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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 5 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 3 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 (37)
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....
35 6AYR Ki = 4.1 nM BIG C16 H25 N5 O S CCCCSC[C@H....
36 6AYQ Ki = 6.5 nM TDI C13 H19 N5 O S CSC[C@H]1C....
37 6AYO Ki = 5.1 nM C1Y C14 H21 N5 O CCC[C@H]1C....
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 with APoc: 89
This union binding pocket(no: 1) in the query (biounit: 4bmx.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6CZI 38E None
2 4D79 ATP 1.59363
3 4B9E FAH 1.99203
4 1IZC PYR 1.99203
5 4U36 TNR 2.08333
6 3PA8 621 2.39044
7 3WD6 GSH 2.39044
8 1XAJ CRB 2.39044
9 1YFS ALA 2.39044
10 2PEL LAT 2.54237
11 2PEL LBT 2.54237
12 5TZO 7V7 2.65957
13 3BJE URA 2.78884
14 3BJE R1P 2.78884
15 3VSV XYS 2.78884
16 4PTN GXV 2.78884
17 4K4D HFQ 2.91971
18 5EXA 5SO 3.04348
19 3P0F BAU 3.18725
20 2VT3 ATP 3.25581
21 5KXE 6Y2 3.29218
22 6F5U CQN 3.57143
23 6H45 QEI 3.58566
24 5FII PHE 3.92157
25 4FK7 P34 3.93013
26 1RJW ETF 3.98406
27 2J5V PCA 3.98406
28 1FNZ A2G 4.21941
29 1B8O IMH 4.78088
30 1FQK ALF 5.17928
31 1J1R ADE 5.17928
32 1G8K MGD 5.26316
33 6ACS CIT 5.42636
34 2A0W DIH 5.57769
35 5ETJ IM5 5.57769
36 6GNO XDI 5.92593
37 5IFK HPA 5.9761
38 3EUF BAU 5.9761
39 4JE5 PMP 5.9761
40 4JCA CIT 5.98802
41 5TBS ADE 6.3745
42 3DJF BC3 6.3745
43 3WXO NIZ 6.3745
44 1C3X 8IG 6.77291
45 4GLJ RHB 7.17131
46 5YSI NCA 7.23684
47 4QAR ADE 7.46269
48 4B3J COA 7.96813
49 2P4S DIH 8.36653
50 1GPM AMP 8.36653
51 1CT9 AMP 8.36653
52 2NYA MGD 8.36653
53 3JQ8 DX3 8.36653
54 6C5F 7L9 9.40171
55 3KVY URA 9.56175
56 3KVY R2B 9.56175
57 1PVN MZP 9.56175
58 1JE1 GMP 9.74576
59 2X65 M1P 10.757
60 1GZF NIR 10.9005
61 2BVE PH5 11.7647
62 5EJL C2E 12.5
63 5XNC MTA 12.749
64 1VMK GUN 13.3574
65 5Y4R C2E 15.8621
66 1G2O IMH 15.9363
67 3EGI ADP 16.0194
68 3N29 GOL 16.7331
69 2A8Y MTA 17.1315
70 1K27 MTM 19.1235
71 5CIC 51R 19.5219
72 3HNB 768 25.1572
73 5F7J ADE 25.8964
74 4YJK URA 27.0916
75 1U1F 183 27.0916
76 1ODJ GMP 28.9362
77 3QPB URA 29.0837
78 3QPB R1P 29.0837
79 3U40 ADN 29.3388
80 1Z34 2FD 30.2128
81 1NW4 IMH 31.4741
82 4TXJ THM 32.6693
83 1VHW ADN 33.2016
84 2AC7 ADN 34.8936
85 6F4W FMC 35.1931
86 1A69 FMB 35.7143
87 3LGS SAH 37.8486
88 3LGS ADE 37.8486
89 4DA6 GA2 43.8735
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