Receptor
PDB id Resolution Class Description Source Keywords
1PU7 1.93 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF H.PYLORI 3-METHYLADENINE DNA GLYCOSYLAS BOUND TO 3,9-DIMETHYLADENINE HELICOBACTER PYLORI HELIX-HAIRPIN-HELIX 3-METHYLADENINE BASE EXCISION REPAIR GLYCOSYLASE HYDROLASE
Ref.: CRYSTAL STRUCTURES OF 3-METHYLADENINE DNA GLYCOSYLA AND THE RECOGNITION OF ALKYLATED BASES EMBO J. V. 22 4898 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
39A A:219;
B:220;
Valid;
Valid;
none;
none;
Ki = 0.8 mM
164.188 C7 H10 N5 Cn1cn...
BME A:983;
B:983;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PU7 1.93 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF H.PYLORI 3-METHYLADENINE DNA GLYCOSYLAS BOUND TO 3,9-DIMETHYLADENINE HELICOBACTER PYLORI HELIX-HAIRPIN-HELIX 3-METHYLADENINE BASE EXCISION REPAIR GLYCOSYLASE HYDROLASE
Ref.: CRYSTAL STRUCTURES OF 3-METHYLADENINE DNA GLYCOSYLA AND THE RECOGNITION OF ALKYLATED BASES EMBO J. V. 22 4898 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 1PU7 Ki = 0.8 mM 39A C7 H10 N5 Cn1cnc2c1[....
2 1PU8 Ki = 0.8 mM EA1 C7 H5 N5 c1cn2cnc3c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 1PU7 Ki = 0.8 mM 39A C7 H10 N5 Cn1cnc2c1[....
2 1PU8 Ki = 0.8 mM EA1 C7 H5 N5 c1cn2cnc3c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 1PU7 Ki = 0.8 mM 39A C7 H10 N5 Cn1cnc2c1[....
2 1PU8 Ki = 0.8 mM EA1 C7 H5 N5 c1cn2cnc3c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 39A; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 39A 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PU7; Ligand: 39A; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 1pu7.bio2) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5K52 OCD 0.02033 0.40117 3.21101
2 2AE2 NAP 0.01726 0.42627 3.66972
3 2AE2 PTO 0.01726 0.42627 3.66972
4 2I4O ATP 0.008826 0.41432 4.58716
5 3RM4 3RM 0.04163 0.41512 5.04587
6 4IGH 1EA 0.0293 0.40569 5.04587
7 4IGH ORO 0.0293 0.40569 5.04587
8 4IGH FMN 0.0293 0.40569 5.04587
9 3QCP FAD 0.03653 0.4051 5.04587
10 16PK BIS 0.04368 0.40505 5.9633
11 3NT6 FAD 0.02257 0.41431 6.42202
12 1GET NAP 0.02872 0.43135 6.88073
13 1GET FAD 0.02766 0.43135 6.88073
14 5MEX SZZ 0.04331 0.4095 6.88073
15 5MEX PAP 0.02066 0.4095 6.88073
16 5VZ0 2BA 0.02645 0.40544 6.88073
17 1XDY MTE 0.007068 0.41365 7.33945
18 1OLM VTQ 0.0235 0.40374 7.33945
19 4WT2 3UD 0.02332 0.40066 8.57143
20 3MPI FAD 0.04181 0.42077 9.63303
21 3FMI KAP 0.005999 0.42666 10.3586
22 1GSA GSH 0.005762 0.41252 11.9266
23 3ZIA ADP 0.001414 0.45136 13.1148
24 1N8V BDD 0.0336 0.40465 15.1786
25 5K2M ADP 0.002813 0.44367 28.3019
Pocket No.: 2; Query (leader) PDB : 1PU7; Ligand: 39A; Similar sites found: 30
This union binding pocket(no: 2) in the query (biounit: 1pu7.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Y2H SAH 0.02251 0.40851 None
2 5X80 SAL 0.01747 0.40232 None
3 5HGR 45D 0.01493 0.40703 1.83486
4 5KVA SAM 0.03712 0.40764 2.29358
5 2V95 HCY 0.005964 0.43211 2.75229
6 5U8U FAD 0.01786 0.44273 3.21101
7 4RVU NDP 0.04359 0.40576 3.21101
8 4AZW SAM 0.002797 0.43814 3.66972
9 2EV9 SKM 0.00245 0.43543 5.04587
10 2EV9 NAP 0.00245 0.43543 5.04587
11 5AMH EF2 0.0207 0.41603 5.6
12 3L4S NAD 0.009683 0.42125 5.9633
13 3L4S 3PG 0.0101 0.42125 5.9633
14 3WCA FPS 0.01612 0.41159 5.9633
15 5AZ1 NDP 0.006428 0.40042 5.9633
16 2RGX AP5 0.02114 0.41639 6.31068
17 2WK9 PLG 0.006227 0.42165 6.88073
18 2WK9 PLP 0.006732 0.41276 6.88073
19 5D9X GSH 0.0116 0.40516 7.79817
20 5IR4 ZPE 0.01148 0.42698 9.63303
21 3MPI GRA 0.02108 0.40571 9.63303
22 3FS1 MYR 0.0125 0.41591 11.4679
23 2QZO KN1 0.01785 0.41543 12.844
24 2QA8 GEN 0.02053 0.41508 12.844
25 3UUD EST 0.02038 0.41326 12.844
26 4TV1 36M 0.02121 0.41217 12.844
27 5DXE EST 0.02507 0.40469 12.844
28 4MG9 27K 0.01714 0.4162 13.3028
29 5HYR EST 0.0225 0.41145 13.3028
30 4YSX EPH 0.004965 0.4252 18.3486
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