Receptor
PDB id Resolution Class Description Source Keywords
4BMX 1.76 Å EC: 3.2.2.9 NATIVE STRUCTURE OF FUTALOSINE HYDROLASE OF HELICOBACTER PYLORI STRAIN 26695 HELICOBACTER PYLORI HYDROLASE
Ref.: STRUCTURAL ENZYMOLOGY OF HELICOBACTER PYLORI METHYLTHIOADENOSINE NUCLEOSIDASE IN THE FUTALOSINE ACTA CRYSTALLOGR.,SECT.D V. 70 177 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADE B:1232;
Valid;
none;
submit data
135.127 C5 H5 N5 c1[nH...
TRS B:1233;
A:1232;
Invalid;
Invalid;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BMX 1.76 Å EC: 3.2.2.9 NATIVE STRUCTURE OF FUTALOSINE HYDROLASE OF HELICOBACTER PYLORI STRAIN 26695 HELICOBACTER PYLORI HYDROLASE
Ref.: STRUCTURAL ENZYMOLOGY OF HELICOBACTER PYLORI METHYLTHIOADENOSINE NUCLEOSIDASE IN THE FUTALOSINE ACTA CRYSTALLOGR.,SECT.D V. 70 177 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4BMZ - MTA C11 H15 N5 O3 S CSC[C@@H]1....
2 4BMX - ADE C5 H5 N5 c1[nH]c2c(....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4WKP - 3QA C17 H27 N5 O3 S c1c(c2c([n....
2 4YNB Ki = 0.043 nM 4EH C16 H19 N7 O S c1cnc(cn1)....
3 4FFS Kd = 36 pM BIG C16 H25 N5 O S CCCCSC[C@H....
4 3NM6 - TRS C4 H12 N O3 C(C(CO)(CO....
5 4WKN Ki = 0.19 nM TDI C13 H19 N5 O S CSC[C@H]1C....
6 4OY3 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
7 5KB3 Kd = 570 pM 4CT C18 H20 Cl N5 O S c1cc(ccc1S....
8 4YO8 Ki = 0.03 nM 4EZ C14 H23 N5 O CCCCCCN(Cc....
9 4P54 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
10 3NM5 - FMC C10 H13 N5 O4 c1nc2c(c(n....
11 4WKO Ki = 0.34 nM GMD C16 H25 N5 O2 S c1c(c2c([n....
12 4OJT - ADE C5 H5 N5 c1[nH]c2c(....
13 4BMZ - MTA C11 H15 N5 O3 S CSC[C@@H]1....
14 4BMX - ADE C5 H5 N5 c1[nH]c2c(....
50% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DF9 - DF9 C19 H23 N5 O S c1ccc(cc1)....
2 4F1W - ADE C5 H5 N5 c1[nH]c2c(....
3 1Y6Q Ki = 2 pM TDI C13 H19 N5 O S CSC[C@H]1C....
4 4YML Ki = 4.5 nM 4F0 C13 H19 N5 O S CSC[C@@H]1....
5 1NC3 Ki = 10 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
6 4WKC Ki = 0.2 pM BIG C16 H25 N5 O S CCCCSC[C@H....
7 1JYS Ki = 300 uM ADE C5 H5 N5 c1[nH]c2c(....
8 4F2W Ki = 5 pM TDI C13 H19 N5 O S CSC[C@H]1C....
9 1NC1 Ki = 0.75 uM MTH C12 H16 N4 O3 S CSC[C@@H]1....
10 1Z5N Ki = 300 uM ADE C5 H5 N5 c1[nH]c2c(....
11 4F2P Ki = 5 pM 2EL C16 H25 N5 O3 S c1c(c2c([n....
12 1Y6R Ki = 77 pM MTM C12 H19 N5 O2 S CSC[C@@H]1....
13 4F3C Ki = 1.5 pM BIG C16 H25 N5 O S CCCCSC[C@H....
14 4F3K Ki = 69 pM HCE C16 H24 N6 O3 S c1c(c2c([n....
15 1Z5O - MTA C11 H15 N5 O3 S CSC[C@@H]1....
16 1ZOS Ki = 1 uM MTM C12 H19 N5 O2 S CSC[C@@H]1....
17 4WKP - 3QA C17 H27 N5 O3 S c1c(c2c([n....
18 4YNB Ki = 0.043 nM 4EH C16 H19 N7 O S c1cnc(cn1)....
19 4FFS Kd = 36 pM BIG C16 H25 N5 O S CCCCSC[C@H....
20 3NM6 - TRS C4 H12 N O3 C(C(CO)(CO....
21 4WKN Ki = 0.19 nM TDI C13 H19 N5 O S CSC[C@H]1C....
22 4OY3 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
23 5KB3 Kd = 570 pM 4CT C18 H20 Cl N5 O S c1cc(ccc1S....
24 4YO8 Ki = 0.03 nM 4EZ C14 H23 N5 O CCCCCCN(Cc....
25 4P54 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
26 3NM5 - FMC C10 H13 N5 O4 c1nc2c(c(n....
27 4WKO Ki = 0.34 nM GMD C16 H25 N5 O2 S c1c(c2c([n....
28 4OJT - ADE C5 H5 N5 c1[nH]c2c(....
29 4X24 Ki = 166 pM TDI C13 H19 N5 O S CSC[C@H]1C....
30 3DP9 ic50 = 6 nM BIG C16 H25 N5 O S CCCCSC[C@H....
31 4WKB Ki = 2.7 pM TDI C13 H19 N5 O S CSC[C@H]1C....
32 4BMZ - MTA C11 H15 N5 O3 S CSC[C@@H]1....
33 4BMX - ADE C5 H5 N5 c1[nH]c2c(....
34 3BL6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ADE 1 1
2 PM6 0.5 0.742857
3 ES4 0.463415 0.685714
4 6AP 0.428571 0.9375
5 XQG 0.422222 0.648649
6 M02 0.411765 0.630435
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BMX; Ligand: ADE; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 4bmx.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4B9E FAH 0.01086 0.41287 1.99203
2 1IZC PYR 0.01138 0.40678 1.99203
3 4U36 TNR 0.0178 0.41001 2.08333
4 3WD6 GSH 0.01806 0.41064 2.39044
5 3PA8 621 0.02289 0.40251 2.39044
6 1YFS ALA 0.01848 0.40167 2.39044
7 2PEL LAT 0.005511 0.43565 2.54237
8 2PEL LBT 0.0138 0.41376 2.54237
9 3BJE URA 0.000001861 0.62363 2.78884
10 3BJE R1P 0.000486 0.48125 2.78884
11 5EXA 5SO 0.0153 0.40705 3.04348
12 3P0F BAU 0.00007828 0.49481 3.18725
13 5KXE 6Y2 0.02144 0.40534 3.29218
14 4FK7 P34 0.006348 0.4425 3.93013
15 2J5V PCA 0.01552 0.41858 3.98406
16 1FNZ A2G 0.008053 0.42695 4.21941
17 1B8O IMH 0.00003209 0.45281 4.78088
18 1FQK ALF 0.01908 0.40524 5.17928
19 1J1R ADE 0.0269 0.40076 5.17928
20 5ETJ IM5 0.00002402 0.51783 5.57769
21 5IFK HPA 0.000002604 0.61033 5.9761
22 3EUF BAU 0.0000654 0.50426 5.9761
23 4JE5 PMP 0.017 0.4007 5.9761
24 4JCA CIT 0.002412 0.47575 5.98802
25 3DJF BC3 0.00004508 0.46112 6.3745
26 1C3X 8IG 0.00003606 0.55273 6.77291
27 4GLJ RHB 0.0002074 0.45683 7.17131
28 4QAR ADE 0.0000000006564 0.73367 7.46269
29 2P4S DIH 0.00003291 0.52456 8.36653
30 4Q3F TLA 0.01422 0.4155 9.40171
31 3KVY URA 0.00003749 0.54963 9.56175
32 3KVY R2B 0.0003394 0.50068 9.56175
33 1JE1 GMP 0.00002268 0.41467 9.74576
34 1GZF NIR 0.01421 0.41311 10.9005
35 2BVE PH5 0.004416 0.43864 11.7647
36 1VMK GUN 0.000002055 0.61419 13.3574
37 1G2O IMH 0.000006577 0.54305 15.9363
38 3EGI ADP 0.02243 0.40296 16.0194
39 2A8Y MTA 0.000003814 0.52903 17.1315
40 1K27 MTM 0.000001357 0.54748 19.1235
41 3HNB 768 0.02099 0.43155 25.1572
42 5F7J ADE 0.000004596 0.52605 25.8964
43 4YJK URA 0.00002099 0.56747 27.0916
44 1ODJ GMP 0.000006878 0.54915 28.9362
45 3QPB URA 0.00008704 0.53167 29.0837
46 3QPB R1P 0.004308 0.42955 29.0837
47 3U40 ADN 0.0000002607 0.61438 29.3388
48 1Z34 2FD 0.00000573 0.56024 30.2128
49 1NW4 IMH 0.000002539 0.56901 31.4741
50 4TXJ THM 0.00003263 0.52112 32.6693
51 1VHW ADN 0.000007756 0.56181 33.2016
52 2AC7 ADN 0.00002238 0.44869 34.8936
53 5MX4 HPA 0.00000002369 0.72408 35.1931
54 3LGS SAH 0.0000000001902 0.7249 37.8486
55 3LGS ADE 0.0000000001902 0.7249 37.8486
56 4DA6 GA2 0.0000007575 0.59312 43.8735
Feedback