-->
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 293 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 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[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 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 DA 0.505747 0.826667
8 D5M 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 ATP 0.468085 0.864865
14 HEJ 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 T99 0.42 0.831169
24 TAT 0.42 0.831169
25 PAP 0.414141 0.876712
26 AGS 0.414141 0.820513
27 ATR 0.414141 0.863014
28 SAP 0.414141 0.820513
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: 83
This union binding pocket(no: 1) in the query (biounit: 4wp9.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 4KGM ATP None
2 3WBZ ATP None
3 3AJ6 NGA None
4 1HBK COA None
5 3MEH THP None
6 2X2T GAL NGA None
7 5NNT DPV None
8 2BOS GLA GAL GLC None
9 2BOS GLA GAL None
10 2GBB CIT None
11 4OWK NGA None
12 1QXA GLY GLY GLY 1.69492
13 1U4J MAN 1.69492
14 1BCJ NGA 1.94805
15 1SL6 GAL NDG FUC 2.25989
16 3VPQ GSH 2.25989
17 2ZQO NGA 2.30769
18 5URY PAM 2.73973
19 4EKQ NPO 3.38983
20 1O8B ABF 3.38983
21 1XDN ATP 3.38983
22 4ZVF GAV 3.48837
23 4G9N NGA 3.4965
24 1PDZ PGA 3.9548
25 5OSW DIU 3.9548
26 3QTP 2PG 3.9548
27 5E9G GLV 3.9548
28 4WH9 3M8 3.9548
29 3KO0 TFP 3.9604
30 6EOM ALA LYS 4.51977
31 3A23 GAL 4.51977
32 1H5R THM 4.51977
33 1QH9 LAC 4.51977
34 6F5W KG1 4.51977
35 2J6U DGT 5.08475
36 5OM2 DXT 5.08475
37 4M1U A2G MBG 5.64972
38 4ZGR NGA GAL 5.64972
39 4PPF FLC 5.64972
40 2D24 XYS XYS 6.21469
41 1ICV NIO 6.21469
42 4G86 BNT 6.21469
43 1JS8 MAN MAN BMA 6.21469
44 1ION ADP 6.21469
45 3WFD AXO 6.22222
46 1JZN BGC GAL 6.66667
47 2JC9 ADN 6.77966
48 5DQW ADP 7.109
49 1UPR 4IP 7.31707
50 4ZES MMA 7.48299
51 2QV6 GTP 7.9096
52 6CGN DA 7.9096
53 1UOU CMU 7.9096
54 1XPJ TLA 7.93651
55 5UGW GSH 8
56 6H8S FSZ 8.47458
57 5EY0 GTP 8.47458
58 3W2W ATP 9.03955
59 5Y4R C2E 9.03955
60 4WEI GLC GAL 9.60452
61 4OUJ LBT 9.60452
62 3CH8 PRO GLN PRO VAL ASP SER TRP VAL 9.60452
63 4LO2 GAL BGC 10.2041
64 6G9I CXX 10.7143
65 2IDV M7G 10.7345
66 5X7Q ACR 10.7345
67 1KNM LAT 10.7692
68 3NBC LAT 10.8108
69 2Z49 AMG 12.4294
70 2Z48 NGA 12.4294
71 3E70 GDP 12.9944
72 5C9P FUC 14.1243
73 3LEV ATP 15.2542
74 2HZL PYR 19.209
75 1GU3 BGC BGC BGC BGC BGC 19.4631
76 5M37 9SZ 19.774
77 3X01 AMP 22.0339
78 4OYA 1VE 28.2486
79 1CS4 101 36.1582
80 1CS4 FOK 36.1582
81 2BW7 APC 41.2429
82 2BW7 ECS 41.2429
83 1YBU APC 47.4576
84 2G30 ALA ALA PHE 50
Pocket No.: 2; Query (leader) PDB : 4WP9; Ligand: ZDA; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 4wp9.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 5TVI O8N None
2 3HO6 IHP 1.69492
3 5BXV MGP 2.25989
4 3KP6 SAL 3.31126
5 3RV5 DXC 3.37079
6 2R5V HHH 3.38983
7 1TLG GAL 6.4
8 5ZCO CHD 11.8644
9 5Z84 CHD 11.8644
10 1NU4 MLA 19.774
APoc FAQ
Feedback