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Receptor
PDB id Resolution Class Description Source Keywords
4MT9 2 Å EC: 2.4.2.30 CO-CRYSTAL STRUCTURE OF TANKYRASE 1 WITH COMPOUND 49 HOMO SAPIENS TANKYRASE PARP INHIBITOR TRANSFERASE-TRANSFERASE INHIBITO
Ref.: DEVELOPMENT OF NOVEL DUAL BINDERS AS POTENT, SELECT ORALLY BIOAVAILABLE TANKYRASE INHIBITORS. J.MED.CHEM. V. 56 10003 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:1401;
A:1401;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
2D6 A:1402;
B:1402;
Valid;
Valid;
none;
none;
ic50 = 0.1 nM
448.537 C24 H24 N4 O3 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MSG 1.8 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF TANKYRASE 1 WITH COMPOUND 22 HOMO SAPIENS TANKYRASE PARP INHIBITOR TRANSFERASE-TRANSFERASE INHIBITO
Ref.: DEVELOPMENT OF NOVEL DUAL BINDERS AS POTENT, SELECT ORALLY BIOAVAILABLE TANKYRASE INHIBITORS. J.MED.CHEM. V. 56 10003 2013
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
2 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
3 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
4 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
5 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
6 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
7 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
8 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
9 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
10 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
11 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
12 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
13 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
14 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
15 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
16 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
17 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
18 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
19 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
20 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
21 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
70% Homology Family (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
2 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
3 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
4 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
5 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
6 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
7 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
8 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
9 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
10 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
11 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
12 5OWT - F37 C18 H14 N4 O3 C[C@@]1(C(....
13 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
14 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
15 5NUT ic50 = 12 nM 9A8 C17 H16 N2 O2 CC(C)Oc1cc....
16 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
17 4UVW ic50 = 19.4 nM NYJ C17 H15 N O Cc1cccc2c1....
18 5NOB ic50 = 0.0063 uM 92T C24 H17 Cl N8 O c1ccc(c(c1....
19 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
20 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
21 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
22 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
23 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
24 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
25 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
26 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
27 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
28 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
29 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
30 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
31 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
32 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
33 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
34 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
35 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
36 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
37 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
38 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
39 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
40 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
41 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
42 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
43 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
44 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
45 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
46 5OWS - F37 C18 H14 N4 O3 C[C@@]1(C(....
47 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
48 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
49 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
50 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
51 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
52 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
53 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
54 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
55 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
56 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
57 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
58 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
59 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
60 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
61 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
62 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
63 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
64 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
65 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
66 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
67 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
68 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
69 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
70 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
71 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
72 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
73 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
74 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
75 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
76 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
77 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
78 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
79 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
80 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
81 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
82 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
83 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
84 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
85 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
86 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
87 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
88 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
89 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
50% Homology Family (95)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
2 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
3 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
4 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
5 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
6 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
7 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
8 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
9 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
10 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
11 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
12 5OWT - F37 C18 H14 N4 O3 C[C@@]1(C(....
13 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
14 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
15 5NUT ic50 = 12 nM 9A8 C17 H16 N2 O2 CC(C)Oc1cc....
16 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
17 4UVW ic50 = 19.4 nM NYJ C17 H15 N O Cc1cccc2c1....
18 5NOB ic50 = 0.0063 uM 92T C24 H17 Cl N8 O c1ccc(c(c1....
19 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
20 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
21 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
22 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
23 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
24 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
25 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
26 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
27 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
28 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
29 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
30 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
31 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
32 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
33 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
34 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
35 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
36 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
37 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
38 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
39 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
40 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
41 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
42 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
43 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
44 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
45 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
46 5OWS - F37 C18 H14 N4 O3 C[C@@]1(C(....
47 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
48 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
49 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
50 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
51 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
52 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
53 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
54 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
55 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
56 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
57 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
58 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
59 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
60 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
61 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
62 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
63 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
64 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
65 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
66 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
67 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
68 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
69 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
70 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
71 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
72 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
73 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
74 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
75 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
76 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
77 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
78 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
79 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
80 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
81 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
82 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
83 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
84 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
85 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
86 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
87 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
88 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
89 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
90 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
91 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
92 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
93 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
94 6EK3 - OUL C14 H12 N2 O3 c1cc(ccc1C....
95 4F0E - 0RU C14 H12 N4 O S Cc1cccc2c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2D6; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2D6 1 1
2 2C6 0.564815 0.794118
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MSG; Ligand: 2C6; Similar sites found with APoc: 114
This union binding pocket(no: 1) in the query (biounit: 4msg.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3KO0 TFP None
2 1OJZ NAD None
3 5A96 GTP None
4 2YPI PGA 1.38249
5 1SW0 PGA 1.38249
6 5OFW 9TW 1.38249
7 6BVE PGA 1.84332
8 1QXA GLY GLY GLY 1.84332
9 4K6B GLU 1.86335
10 3QX9 ATP 2.17391
11 2A5F NAD 2.59067
12 5EYW PGA 2.76498
13 4RF7 ARG 2.76498
14 2Z3U CRR 2.76498
15 1GAW FAD 2.76498
16 1SM4 FAD 2.76498
17 2W92 NGT 2.76498
18 1XK9 P34 2.7907
19 4Z9D NAD 2.85714
20 3B82 NAD 2.89855
21 6MVU K4V 3.22581
22 1QDS PGA 3.22581
23 1PCA CIT 3.22581
24 1TRD PGH 3.22581
25 1VMK GUN 3.2491
26 1JG3 VAL TYR PRO IAS HIS ALA 3.40426
27 1DTP APU 3.68421
28 3Q9O NAD 3.68664
29 2FT0 ACO 3.68664
30 6F5W KG1 3.68664
31 1YOA FMN 3.77358
32 1FMB HYB 3.84615
33 1SBR VIB 4
34 3TAO PGH 4.11985
35 4FXQ G9L 4.14747
36 1G51 AMP 4.14747
37 4K91 SIN 4.14747
38 2VDF OCT 4.14747
39 5O0X FAD 4.14747
40 5JJU AMP 4.14747
41 5H04 NAI 4.14747
42 1ODJ GMP 4.14747
43 4YC0 5OF 4.1841
44 5WHT SIA 4.34783
45 5WHT SIA GAL GLC 4.34783
46 3I7V B4P 4.47761
47 3ESS 18N 4.60829
48 2WN6 NDP 4.60829
49 4JP3 CIT 4.60829
50 1GPM CIT 4.60829
51 4BI7 PGA 4.60829
52 1DDU DDU 4.90566
53 4RHS SIA SIA GAL 4.91803
54 1TOX NAD 5.06912
55 4FK7 P34 5.06912
56 4YMZ 13P 5.06912
57 3LGS ADE 5.06912
58 3VX3 ADP 5.06912
59 2Z48 NGA 5.06912
60 3B0X DGT 5.06912
61 1JGS SAL 5.07246
62 5UEX 89D 5.50459
63 5Y4R C2E 5.51724
64 3KVY URA 5.52995
65 4XAR 40F 5.52995
66 5XGX DAS DLY 5.52995
67 5O96 SAM 5.52995
68 4OVZ P85 5.52995
69 5A9A UTP 5.76132
70 4H03 NAD 5.99078
71 2WW4 ADP 5.99078
72 4TR9 ASP TRP ASN 5.99078
73 4BGB ADP 5.99078
74 2G30 ALA ALA PHE 5.99078
75 5ZJ5 NAI 6.17284
76 3P13 RIP 6.25
77 3GGF GVD 6.31229
78 1OG1 TAD 6.45161
79 2BTM PGA 6.45161
80 5MRH Q9Z 6.45161
81 4UBS DIF 6.91244
82 1A5V Y3 6.96203
83 5EWK P34 7
84 1C9K 5GP 7.22222
85 1PVC ILE SER GLU VAL 7.35294
86 3QPB URA 7.37327
87 5IFK HPA 7.37327
88 3HP9 CF1 7.37327
89 4PXE GLV 7.8341
90 1NW4 IMH 7.8341
91 5AHN IMP 8.29493
92 5YSI NCA 8.55263
93 1EWY FAD 8.75576
94 4GK9 MAN BMA MAN MAN MAN 8.75576
95 2YDW WSH 9.15033
96 4ZH7 FUC GAL NAG GAL FUC 9.21659
97 5DYO FLU 9.21659
98 5IGL BMF 9.67742
99 5F7J ADE 10.1382
100 5E9G GLV 10.5991
101 2A9K NAD 12.1076
102 4XSH NAI 12.4424
103 2ZMF CMP 12.6984
104 1GZF ADP 12.7962
105 1GZF NIR 12.7962
106 1GZF NAD 12.7962
107 4LOC BTN 12.9032
108 2ZWI C5P 12.9032
109 4ZTE 4RL 13.2701
110 4MGA 27L 13.8249
111 4MG9 27K 13.8249
112 5DXG EST 13.8249
113 3A75 GLU 14.2857
114 5ZCO PGV 17.3469
Pocket No.: 2; Query (leader) PDB : 4MSG; Ligand: 2C6; Similar sites found with APoc: 44
This union binding pocket(no: 2) in the query (biounit: 4msg.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4YJK URA 1.38249
2 1RYO OXL 1.84332
3 3EGI ADP 2.42718
4 6CFC BLG 2.76498
5 5W5R PYR 2.76498
6 3VO1 FAD 2.76498
7 4G6I RS3 2.85714
8 4C2C ALA ALA ALA 3.22581
9 1DJX I3P 3.22581
10 2J8R MSL 3.48837
11 1Q3P GLU ALA GLN THR ARG LEU 3.66972
12 5IHE D5M 3.68664
13 1ION ADP 3.68664
14 1VHW ADN 4.14747
15 5WHT SIA GAL 4.34783
16 3PA8 621 4.60829
17 1NE7 16G 4.60829
18 5W10 CMP 4.61538
19 4G5H UD7 4.6832
20 5Z2F PDC 5.06912
21 5A1S FLC 5.06912
22 4AGS GSH 5.06912
23 2E4U GLU 5.06912
24 1QFT HSM 5.14286
25 4I90 CHT 5.99078
26 4RT1 C2E 6.25
27 6FYJ MYR 6.45161
28 4ZW9 GLC 6.91244
29 4ZW9 BGC 6.91244
30 3M0J OAF 7.37327
31 6DWI HD4 7.40741
32 2BHW XAT 7.75862
33 4ZNO SUC 8.35821
34 2ZX2 RAM 8.71795
35 2CCV A2G 9.90099
36 5K5Z ANP 11.5207
37 3GCM 5GP 12.1951
38 5A04 BGC 13.3641
39 4TV1 36M 13.8249
40 5WGQ EST 13.8249
41 1RY2 AMP 16.129
42 2GUC MAN 21.3115
43 2GUD MAN 21.3115
44 2NU5 NAG 21.3115
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