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 250 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 217 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 181 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: 36
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 7D4 0.473118 0.828947
13 ATP 0.468085 0.864865
14 AS 0.466667 0.78481
15 AQP 0.463158 0.864865
16 5FA 0.463158 0.864865
17 5F1 0.452381 0.684211
18 7D3 0.430108 0.828947
19 AP5 0.421053 0.84
20 ADP 0.421053 0.864865
21 B4P 0.421053 0.84
22 TAT 0.42 0.831169
23 AGS 0.414141 0.820513
24 PAP 0.414141 0.876712
25 ATR 0.414141 0.863014
26 SAP 0.414141 0.820513
27 25L 0.412844 0.853333
28 AV2 0.411765 0.815789
29 2AM 0.411111 0.837838
30 BA3 0.410526 0.84
31 CPA 0.40678 0.759036
32 3AM 0.406593 0.849315
33 A2D 0.404255 0.84
34 2A5 0.40404 0.842105
35 5AD 0.402439 0.742857
36 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: 16
This union binding pocket(no: 1) in the query (biounit: 4wp9.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AJ6 NGA 0.006596 0.46236 None
2 1QXA GLY GLY GLY 0.008284 0.45394 1.69492
3 1U4J MAN 0.02886 0.42474 1.69492
4 1O8B ABF 0.04124 0.41101 3.38983
5 4ZVF GAV 0.0003999 0.50745 3.48837
6 4G9N NGA 0.04949 0.40411 3.4965
7 4PPF FLC 0.03239 0.41761 5.64972
8 4G86 BNT 0.03521 0.42964 6.21469
9 1UPR 4IP 0.02067 0.43784 7.31707
10 2QV6 GTP 0.00001177 0.40128 7.9096
11 4OYA 1VE 0.00002971 0.47492 28.2486
12 1CS4 101 0.0000000001533 0.64286 36.1582
13 1CS4 FOK 0.0000000001533 0.64286 36.1582
14 2BW7 APC 0.00000000295 0.60292 41.2429
15 2BW7 ECS 0.000000002957 0.59824 41.2429
16 1YBU APC 0.000000398 0.40632 47.4576
17 2G30 ALA ALA PHE 0.001064 0.49902 50
Pocket No.: 2; Query (leader) PDB : 4WP9; Ligand: ZDA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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