Class Description Source Keywords
4WP9 1.38 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF ADENYLYL CYCLASE MA1120 FROM MYCOBACTER BOUND TO 2'5'-DD-3'-ATP, CALCIUM AND MAGNESIUM ION MYCOBACTERIUM AVIUM 2-prime 5-prime -DD-3-prime -ATP P-SITE INHIBITOR ADENYLYL CYCLASE LYASE
Ref.: AUTOINHIBITORY MECHANISM AND ACTIVITY-RELATED STRUC CHANGES IN A MYCOBACTERIAL ADENYLYL CYCLASE J.STRUCT.BIOL. V. 190 304 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:305;
B:303;
A:304;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
MG B:302;
A:302;
A:301;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
ZDA B:301;
A:303;
Valid;
Valid;
none;
none;
submit data
475.182 C10 H16 N5 O11 P3 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WP9 1.38 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF ADENYLYL CYCLASE MA1120 FROM MYCOBACTER BOUND TO 2'5'-DD-3'-ATP, CALCIUM AND MAGNESIUM ION MYCOBACTERIUM AVIUM 2-prime 5-prime -DD-3-prime -ATP P-SITE INHIBITOR ADENYLYL CYCLASE LYASE
Ref.: AUTOINHIBITORY MECHANISM AND ACTIVITY-RELATED STRUC CHANGES IN A MYCOBACTERIAL ADENYLYL CYCLASE J.STRUCT.BIOL. V. 190 304 2015
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 5D0E - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
2 5D0H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 4WPA - PPV H4 O7 P2 OP(=O)(O)O....
4 4WP8 - ZDA C10 H16 N5 O11 P3 C[C@@H]1[C....
5 4WP9 - ZDA C10 H16 N5 O11 P3 C[C@@H]1[C....
6 5D0G - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 5D0E - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
2 5D0H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 4WPA - PPV H4 O7 P2 OP(=O)(O)O....
4 4WP8 - ZDA C10 H16 N5 O11 P3 C[C@@H]1[C....
5 4WP9 - ZDA C10 H16 N5 O11 P3 C[C@@H]1[C....
6 5D0G - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 5D0E - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
2 5D0H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 4WPA - PPV H4 O7 P2 OP(=O)(O)O....
4 4WP8 - ZDA C10 H16 N5 O11 P3 C[C@@H]1[C....
5 4WP9 - ZDA C10 H16 N5 O11 P3 C[C@@H]1[C....
6 5D0G - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZDA; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 ZDA 1 1
2 103 0.767123 0.970588
3 DTP 0.577778 0.853333
4 101 0.566265 0.851351
5 DAT 0.533333 0.853333
6 DDS 0.526882 0.826667
7 D5M 0.505747 0.826667
8 DA 0.505747 0.826667
9 3L1 0.481481 0.723684
10 3D1 0.481481 0.723684
11 3AT 0.479167 0.864865
12 7D4 0.473118 0.828947
13 HEJ 0.468085 0.864865
14 ATP 0.468085 0.864865
15 AS 0.466667 0.78481
16 AQP 0.463158 0.864865
17 5FA 0.463158 0.864865
18 5F1 0.452381 0.684211
19 7D3 0.430108 0.828947
20 B4P 0.421053 0.84
21 ADP 0.421053 0.864865
22 AP5 0.421053 0.84
23 TAT 0.42 0.831169
24 T99 0.42 0.831169
25 SAP 0.414141 0.820513
26 AGS 0.414141 0.820513
27 ATR 0.414141 0.863014
28 PAP 0.414141 0.876712
29 25L 0.412844 0.853333
30 AV2 0.411765 0.815789
31 2AM 0.411111 0.837838
32 BA3 0.410526 0.84
33 6YZ 0.407767 0.842105
34 CPA 0.40678 0.759036
35 3AM 0.406593 0.849315
36 A2D 0.404255 0.84
37 2A5 0.40404 0.842105
38 5AD 0.402439 0.742857
39 7D5 0.4 0.802632
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WP9; Ligand: ZDA; 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: 4wp9.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WP9; Ligand: ZDA; 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: 4wp9.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback