Receptor
PDB id Resolution Class Description Source Keywords
4WP8 1.65 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF ADENYLYL CYCLASE MA1120 FROM MYCOBACTER IN COMPLEX WITH 2'5'-DD-3'-ATP AND MANGANESE ION MYCOBACTERIUM AVIUM ADENYLYL CYCLASE 2-prime 5-prime -DD-3-prime -ATP 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
ZDA B:302;
A:303;
 Valid;
Valid;
 Atoms found MORE than expected: % Diff = 2;
none;
 submit data
475.182 C10 H16 N5 O11 P3 C[C@@...
CL A:302;
B:303;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
MN A:301;
B:301;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
54.938 Mn [Mn+2...
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 319 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 271 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 223 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 (2D)
Ligand no: 1; Ligand: ZDA; Similar ligands found: 40
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 3D1 0.481481 0.723684
10 3L1 0.481481 0.723684
11 3AT 0.479167 0.864865
12 DZ4 0.474227 0.831169
13 7D4 0.473118 0.828947
14 ATP 0.468085 0.864865
15 HEJ 0.468085 0.864865
16 AS 0.466667 0.78481
17 AQP 0.463158 0.864865
18 5FA 0.463158 0.864865
19 5F1 0.452381 0.684211
20 CUU 0.4375 0.864865
21 7D3 0.430108 0.828947
22 ADP 0.421053 0.864865
23 B4P 0.421053 0.84
24 AP5 0.421053 0.84
25 TAT 0.42 0.831169
26 T99 0.42 0.831169
27 AGS 0.414141 0.820513
28 ATR 0.414141 0.863014
29 PAP 0.414141 0.876712
30 25L 0.412844 0.853333
31 AV2 0.411765 0.815789
32 2AM 0.411111 0.837838
33 BA3 0.410526 0.84
34 6YZ 0.407767 0.842105
35 CPA 0.40678 0.759036
36 3AM 0.406593 0.849315
37 A2D 0.404255 0.84
38 2A5 0.40404 0.842105
39 5AD 0.402439 0.742857
40 7D5 0.4 0.802632
Similar Ligands (3D)
Ligand no: 1; Ligand: ZDA; Similar ligands found: 0
No: Ligand Similarity coefficient
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