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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;
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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 253 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 209 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 173 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 with APoc: 67
This union binding pocket(no: 1) in the query (biounit: 1pu7.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5HVA DUP None
2 5HX1 UMP None
3 2QES ADE None
4 5X80 SAL None
5 3N2S FMN 1.37615
6 5XJ7 87O 1.49254
7 2AF6 BRU 1.83486
8 5HDJ FMN 2.75229
9 1RX0 FAD 2.75229
10 1BKJ FMN 3.21101
11 5K52 OCD 3.21101
12 2VDY HCY 3.66972
13 3LLI FAD 3.66972
14 2AE2 PTO 3.66972
15 2AE2 NAP 3.66972
16 2NVA PL2 3.66972
17 5ZCT ANP 3.66972
18 5H62 UDP 3.66972
19 2UXI G50 3.80952
20 5IKI A9H 4.12844
21 1I7L ATP 4.12844
22 1B4U DHB 4.31655
23 3T58 FAD 4.58716
24 2I4O ATP 4.58716
25 4ZY1 4U5 4.58716
26 3RM4 3RM 5.04587
27 4ZB8 GDS 5.04587
28 4IGH FMN 5.04587
29 4IGH 1EA 5.04587
30 4IGH ORO 5.04587
31 3QCP FAD 5.04587
32 4OI4 ATP 5.50459
33 1LPD ADE 5.50459
34 5KMS FAD 5.50459
35 5A1T OXM 5.9633
36 16PK BIS 5.9633
37 5LU5 M7P 6.09137
38 1PK8 ATP 6.16114
39 3NT6 FAD 6.42202
40 3NTD FAD 6.42202
41 3NTA FAD 6.42202
42 5IM3 DTP 6.42202
43 4H03 ATP 6.42202
44 4H03 LAR 6.42202
45 1GET FAD 6.88073
46 5MEX PAP 6.88073
47 5MEX SZZ 6.88073
48 4Q86 AMP 6.88073
49 5VZ0 2BA 6.88073
50 4NVQ SAH 6.88073
51 1XDY MTE 7.33945
52 1OLM VTQ 7.33945
53 2HFP NSI 8.25688
54 4WT2 3UD 8.57143
55 6B5G CQY 8.7156
56 6B5G NAD 8.7156
57 3MPI FAD 9.63303
58 3IAL PR8 10.0917
59 1WPV HIS 10.2041
60 4Y9J UCC 10.5505
61 5H5O PCG 11.6279
62 1GSA GSH 11.9266
63 3ZIA ADP 13.1148
64 4MG9 27K 13.3028
65 4BG4 ARG 14.2202
66 5K2M ADP 28.3019
67 5OLK DTP 31.1927
Pocket No.: 2; Query (leader) PDB : 1PU7; Ligand: 39A; Similar sites found with APoc: 52
This union binding pocket(no: 2) in the query (biounit: 1pu7.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 4Q5M ROC None
2 4Y30 49L None
3 4Y30 SAH None
4 4GQY AMP None
5 5HGR 45D 1.83486
6 5KVA SAM 2.29358
7 3RY9 1CA 2.29358
8 2V95 HCY 2.75229
9 5U8U FAD 3.21101
10 3V66 D3A 3.21101
11 4RVU NDP 3.21101
12 1MO9 KPC 3.66972
13 4AZW SAM 3.66972
14 4XDY NAI 3.66972
15 1MVN FMN 4.30622
16 3RMK BML 4.58716
17 2EV9 NAP 5.04587
18 2EV9 SKM 5.04587
19 3OTI C0T 5.04587
20 4QTU SAM 5.28846
21 5N0J FAD 5.50459
22 5AMH EF2 5.6
23 3L4S NAD 5.9633
24 3L4S 3PG 5.9633
25 3WCA FPS 5.9633
26 5AZ1 NDP 5.9633
27 3L9R L9Q 6.12245
28 2RGX AP5 6.31068
29 2WK9 PLG 6.88073
30 2WK9 PLP 6.88073
31 5D9X GSH 7.79817
32 2PRG BRL 8.25688
33 5LLB 6YZ 9.63303
34 3MPI GRA 9.63303
35 6C6O ENG 9.63303
36 5VO3 SIN 10.0917
37 5VN0 NAI 11.0092
38 3FS1 MYR 11.4679
39 5ZCO PSC 11.5646
40 4OHU NAD 12.3853
41 4OHU 2TK 12.3853
42 2QZO KN1 12.844
43 2QA8 GEN 12.844
44 3UUD EST 12.844
45 4TV1 36M 12.844
46 5WGQ EST 12.844
47 5WGD EST 12.844
48 5DXE EST 12.844
49 5HYR EST 13.3028
50 2HJ3 FAD 16
51 4YSX EPH 18.3486
52 2A2X NA9 26.4706
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