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Receptor
PDB id Resolution Class Description Source Keywords
1JYS 1.9 Å EC: 3.2.2.9 CRYSTAL STRUCTURE OF E. COLI MTA/ADOHCY NUCLEOSIDASE ESCHERICHIA COLI MIXED ALPHA/BETA DIMER HYDROLASE
Ref.: STRUCTURE OF E. COLI 5'-METHYLTHIOADENOSINE/S-ADENOSYLHOMOCYSTEINE NUCLEOSIDASE REVEALS SIMILARITY TO THE PURINE NUCLEOSIDE PHOSPHORYLASES. STRUCTURE V. 9 941 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADE A:233;
B:234;
Valid;
Valid;
none;
none;
Ki = 300 uM
135.127 C5 H5 N5 c1[nH...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WKC 1.64 Å EC: 3.2.2.9 CRYSTAL STRUCTURE OF ESCHERICHIA COLI 5'-METHYLTHIOADENOSINE ADENOSYL HOMOCYSTEINE NUCLEOSIDASE (MTAN) COMPLEXED WITH BUD ADME-IMMUCILLIN-A ESCHERICHIA COLI O139:H28 HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ACTIVE SITE AND REMOTE CONTRIBUTIONS TO CATALYSIS I METHYLTHIOADENOSINE NUCLEOSIDASES. BIOCHEMISTRY V. 54 2520 2015
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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 4X24 Ki = 166 pM TDI C13 H19 N5 O S CSC[C@H]1C....
17 3DP9 ic50 = 6 nM BIG C16 H25 N5 O S CCCCSC[C@H....
18 4WKB Ki = 2.7 pM TDI C13 H19 N5 O S CSC[C@H]1C....
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 : 4WKC; Ligand: BIG; Similar sites found with APoc: 80
This union binding pocket(no: 1) in the query (biounit: 4wkc.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 4QPW XYP XYP XYP 0.816327
2 4KQP GLN 1.2931
3 4JCA CIT 1.79641
4 5JVB 2PO 2.04082
5 2PEL LAT 2.11864
6 2PEL LBT 2.11864
7 6GNO XDI 2.22222
8 6ACS CIT 2.44898
9 4FK7 P34 2.62009
10 1KR3 113 3.01724
11 5TZO 7V7 3.19149
12 5O2J 2PO 3.26531
13 4LHD GLY 3.26531
14 1GZF NIR 3.31754
15 2A8Y MTA 3.67347
16 3PA8 621 3.67347
17 3R51 MMA 3.75
18 2B99 RDL 3.84615
19 3GUZ PAF 3.97727
20 1RJW ETF 4.08163
21 4FXQ G9L 4.08163
22 2HIM ASN 4.08163
23 4K6B GLU 4.34783
24 3BJE URA 4.4898
25 3BJE R1P 4.4898
26 4U36 TNR 4.58333
27 1VMK GUN 5.05415
28 1FNZ A2G 5.30612
29 5KJW 53C 5.30612
30 3EGI ADP 5.33981
31 5CIC 51R 5.55556
32 5TBS ADE 5.71429
33 1GPM AMP 5.71429
34 5F7J ADE 6.12245
35 2P4S DIH 6.12245
36 3WXO NIZ 6.12245
37 6EOM ALA LYS 6.53061
38 2A0W DIH 6.93878
39 5ETJ IM5 6.93878
40 1B8O IMH 6.93878
41 2OEM 1AE 6.93878
42 1K27 MTM 7.34694
43 1G2O IMH 7.34694
44 3NB0 G6P 7.34694
45 5NXX 3Q7 7.34694
46 3KVY URA 7.7551
47 3KVY R2B 7.7551
48 2X0K PPV 8.16327
49 5KXE 6Y2 8.57143
50 1A8U BEZ 8.57143
51 3P0F BAU 9.09091
52 1VKF CIT 9.57447
53 4YJK URA 10.6122
54 5YSI NCA 11.0204
55 5Y0T TAT 11.8367
56 1TE2 PGA 11.9469
57 4GLJ RHB 12.2449
58 1C3X 8IG 13.0612
59 4K7O EKZ 13.0612
60 5IFK HPA 13.8776
61 4QAR ADE 14.2857
62 4AML GYU 14.6199
63 3QPB URA 15.102
64 3EUF BAU 15.102
65 3QPB R1P 15.102
66 3DJF BC3 19.5918
67 1U1F 183 22.0408
68 4DA6 GA2 25.3061
69 1ODJ GMP 28.1633
70 1Z34 2FD 29.7959
71 4TXJ THM 29.7959
72 1JE1 GMP 30.2041
73 1VHW ADN 31.8367
74 3LGS ADE 32.2449
75 3LGS SAH 32.2449
76 1NW4 IMH 32.2449
77 3U40 ADN 33.8776
78 1A69 FMB 35.7143
79 6F4W FMC 36.0515
80 2AC7 ADN 36.1702
Pocket No.: 2; Query (leader) PDB : 4WKC; Ligand: BIG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4wkc.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
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