Receptor
PDB id Resolution Class Description Source Keywords
1PVS 2.4 Å EC: 3.2.2.21 3-METHYLADENINE GLCOSYLASE II(ALKA) HYPOXANTHINE COMPLEX ESCHERICHIA COLI ALKA HYPOXANTHINE DNA GLYCOSYLASE DNA REPAIR REACTION- PRODUCT COMPLEX HYDROLASE
Ref.: 3-METHYLADENINE-DNA GLYCOSYLASE II: THE CRYSTAL STRUCTURE OF AN ALKA-HYPOXANTHINE COMPLEX SUGGESTS THE POSSIBILITY OF PRODUCT INHIBITION. BIOCONJUG.CHEM. V. 13 403 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7HP A:800;
B:700;
Valid;
Valid;
none;
none;
submit data
136.111 C5 H4 N4 O c1c2c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PVS 2.4 Å EC: 3.2.2.21 3-METHYLADENINE GLCOSYLASE II(ALKA) HYPOXANTHINE COMPLEX ESCHERICHIA COLI ALKA HYPOXANTHINE DNA GLYCOSYLASE DNA REPAIR REACTION- PRODUCT COMPLEX HYDROLASE
Ref.: 3-METHYLADENINE-DNA GLYCOSYLASE II: THE CRYSTAL STRUCTURE OF AN ALKA-HYPOXANTHINE COMPLEX SUGGESTS THE POSSIBILITY OF PRODUCT INHIBITION. BIOCONJUG.CHEM. V. 13 403 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1PVS - 7HP C5 H4 N4 O c1c2c(c(nc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1PVS - 7HP C5 H4 N4 O c1c2c(c(nc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1PVS - 7HP C5 H4 N4 O c1c2c(c(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7HP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7HP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PVS; Ligand: 7HP; Similar sites found: 72
This union binding pocket(no: 1) in the query (biounit: 1pvs.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OGD RIP 0.001158 0.43645 None
2 1PA9 CSN 0.02161 0.40594 None
3 1D9I 00P 0.0462 0.40793 1.41844
4 3P3G UKW 0.005163 0.41528 1.77305
5 3P3G 3P3 0.005163 0.41528 1.77305
6 4AP3 FAD 0.03452 0.41034 1.77305
7 4AP3 NAP 0.03452 0.41034 1.77305
8 1UPA TPP 0.04581 0.40515 1.77305
9 4LXQ FON 0.0257 0.40466 1.82482
10 4LXQ TYD 0.0257 0.40466 1.82482
11 1SAZ ACP 0.008236 0.4327 2.12766
12 4MO2 FDA 0.04919 0.42664 2.12766
13 4PFW MAN MAN BMA BMA BMA BMA 0.02531 0.40401 2.12766
14 1L1E SAH 0.02893 0.40206 2.12766
15 3EWP APR 0.02395 0.42889 2.25989
16 1NJR XYL 0.01253 0.44473 2.48227
17 2VHJ ADP 0.008478 0.41628 2.48227
18 4Q9N NAI 0.03276 0.41334 2.48227
19 2TPI ILE VAL 0.01394 0.41471 2.62009
20 3OIG NAD 0.04656 0.40316 2.63158
21 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 0.02916 0.42424 2.69058
22 1G63 FMN 0.006225 0.4244 2.76243
23 2QPU QPU 0.02 0.40891 2.83688
24 1LDN FBP 0.004117 0.40386 2.83688
25 4YFY 1YJ 0.008229 0.43133 3.14961
26 1AKV FMN 0.005521 0.4476 3.40136
27 1PI5 SM2 0.009836 0.44127 3.5461
28 2OI2 DP6 0.00233 0.41719 3.5461
29 2QEN ADP 0.01867 0.40932 3.5461
30 4XTX 590 0.01757 0.40569 3.7037
31 1XDY MTE 0.003015 0.46629 3.90071
32 3CTY FAD 0.01183 0.44117 3.90071
33 3Q3H UDP 0.003638 0.43564 3.90071
34 4K5S FAD 0.03559 0.41501 3.90071
35 1V59 FAD 0.03354 0.41081 3.90071
36 5JFL NAD 0.03208 0.40509 4.25532
37 4O97 NTX 0.03591 0.40308 4.56432
38 3WQT ANP 0.01619 0.42928 4.60993
39 2IMG MLT 0.002559 0.43769 4.63576
40 3IA4 MTX 0.009144 0.43926 4.93827
41 4KOT CE3 0.03451 0.40132 4.93827
42 1RYI FAD 0.01659 0.43687 5.31915
43 1KPH SAH 0.02367 0.4092 5.31915
44 4UZI IMD 0.004356 0.40359 5.31915
45 1Q3Q ANP 0.00339 0.40347 5.31915
46 4C2G ALA ALA ALA ALA 0.006606 0.40416 6.02837
47 1WUU GLA 0.02255 0.40132 6.02837
48 4C2C ALA ALA ALA 0.004456 0.40066 6.02837
49 4C0R GDS 0.005188 0.44996 6.04839
50 1QXO FMN 0.01112 0.40551 6.38298
51 4RKK GLC GLC GLC GLC GLC GLC 0.01072 0.40345 6.38298
52 2WCV FUC 0.001176 0.41206 6.42857
53 4YRY FAD 0.0273 0.44658 6.73759
54 1X87 NAD 0.01062 0.40116 7.0922
55 4TTS 6DD 0.02674 0.40011 7.0922
56 4J7H TLO 0.02041 0.40406 7.44681
57 1VPV PLM 0.026 0.41112 7.80142
58 3NK7 SAM 0.01458 0.4093 9.02527
59 4A34 FUL 0.001207 0.43055 9.52381
60 4XYM COA 0.03103 0.40769 10.2837
61 4ZSD 7I6 0.003247 0.40476 10.9756
62 3HY3 10F 0.04826 0.41495 11.33
63 5TVF PUT 0.001873 0.43921 11.7021
64 4BUZ OCZ 0.02794 0.41016 12.1951
65 4BUZ OAD 0.02794 0.41016 12.1951
66 4BUZ NAD 0.02456 0.41016 12.1951
67 4IO2 GLU 0.01487 0.41439 12.5
68 3TEG DAH 0.004711 0.4304 13.8298
69 1WPQ NAD 0.01077 0.40351 13.8298
70 3SIG AR6 0.006592 0.40117 14.0794
71 3W2W ATP 0.01305 0.40702 17.3759
72 5EYP GDP 0.01983 0.40142 20.922
Pocket No.: 2; Query (leader) PDB : 1PVS; Ligand: 7HP; Similar sites found: 34
This union binding pocket(no: 2) in the query (biounit: 1pvs.bio2) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZVF GAV 0.02145 0.40704 None
2 5UIU 8CG 0.03909 0.40832 1.06383
3 4HA9 NDP 0.03277 0.40302 2.81124
4 1OZH HE3 0.03742 0.42339 2.83688
5 2RGJ FAD 0.04655 0.40496 2.83688
6 2Q28 TPP 0.01438 0.40331 2.83688
7 1SW1 PBE 0.009518 0.40393 2.90909
8 1FAO 4IP 0.01458 0.41673 3.1746
9 1B7A OPE 0.004804 0.44338 3.22581
10 1UJ2 C5P 0.04888 0.40221 3.57143
11 3F9W SAH 0.03004 0.41929 3.61446
12 3UYK 0CX 0.005942 0.4628 3.90071
13 1MO9 FAD 0.03001 0.43041 3.90071
14 1MO9 KPC 0.03532 0.42959 3.90071
15 1P31 EPU 0.008465 0.42206 4.21053
16 1P3D UMA 0.01126 0.42195 4.21053
17 2JLB UDM 0.02589 0.40276 4.25532
18 2BFR ADP 0.002572 0.46275 4.6875
19 3UEC ALA ARG TPO LYS 0.009205 0.41537 4.79452
20 3OIX FMN 0.04866 0.40032 4.96454
21 3D36 ADP 0.04368 0.40885 6.96721
22 2E5V FAD 0.04236 0.40651 7.0922
23 2C3H GLC GLC 0.0009898 0.47172 7.14286
24 4USI ATP 0.01538 0.41378 7.14286
25 5LW0 AR6 0.01339 0.41635 7.35931
26 2V7Q ADP 0.03143 0.41046 8.86525
27 1W0J ADP BEF 0.0364 0.408 8.86525
28 1OS1 PYR 0.04226 0.41041 9.92908
29 1OS1 ATP 0.04049 0.41041 9.92908
30 3MX2 TTP 0.02393 0.40157 10.6383
31 4OI4 ATP 0.04711 0.41422 12.1739
32 4KFU ACP 0.0143 0.40431 13.2075
33 3CIP ATP 0.04986 0.40503 14.0625
34 4ELG 52J 0.03713 0.4051 20.4819
Feedback