Receptor
PDB id Resolution Class Description Source Keywords
5EN3 1.25 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN IN COMPLEX WITH LUT AT 1.25 A RESOLUTION HOMO SAPIENS BETA BARREL WILD TYPE HUMAN TTR TRANSTHYRETIN TRANSPORT P
Ref.: MODIFICATIONS OF THE 7-HYDROXYL GROUP OF THE TRANST LIGAND LUTEOLIN PROVIDE MECHANISTIC INSIGHTS INTO I BINDING PROPERTIES AND HIGH PLASMA SPECIFICITY. PLOS ONE V. 11 53112 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:202;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NA A:202;
Part of Protein;
none;
submit data
22.99 Na [Na+]
7LU A:201;
B:201;
Valid;
Valid;
none;
none;
Kd = 620 nM
304.682 C15 H9 Cl O5 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TCT 1.3 Å NON-ENZYME: TRANSPORT STRUCTURE OF WILD-TYPE TTR IN COMPLEX WITH TAFAMIDIS HOMO SAPIENS AMYLOID AMYLOIDOSIS DISEASE MUTATION GAMMA-CARBOXYGLUTAMIGLYCOPROTEIN HORMONE NEUROPATHY SECRETED THYROID HORMONTRANSPORT KINETIC STABILIZER INHIBITION OF THE AMYLOID CABINDING PROTEIN
Ref.: TAFAMIDIS, A POTENT AND SELECTIVE TRANSTHYRETIN KIN STABILIZER THAT INHIBITS THE AMYLOID CASCADE. PROC.NATL.ACAD.SCI.USA V. 109 9629 2012
Members (137)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 2B16 - DNF C6 H4 N2 O5 c1cc(c(cc1....
2 4ABV ic50 = 0.85 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
3 5JID - 8PF C8 H F15 O2 C(=O)(C(C(....
4 5JIM - P8S C8 H F17 O3 S C(C(C(C(C(....
5 4HJU - 16L C19 H19 N O2 Cc1cc(cc(c....
6 2FLM - 6CA C32 H31 N O6 c1ccc(c(c1....
7 5AKV - G7G C21 H18 O11 c1cc(ccc1C....
8 3IMU - IW4 C14 H12 Br2 N2 c1cc(cc(c1....
9 4ABU ic50 = 0.52 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
10 2G5U Kd = 3.2 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
11 4DER ic50 = 10.3 uM AGI C15 H10 O5 c1cc(ccc1C....
12 3CN3 - LJ4 C12 H8 Br2 O2 c1ccc(cc1)....
13 5L4M Kd = 4.6 uM SBK C7 H4 Cl3 N O3 c1c(c(nc(c....
14 1THA - T33 C15 H13 I2 N O4 c1cc(c(cc1....
15 5AKS - R3X C20 H20 O9 c1cc(ccc1/....
16 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
17 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
18 4HIQ Kd = 193 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
19 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
20 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
21 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
22 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
23 3TCT Kd = 2 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
24 5E23 - L32 C15 H9 Br2 N O3 c1cc-2c(cc....
25 4QYA - LU2 C15 H10 O6 c1cc(c(cc1....
26 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
27 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
28 4HIS Kd = 247 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
29 5AKT - R4G C20 H20 O9 c1cc(ccc1/....
30 5L4J Kd = 52 uM 6JD C12 H10 O4 S c1cc(ccc1O....
31 5CR1 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
32 4PM1 - ESZ C18 H23 Br O2 C[C@]12CC[....
33 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
34 1DVT - FLP C15 H13 F O2 C[C@@H](c1....
35 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
36 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
37 5EZP - IPJ C15 H12 O2 c1ccc(cc1)....
38 3D2T Kd = 1100 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
39 4D7B Kd = 58 nM TCW C14 H11 N O5 Cc1ccc(cc1....
40 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
41 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
42 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
43 4TQH - ES8 C15 H11 N O3 c1ccc2c(c1....
44 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
45 5IHH Kd = 390 nM 6B5 C16 H12 O6 COc1cc(c2c....
46 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
47 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
48 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
49 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
50 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
51 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
52 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
53 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
54 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
55 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
56 1TT6 - DES C18 H20 O2 CC/C(=C(/C....
57 5TZL - IIH C13 H6 Cl I2 N O2 c1cc2c(c(c....
58 4TQI - 6BD C17 H15 N O3 C[C@@H](CO....
59 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
60 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
61 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
62 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
63 4WNJ - QUE C15 H10 O7 c1cc(c(cc1....
64 5AL0 - R3S C14 H12 O6 S c1cc(ccc1/....
65 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
66 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
67 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
68 5L4I Kd = 0.26 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
69 4WNS - 3RL C16 H16 O3 COc1cc(cc(....
70 4YDN - 4B8 C14 H8 Cl2 N2 O3 c1cc(ccc1c....
71 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
72 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
73 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
74 4TQ8 - 7BD C16 H13 N O3 c1ccc2c(c1....
75 4PME - CUR C21 H20 O6 COc1cc(ccc....
76 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
77 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
78 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
79 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
80 5E4O - L57 C15 H11 Cl2 N O3 c1ccc(cc1)....
81 1TYR Kd = 0.1 uM REA C20 H28 O2 CC1=C(C(CC....
82 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
83 5HJG Kd = 20 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
84 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
85 4DEU ic50 = 12.39 uM NAR C15 H12 O5 c1cc(ccc1[....
86 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
87 4QXV - LU2 C15 H10 O6 c1cc(c(cc1....
88 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
89 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
90 5A6I Kd = 56 nM TCW C14 H11 N O5 Cc1ccc(cc1....
91 5L4F Kd = 1.3 uM 6J1 C7 H6 N2 O5 Cc1cc(c(c(....
92 4TQP - 48R C18 H18 N2 O4 S C[C@H](CON....
93 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
94 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
95 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
96 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
97 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
98 5JIQ - 27M C13 H10 O5 c1cc(c(cc1....
99 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
100 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1/....
101 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
102 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
103 3GS0 - 6BD C17 H15 N O3 C[C@@H](CO....
104 5E4A - 5JW C15 H9 Cl2 N O3 c1cc-2c(cc....
105 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
106 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
107 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
108 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
109 5EN3 Kd = 620 nM 7LU C15 H9 Cl O5 c1cc(c(cc1....
110 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
111 4DET ic50 = 8.26 uM KMP C15 H10 O6 c1cc(ccc1C....
112 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
113 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
114 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
115 5BOJ Kd = 100 nM 4TX C15 H22 O3 Cc1ccc(c(c....
116 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
117 4WO0 - AGI C15 H10 O5 c1cc(ccc1C....
118 1TZ8 - DES C18 H20 O2 CC/C(=C(/C....
119 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
120 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
121 5AL8 - D75 C21 H18 O10 c1cc(ccc1C....
122 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
123 1DVS - STL C14 H12 O3 c1cc(ccc1C....
124 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1/....
125 2ROY - P28 C17 H15 N3 O9 CC(=O)N[C@....
126 4YDM - 4AJ C14 H8 Cl2 N2 O3 c1cc(cc(c1....
127 4PMF - CUR C21 H20 O6 COc1cc(ccc....
128 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
129 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
130 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
131 4DES ic50 = 12.16 uM 57D C15 H10 O4 c1ccc(cc1)....
132 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
133 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
134 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
135 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
136 4DEW ic50 = 6.38 uM LU2 C15 H10 O6 c1cc(c(cc1....
137 4Y9E - MKT C23 H24 O6 CC(=CCc1c(....
70% Homology Family (156)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 2B16 - DNF C6 H4 N2 O5 c1cc(c(cc1....
2 4ABV ic50 = 0.85 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
3 5JID - 8PF C8 H F15 O2 C(=O)(C(C(....
4 5JIM - P8S C8 H F17 O3 S C(C(C(C(C(....
5 4HJU - 16L C19 H19 N O2 Cc1cc(cc(c....
6 2FLM - 6CA C32 H31 N O6 c1ccc(c(c1....
7 5AKV - G7G C21 H18 O11 c1cc(ccc1C....
8 3IMU - IW4 C14 H12 Br2 N2 c1cc(cc(c1....
9 4ABU ic50 = 0.52 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
10 2G5U Kd = 3.2 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
11 4DER ic50 = 10.3 uM AGI C15 H10 O5 c1cc(ccc1C....
12 3CN3 - LJ4 C12 H8 Br2 O2 c1ccc(cc1)....
13 5L4M Kd = 4.6 uM SBK C7 H4 Cl3 N O3 c1c(c(nc(c....
14 1THA - T33 C15 H13 I2 N O4 c1cc(c(cc1....
15 5AKS - R3X C20 H20 O9 c1cc(ccc1/....
16 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
17 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
18 4HIQ Kd = 193 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
19 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
20 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
21 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
22 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
23 3TCT Kd = 2 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
24 5E23 - L32 C15 H9 Br2 N O3 c1cc-2c(cc....
25 4QYA - LU2 C15 H10 O6 c1cc(c(cc1....
26 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
27 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
28 4HIS Kd = 247 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
29 5AKT - R4G C20 H20 O9 c1cc(ccc1/....
30 5L4J Kd = 52 uM 6JD C12 H10 O4 S c1cc(ccc1O....
31 5CR1 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
32 4PM1 - ESZ C18 H23 Br O2 C[C@]12CC[....
33 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
34 1DVT - FLP C15 H13 F O2 C[C@@H](c1....
35 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
36 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
37 5EZP - IPJ C15 H12 O2 c1ccc(cc1)....
38 3D2T Kd = 1100 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
39 4D7B Kd = 58 nM TCW C14 H11 N O5 Cc1ccc(cc1....
40 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
41 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
42 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
43 4TQH - ES8 C15 H11 N O3 c1ccc2c(c1....
44 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
45 5IHH Kd = 390 nM 6B5 C16 H12 O6 COc1cc(c2c....
46 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
47 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
48 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
49 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
50 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
51 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
52 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
53 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
54 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
55 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
56 1TT6 - DES C18 H20 O2 CC/C(=C(/C....
57 5TZL - IIH C13 H6 Cl I2 N O2 c1cc2c(c(c....
58 4TQI - 6BD C17 H15 N O3 C[C@@H](CO....
59 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
60 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
61 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
62 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
63 4WNJ - QUE C15 H10 O7 c1cc(c(cc1....
64 5AL0 - R3S C14 H12 O6 S c1cc(ccc1/....
65 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
66 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
67 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
68 5L4I Kd = 0.26 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
69 4WNS - 3RL C16 H16 O3 COc1cc(cc(....
70 4YDN - 4B8 C14 H8 Cl2 N2 O3 c1cc(ccc1c....
71 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
72 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
73 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
74 4TQ8 - 7BD C16 H13 N O3 c1ccc2c(c1....
75 4PME - CUR C21 H20 O6 COc1cc(ccc....
76 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
77 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
78 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
79 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
80 5E4O - L57 C15 H11 Cl2 N O3 c1ccc(cc1)....
81 1TYR Kd = 0.1 uM REA C20 H28 O2 CC1=C(C(CC....
82 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
83 5HJG Kd = 20 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
84 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
85 4DEU ic50 = 12.39 uM NAR C15 H12 O5 c1cc(ccc1[....
86 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
87 4QXV - LU2 C15 H10 O6 c1cc(c(cc1....
88 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
89 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
90 5A6I Kd = 56 nM TCW C14 H11 N O5 Cc1ccc(cc1....
91 5L4F Kd = 1.3 uM 6J1 C7 H6 N2 O5 Cc1cc(c(c(....
92 4TQP - 48R C18 H18 N2 O4 S C[C@H](CON....
93 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
94 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
95 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
96 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
97 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
98 5JIQ - 27M C13 H10 O5 c1cc(c(cc1....
99 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
100 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1/....
101 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
102 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
103 3GS0 - 6BD C17 H15 N O3 C[C@@H](CO....
104 5E4A - 5JW C15 H9 Cl2 N O3 c1cc-2c(cc....
105 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
106 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
107 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
108 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
109 5EN3 Kd = 620 nM 7LU C15 H9 Cl O5 c1cc(c(cc1....
110 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
111 4DET ic50 = 8.26 uM KMP C15 H10 O6 c1cc(ccc1C....
112 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
113 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
114 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
115 5BOJ Kd = 100 nM 4TX C15 H22 O3 Cc1ccc(c(c....
116 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
117 4WO0 - AGI C15 H10 O5 c1cc(ccc1C....
118 1TZ8 - DES C18 H20 O2 CC/C(=C(/C....
119 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
120 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
121 5AL8 - D75 C21 H18 O10 c1cc(ccc1C....
122 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
123 1DVS - STL C14 H12 O3 c1cc(ccc1C....
124 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1/....
125 2ROY - P28 C17 H15 N3 O9 CC(=O)N[C@....
126 4YDM - 4AJ C14 H8 Cl2 N2 O3 c1cc(cc(c1....
127 4PMF - CUR C21 H20 O6 COc1cc(ccc....
128 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
129 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
130 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
131 4DES ic50 = 12.16 uM 57D C15 H10 O4 c1ccc(cc1)....
132 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
133 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
134 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
135 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
136 4DEW ic50 = 6.38 uM LU2 C15 H10 O6 c1cc(c(cc1....
137 4Y9E - MKT C23 H24 O6 CC(=CCc1c(....
138 4PWI - ROA C18 H16 O8 c1cc(c(cc1....
139 4PWF - PWF C18 H18 O4 COc1cc(ccc....
140 4PWK - PWK C20 H26 O4 C[C@H](Cc1....
141 4Y9F - MKT C23 H24 O6 CC(=CCc1c(....
142 4PWJ - 30Z C18 H22 O4 C[C@@H](Cc....
143 4Y9C - MKS C24 H26 O6 CC(=CCc1c(....
144 4Y9G - MKU C24 H26 O6 CC(=CCc1c2....
145 4N86 - GBJ C20 H20 O4 CC1(C=Cc2c....
146 4PWG - 0XR C11 H12 O4 CCOC(=O)/C....
147 5AYT Ki = 0.17 uM L6Y C19 H11 N O4 c1ccc(cc1)....
148 4Y9B - MKS C24 H26 O6 CC(=CCc1c(....
149 4QRF - QAP C17 H16 O4 c1ccc(cc1)....
150 4N87 - GBJ C20 H20 O4 CC1(C=Cc2c....
151 4PWH - PWH C14 H16 O4 CC(=CCOC(=....
152 1KGJ - FL8 C16 H10 Br2 O4 CC1=C(Oc2c....
153 1KGI - T4A C14 H8 I4 O4 c1c(cc(c(c....
154 1IE4 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
155 1SN5 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
156 1SN0 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
50% Homology Family (156)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 2B16 - DNF C6 H4 N2 O5 c1cc(c(cc1....
2 4ABV ic50 = 0.85 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
3 5JID - 8PF C8 H F15 O2 C(=O)(C(C(....
4 5JIM - P8S C8 H F17 O3 S C(C(C(C(C(....
5 4HJU - 16L C19 H19 N O2 Cc1cc(cc(c....
6 2FLM - 6CA C32 H31 N O6 c1ccc(c(c1....
7 5AKV - G7G C21 H18 O11 c1cc(ccc1C....
8 3IMU - IW4 C14 H12 Br2 N2 c1cc(cc(c1....
9 4ABU ic50 = 0.52 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
10 2G5U Kd = 3.2 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
11 4DER ic50 = 10.3 uM AGI C15 H10 O5 c1cc(ccc1C....
12 3CN3 - LJ4 C12 H8 Br2 O2 c1ccc(cc1)....
13 5L4M Kd = 4.6 uM SBK C7 H4 Cl3 N O3 c1c(c(nc(c....
14 1THA - T33 C15 H13 I2 N O4 c1cc(c(cc1....
15 5AKS - R3X C20 H20 O9 c1cc(ccc1/....
16 3NEE - B72 C20 H24 O4 Cc1cc(cc(c....
17 3GS7 - 8BD C11 H13 N O4 COc1ccccc1....
18 4HIQ Kd = 193 nM 16V C15 H17 F N2 O3 Cc1c(c(n[n....
19 3IMR - IW1 C14 H8 Br2 Cl2 O c1cc(c(c(c....
20 3KGU Kd = 1.2 uM GEN C15 H10 O5 c1cc(ccc1C....
21 3ESP - DZ3 C15 H13 Br2 N O3 Cc1cc(cc(c....
22 1DVU - DBF C14 H8 O5 c1cc2c3ccc....
23 3TCT Kd = 2 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
24 5E23 - L32 C15 H9 Br2 N O3 c1cc-2c(cc....
25 4QYA - LU2 C15 H10 O6 c1cc(c(cc1....
26 2FBR - 44C C30 H27 N O6 c1ccc(c(c1....
27 2F7I - 26C C13 H8 F2 O2 c1cc(c(c(c....
28 4HIS Kd = 247 nM 3MI C14 H7 Cl2 N O3 c1cc2c(cc1....
29 5AKT - R4G C20 H20 O9 c1cc(ccc1/....
30 5L4J Kd = 52 uM 6JD C12 H10 O4 S c1cc(ccc1O....
31 5CR1 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
32 4PM1 - ESZ C18 H23 Br O2 C[C@]12CC[....
33 1DVX - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
34 1DVT - FLP C15 H13 F O2 C[C@@H](c1....
35 3IMS - IW2 C14 H10 Br2 Cl2 O c1cc(c(c(c....
36 3FC8 ic50 = 4.1 uM IFA C17 H14 F2 I N O4 COC(=O)CCN....
37 5EZP - IPJ C15 H12 O2 c1ccc(cc1)....
38 3D2T Kd = 1100 nM 1FL C13 H8 F2 O3 c1cc(c(cc1....
39 4D7B Kd = 58 nM TCW C14 H11 N O5 Cc1ccc(cc1....
40 3KGT Kd = 3.1 uM GEN C15 H10 O5 c1cc(ccc1C....
41 3CFT Kd = 64 uM 5NS C10 H9 N O3 S c1cc2c(ccc....
42 1ETA - T44 C15 H11 I4 N O4 c1c(cc(c(c....
43 4TQH - ES8 C15 H11 N O3 c1ccc2c(c1....
44 1THC - FL9 C15 H8 Br2 O6 c1c(cc2c(c....
45 5IHH Kd = 390 nM 6B5 C16 H12 O6 COc1cc(c2c....
46 4FI7 - 0UA C14 H7 Cl2 F N2 O4 S c1cc(cc(c1....
47 2QGE - MR6 C15 H13 N O Cc1cc(cc(c....
48 3IPE ic50 = 0.15 uM JZE C33 H30 Cl4 N2 O6 c1ccc(c(c1....
49 1Z7J - T4A C14 H8 I4 O4 c1c(cc(c(c....
50 4I89 - 1FL C13 H8 F2 O3 c1cc(c(cc1....
51 2B15 - DNF C6 H4 N2 O5 c1cc(c(cc1....
52 3CN1 - LJ2 C14 H10 Br2 O c1ccc(cc1)....
53 1DVZ Kd = 78 nM OFL C14 H10 F3 N O2 c1ccc(c(c1....
54 2B9A - FBC C13 H8 F2 O2 c1cc(ccc1c....
55 3NEO - G24 C24 H24 O4 Cc1cc(cc(c....
56 1TT6 - DES C18 H20 O2 CC/C(=C(/C....
57 5TZL - IIH C13 H6 Cl I2 N O2 c1cc2c(c(c....
58 4TQI - 6BD C17 H15 N O3 C[C@@H](CO....
59 3NG5 - KDH C22 H18 O11 c1c(cc(c(c....
60 3CN2 - LJ3 C12 H8 Br2 O c1ccc(cc1)....
61 4FI8 - 0UC C14 H6 Br Cl2 F N2 O4 S c1cc(c(cc1....
62 1ETB - T44 C15 H11 I4 N O4 c1c(cc(c(c....
63 4WNJ - QUE C15 H10 O7 c1cc(c(cc1....
64 5AL0 - R3S C14 H12 O6 S c1cc(ccc1/....
65 3CFN Kd = 4.3 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
66 1TLM - MIL C12 H9 N3 O CC1=C(C=C(....
67 2QGD - MR5 C13 H7 Br2 N O2 c1ccc2c(c1....
68 5L4I Kd = 0.26 uM 6J3 C13 H11 Cl N2 O2 Cc1c(cccc1....
69 4WNS - 3RL C16 H16 O3 COc1cc(cc(....
70 4YDN - 4B8 C14 H8 Cl2 N2 O3 c1cc(ccc1c....
71 3ESO - DZ2 C13 H7 Br2 Cl2 N O2 c1cc(c(cc1....
72 3GLZ - 1BD C11 H10 F3 N O3 c1ccc(c(c1....
73 2G9K - NE1 C12 H5 Cl5 O c1cc(c(c(c....
74 4TQ8 - 7BD C16 H13 N O3 c1ccc2c(c1....
75 4PME - CUR C21 H20 O6 COc1cc(ccc....
76 3NEX - G24 C24 H24 O4 Cc1cc(cc(c....
77 3GS4 - 7BD C16 H13 N O3 c1ccc2c(c1....
78 3IPB ic50 = 0.2 uM JZD C37 H38 Cl4 N2 O6 c1ccc(c(c1....
79 1F86 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
80 5E4O - L57 C15 H11 Cl2 N O3 c1ccc(cc1)....
81 1TYR Kd = 0.1 uM REA C20 H28 O2 CC1=C(C(CC....
82 1DVY - BPD C21 H12 F3 N O5 c1cc(cc(c1....
83 5HJG Kd = 20 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
84 4AC2 - 43F C14 H11 Cl3 O2 COc1cc(ccc....
85 4DEU ic50 = 12.39 uM NAR C15 H12 O5 c1cc(ccc1[....
86 4HJT - 18A C19 H21 N O2 CCC(=O)Nc1....
87 4QXV - LU2 C15 H10 O6 c1cc(c(cc1....
88 1BM7 Kd = 30 nM FLF C14 H10 F3 N O2 c1ccc(c(c1....
89 4L1S - 1W4 C25 H24 F N O2 S Cc1cc(cc(c....
90 5A6I Kd = 56 nM TCW C14 H11 N O5 Cc1ccc(cc1....
91 5L4F Kd = 1.3 uM 6J1 C7 H6 N2 O5 Cc1cc(c(c(....
92 4TQP - 48R C18 H18 N2 O4 S C[C@H](CON....
93 1U21 Kd = 5 nM P2C C13 H9 Cl2 N O5 c1ccc(c(c1....
94 2QGC - MR4 C15 H13 N O2 Cc1cc(cc(c....
95 2B77 - 3CA C13 H8 Cl2 O3 c1cc(c(cc1....
96 1E4H Kd = 3.9 nM PBR C6 H Br5 O c1(c(c(c(c....
97 3CN4 - LJ5 C13 H9 Br2 N O2 c1ccc(cc1)....
98 5JIQ - 27M C13 H10 O5 c1cc(c(cc1....
99 4KY2 - 1W3 C20 H18 O4 Cc1cc(cc(c....
100 3IMV - IW5 C14 H12 Br2 N2 c1cc(ccc1/....
101 2GAB - NE2 C12 H6 Cl4 O c1cc(c(cc1....
102 3CN0 - LJ1 C16 H16 O Cc1cc(cc(c....
103 3GS0 - 6BD C17 H15 N O3 C[C@@H](CO....
104 5E4A - 5JW C15 H9 Cl2 N O3 c1cc-2c(cc....
105 4FI6 - 0U7 C14 H7 Cl2 F N2 O3 S c1cc(cc(c1....
106 3M1O - CJZ C13 H9 Cl2 N O3 c1ccc(c(c1....
107 4L1T - 1WZ C19 H21 N O3 Cc1cc(cc(c....
108 3FCB ic50 = 4.9 uM IFB C16 H12 F2 I N O4 c1cc(c(cc1....
109 5EN3 Kd = 620 nM 7LU C15 H9 Cl O5 c1cc(c(cc1....
110 2ROX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
111 4DET ic50 = 8.26 uM KMP C15 H10 O6 c1cc(ccc1C....
112 4HJS Ki = 1.2 uM 18J C18 H21 N O3 S CCS(=O)(=O....
113 4I85 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
114 1E5A Kd = 23 nM TBP C6 H3 Br3 O c1c(cc(c(c....
115 5BOJ Kd = 100 nM 4TX C15 H22 O3 Cc1ccc(c(c....
116 3IMW - IW6 C16 H15 Br2 N O2 COc1cccc(c....
117 4WO0 - AGI C15 H10 O5 c1cc(ccc1C....
118 1TZ8 - DES C18 H20 O2 CC/C(=C(/C....
119 4ABW - 42M C14 H14 N2 O7 COc1cc(ccc....
120 2F8I - 205 C14 H7 Cl2 N O3 c1cc(c(c(c....
121 5AL8 - D75 C21 H18 O10 c1cc(ccc1C....
122 3CFQ - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
123 1DVS - STL C14 H12 O3 c1cc(ccc1C....
124 3IMT - IW3 C14 H11 Br2 N O c1cc(ccc1/....
125 2ROY - P28 C17 H15 N3 O9 CC(=O)N[C@....
126 4YDM - 4AJ C14 H8 Cl2 N2 O3 c1cc(cc(c1....
127 4PMF - CUR C21 H20 O6 COc1cc(ccc....
128 3ESN - DZ1 C15 H13 Br2 N O2 Cc1cccc(c1....
129 3B56 - DIU C7 H4 I2 O3 c1c(cc(c(c....
130 1Y1D - FHI C13 H7 F2 I O3 c1cc(c(cc1....
131 4DES ic50 = 12.16 uM 57D C15 H10 O4 c1ccc(cc1)....
132 4I87 - H50 C16 H11 Cl2 F O2 c1cc(c(cc1....
133 2B14 - DNF C6 H4 N2 O5 c1cc(c(cc1....
134 4ABQ - 4V2 C8 H6 N2 O2 S c1cc(cc(c1....
135 3NES - B72 C20 H24 O4 Cc1cc(cc(c....
136 4DEW ic50 = 6.38 uM LU2 C15 H10 O6 c1cc(c(cc1....
137 4Y9E - MKT C23 H24 O6 CC(=CCc1c(....
138 4PWI - ROA C18 H16 O8 c1cc(c(cc1....
139 4PWF - PWF C18 H18 O4 COc1cc(ccc....
140 4PWK - PWK C20 H26 O4 C[C@H](Cc1....
141 4Y9F - MKT C23 H24 O6 CC(=CCc1c(....
142 4PWJ - 30Z C18 H22 O4 C[C@@H](Cc....
143 4Y9C - MKS C24 H26 O6 CC(=CCc1c(....
144 4Y9G - MKU C24 H26 O6 CC(=CCc1c2....
145 4N86 - GBJ C20 H20 O4 CC1(C=Cc2c....
146 4PWG - 0XR C11 H12 O4 CCOC(=O)/C....
147 5AYT Ki = 0.17 uM L6Y C19 H11 N O4 c1ccc(cc1)....
148 4Y9B - MKS C24 H26 O6 CC(=CCc1c(....
149 4QRF - QAP C17 H16 O4 c1ccc(cc1)....
150 4N87 - GBJ C20 H20 O4 CC1(C=Cc2c....
151 4PWH - PWH C14 H16 O4 CC(=CCOC(=....
152 1KGJ - FL8 C16 H10 Br2 O4 CC1=C(Oc2c....
153 1KGI - T4A C14 H8 I4 O4 c1c(cc(c(c....
154 1IE4 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
155 1SN5 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
156 1SN0 - T44 C15 H11 I4 N O4 c1c(cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7LU; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 7LU 1 1
2 LU2 0.661017 0.857143
3 6B5 0.619048 0.810811
4 6BK 0.564516 0.882353
5 AGI 0.439394 0.771429
6 57D 0.41791 0.771429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TCT; Ligand: 3MI; Similar sites found: 273
This union binding pocket(no: 1) in the query (biounit: 3tct.bio1) has 83 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.001068 0.53045 None
2 2VKL MLT 0.001282 0.52588 None
3 3WUD GLC GAL 0.0008885 0.51539 None
4 1UO5 PIH 0.003359 0.51212 None
5 3JQ3 ADP 0.0004496 0.48703 None
6 1H8P PC 0.004775 0.48437 None
7 1Y2W NAG 0.002935 0.47361 None
8 1JAC AMG 0.01328 0.46747 None
9 2JBH 5GP 0.002315 0.46088 None
10 4K30 NLG 0.002087 0.45771 None
11 1Y7P RIP 0.008644 0.44885 None
12 1JGS SAL 0.04429 0.4444 None
13 4EXO PYR 0.01933 0.4442 None
14 4P9Z NMI PTR 02K ASN NH2 0.007307 0.44311 None
15 3ZF8 GDP 0.004525 0.4429 None
16 1H8G CHT 0.04791 0.44231 None
17 2YLD CMO 0.01436 0.43933 None
18 1SQ5 PAU 0.009281 0.43825 None
19 3LST SAH 0.006541 0.43152 None
20 1B55 4IP 0.006085 0.42876 None
21 1Q3P GLU ALA GLN THR ARG LEU 0.005496 0.42669 None
22 2E1A MSE 0.01321 0.42657 None
23 4IEN GDP 0.0007633 0.42538 None
24 2JGS BTN 0.02086 0.42399 None
25 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.04755 0.42046 None
26 1SQ5 ADP 0.02268 0.40826 None
27 3T2W BTN 0.03096 0.40591 None
28 4KGM ATP 0.02757 0.40458 None
29 3R51 MMA 0.04959 0.42781 1.5748
30 3PMA SCR 0.02313 0.41964 1.5748
31 2Z9C FMN 0.00474 0.41846 1.5748
32 2GNK ATP 0.003343 0.42779 1.78571
33 2JFV FLC 0.00703 0.45477 2.3622
34 1Y42 TYR 0.00506 0.45056 2.3622
35 4MOB ADP 0.00131 0.44983 2.3622
36 1H2K OGA 0.008982 0.44948 2.3622
37 1U3I GSH 0.007976 0.44648 2.3622
38 1H2M OGA 0.01037 0.44637 2.3622
39 3P3N AKG 0.01179 0.4436 2.3622
40 1X8X TYR 0.005649 0.43865 2.3622
41 4B7E OGA 0.01507 0.43315 2.3622
42 2QV7 ADP 0.004332 0.4309 2.3622
43 1F1V DHY 0.01428 0.42502 2.3622
44 1G8S MET 0.02911 0.42396 2.3622
45 3MD0 GDP 0.01583 0.42299 2.3622
46 3CEV ARG 0.01958 0.41877 2.3622
47 2WCI GSH 0.03182 0.41739 2.3622
48 2R14 FMN 0.002054 0.41269 2.3622
49 4GO7 THR 0.02691 0.40863 2.3622
50 1FBL HTA 0.02769 0.40807 2.3622
51 2BII MTV 0.006649 0.4038 2.3622
52 3F8C HT1 0.01895 0.42833 2.38095
53 3EJ0 11X 0.03843 0.41126 2.55102
54 4NC7 I3C 0.01852 0.43924 3.0303
55 1ULE GLA GAL NAG 0.0003332 0.538 3.14961
56 2XI7 XI7 0.004688 0.50342 3.14961
57 1GU3 BGC BGC BGC BGC BGC 0.0009184 0.4851 3.14961
58 3UEC ALA ARG TPO LYS 0.002779 0.48161 3.14961
59 1SC3 MLI 0.009908 0.45971 3.14961
60 4JWX 1N4 0.009207 0.43841 3.14961
61 2DTJ THR 0.007984 0.43202 3.14961
62 3SCH TB6 0.02106 0.43102 3.14961
63 2GWD GLU 0.01202 0.42844 3.14961
64 1NXJ TLA 0.006178 0.42275 3.14961
65 1C1L GAL BGC 0.04644 0.41847 3.14961
66 3GM5 CIT 0.04096 0.41649 3.14961
67 1HKU NAD 0.0007338 0.41556 3.14961
68 4PTZ FMN 0.01015 0.41236 3.14961
69 3FKQ ATP 0.01112 0.41077 3.14961
70 1ZZ7 S0H 0.0378 0.40956 3.14961
71 1NXJ GLV 0.03153 0.4093 3.14961
72 3W8S GSH 0.0484 0.40847 3.14961
73 3PMD 11A 0.02831 0.40765 3.14961
74 4Q3F TLA 0.01911 0.43313 3.4188
75 5RHN 8BR 0.01889 0.40477 3.47826
76 3LTW HLZ 0.01763 0.43488 3.93701
77 3E81 SLB 0.01675 0.43092 3.93701
78 3RK0 AMP 0.01194 0.42029 3.93701
79 1I2L DCS 0.004311 0.42003 3.93701
80 1RZM PEP 0.02822 0.41557 3.93701
81 2CFA FAD 0.008177 0.40345 3.93701
82 1PTR PRB 0.002299 0.48584 4
83 1NU4 MLA 0.03565 0.44258 4.12371
84 1TUV VK3 0.04201 0.43188 4.38596
85 1YOA FMN 0.006852 0.4935 4.40252
86 4W6Z ETF 0.001136 0.50972 4.72441
87 1SS4 GSH 0.005526 0.4967 4.72441
88 1O9U ADZ 0.003426 0.49234 4.72441
89 2NCD ADP 0.001489 0.48153 4.72441
90 5T7I LAT NAG GAL 0.01438 0.47546 4.72441
91 1XE7 GUN 0.0151 0.4567 4.72441
92 2OFD NGA 0.01222 0.44282 4.72441
93 1MXI SAH 0.001403 0.4424 4.72441
94 2OFE NAG 0.01475 0.43875 4.72441
95 3U1T MLI 0.01989 0.43764 4.72441
96 3QV9 QV7 0.01236 0.43731 4.72441
97 2QCX PF1 0.01423 0.43434 4.72441
98 3ZGE ASP 0.03021 0.43378 4.72441
99 1NML CIT 0.01226 0.43259 4.72441
100 1JN2 SFP 0.03827 0.43247 4.72441
101 1W3R PYR 0.03404 0.43098 4.72441
102 1CKM GTP 0.01289 0.42705 4.72441
103 2VAR AMP 0.01391 0.42136 4.72441
104 4L7I SAM 0.007736 0.41705 4.72441
105 2VAR ANP 0.007962 0.40683 4.72441
106 3O7B SAH 0.01161 0.40679 4.72441
107 1K6M AGS 0.008366 0.40603 4.72441
108 3PNA CMP 0.04027 0.4044 4.72441
109 1GV0 NAD 0.002168 0.40372 4.72441
110 3V1V GST 0.01919 0.4013 4.72441
111 1QZZ SAM 0.02752 0.40124 4.72441
112 2Q8H TF4 0.003705 0.49046 5.51181
113 1RYD GLC 0.00249 0.47715 5.51181
114 2VQ5 HBA 0.005319 0.46714 5.51181
115 2Q3M MLA 0.01223 0.46177 5.51181
116 4N7C AEF 0.009069 0.45523 5.51181
117 3I6B KDO 0.004525 0.45282 5.51181
118 2EB5 OXL 0.008779 0.44997 5.51181
119 2Q8M AMP 0.003066 0.44564 5.51181
120 4C2G ALA ALA ALA ALA 0.005459 0.444 5.51181
121 1KYQ NAD 0.001613 0.44006 5.51181
122 2OHV NHL 0.00774 0.43712 5.51181
123 3NKS ACJ 0.003255 0.43595 5.51181
124 2OWZ CIT 0.01822 0.43416 5.51181
125 2Q09 DI6 0.0105 0.43111 5.51181
126 5D63 FUC GLA GLA 0.0235 0.42863 5.51181
127 2BO4 FLC 0.03291 0.42629 5.51181
128 1P72 THM 0.01684 0.42613 5.51181
129 2GN2 C5P 0.0103 0.41209 5.51181
130 1WDA BAG 0.03388 0.40786 5.51181
131 4EPL JAI 0.02097 0.4029 5.51181
132 3NFZ 3NF 0.03181 0.40188 5.51181
133 1BTN I3P 0.003549 0.5178 5.66038
134 1T0S BML 0.03191 0.43249 5.81395
135 1NF8 BOG 0.0006662 0.51341 6.29921
136 1B74 DGN 0.003478 0.48391 6.29921
137 1Y1A GSH 0.02503 0.46219 6.29921
138 3E5P PPI 0.03134 0.45105 6.29921
139 1XX4 BAM 0.02618 0.44339 6.29921
140 4C6F NCD 0.004461 0.44317 6.29921
141 4C6F DOR 0.004461 0.44317 6.29921
142 1GJW GLC 0.02795 0.42998 6.29921
143 2W8Q SIN 0.03394 0.42559 6.29921
144 4RJK PYR 0.04402 0.42494 6.29921
145 4IXW IXW 0.01505 0.42399 6.29921
146 1NF8 ISC 0.01365 0.41779 6.29921
147 4M37 SAH 0.008895 0.40809 6.29921
148 2AG8 NAP 0.008311 0.40614 6.29921
149 5T4J PLP ABU 0.02456 0.40333 6.29921
150 1E4E PHY 0.02066 0.40317 6.29921
151 4J7H TLO 0.01077 0.40195 6.29921
152 2ZWS PLM 0.0007031 0.55288 7.08661
153 4WVW SLT 0.009195 0.48483 7.08661
154 4KCT PYR 0.002512 0.45927 7.08661
155 4B16 NAG 0.02172 0.45511 7.08661
156 1C3V PDC 0.007689 0.44725 7.08661
157 1H16 PYR 0.02195 0.44124 7.08661
158 3M6W SAM 0.002568 0.44014 7.08661
159 1H16 DTL 0.03305 0.43773 7.08661
160 3GF2 SAL 0.02684 0.43654 7.08661
161 2VDJ HSE 0.02996 0.43397 7.08661
162 3SIX GDP 0.005909 0.43342 7.08661
163 4KCT FDP 0.007271 0.42955 7.08661
164 2P69 PLP 0.02029 0.42689 7.08661
165 2JC9 ADN 0.02238 0.42032 7.08661
166 2Q1A 2KT 0.0379 0.41819 7.08661
167 2EJU SAH 0.009916 0.40945 7.08661
168 3QO8 SSA 0.0183 0.40533 7.08661
169 3W54 RNB 0.02484 0.40312 7.08661
170 2P8O BVA 0.01159 0.41005 7.2165
171 1Y75 NAG 0.01981 0.41854 7.62712
172 4JCA CIT 0.004763 0.49314 7.87402
173 2BZ1 TAU 0.02153 0.46349 7.87402
174 2DVZ GLU 0.002122 0.45738 7.87402
175 3BY8 MLT 0.009537 0.4541 7.87402
176 3R6K FUC GAL GLA 0.02427 0.43316 7.87402
177 2C5S AMP 0.009733 0.4326 7.87402
178 4M51 BEZ 0.0329 0.43177 7.87402
179 2YFT DQR 0.00447 0.43034 7.87402
180 2XNJ FAD 0.01461 0.42902 7.87402
181 3O2K DST 0.02253 0.42018 7.87402
182 1QD0 RR6 0.01214 0.41997 7.87402
183 4LIT AKG 0.03734 0.41399 7.87402
184 4G28 0W8 0.02908 0.41091 7.87402
185 2FH5 GTP 0.00813 0.40957 7.87402
186 3RF4 FUN 0.03521 0.41102 8.62069
187 1MZV AMP 0.002103 0.45755 8.66142
188 1AX2 NDG GAL 0.004319 0.45377 8.66142
189 5E89 TD2 0.01502 0.45334 8.66142
190 2DDH HXD 0.00104 0.43955 8.66142
191 1DXY NAD 0.000571 0.43114 8.66142
192 1H0C AOA 0.03952 0.42214 8.66142
193 4E28 0MZ 0.0362 0.41466 8.66142
194 2Y7P SAL 0.03777 0.40958 8.66142
195 2WMO GTP 0.01884 0.40818 8.66142
196 1LVL NAD 0.008805 0.40521 8.66142
197 2HVK TBA 0.01889 0.43338 8.6758
198 1Z44 NPO 0.01432 0.47421 9.44882
199 2ZJ5 ADP 0.009618 0.44256 9.44882
200 1PX8 XYP 0.01299 0.43626 9.44882
201 9LDT NAD 0.001946 0.4026 9.44882
202 4COQ SAN 0.002419 0.47777 10.2362
203 1B5E DCM 0.001511 0.46927 10.2362
204 4M5P 23W 0.008104 0.46436 10.2362
205 1Q11 TYE 0.004481 0.45302 10.2362
206 2HFK E4H 0.00559 0.44854 10.2362
207 4HZO COA 0.0124 0.43235 10.2362
208 2IZ1 ATR 0.02366 0.42848 10.2362
209 4JP3 CIT 0.00884 0.4259 10.2362
210 2YIV YIV 0.04537 0.42422 10.2362
211 4JRB PGT 0.01223 0.41984 10.2362
212 3A1I UNU 0.02424 0.41065 10.2362
213 2HNK SAH 0.008284 0.40927 10.2362
214 4M5P FMN 0.006912 0.40911 10.2362
215 3HF3 FMN 0.009416 0.40412 10.2362
216 2Q28 ADP 0.01447 0.40005 10.2362
217 1A5V Y3 0.01117 0.43943 11.0236
218 2DWU DGL 0.009063 0.43401 11.0236
219 2Z1U ATP 0.007357 0.42152 11.0236
220 3SHR CMP 0.01594 0.41874 11.0236
221 1GPJ CIT 0.04576 0.41404 11.0236
222 1HK8 DGT 0.01183 0.40969 11.0236
223 2FOI JPA 0.03078 0.40603 11.0236
224 3BK2 U5P 0.03461 0.40029 11.0236
225 1UW1 ADP 0.02162 0.42555 11.25
226 4LO6 SIA GAL 0.003492 0.48008 11.811
227 4WVH ASP HIS ASP ALA HIS ALA 0.01046 0.43119 11.811
228 3OAI MAL 0.03937 0.42756 11.811
229 1YHM AHD 0.02479 0.42267 11.811
230 4B4D FAD 0.002979 0.42264 11.811
231 3CH5 GDP 0.01159 0.42084 11.811
232 4WVH MAL 0.0249 0.41203 11.811
233 1UOU CMU 0.01943 0.40762 11.811
234 2YCD GTB 0.03399 0.40063 11.811
235 3F81 STT 0.01266 0.46095 12.5984
236 1AUA BOG 0.004308 0.45382 12.5984
237 1QH9 LAC 0.01341 0.4408 12.5984
238 1V6A TRE 0.01465 0.43373 12.5984
239 1EP2 FAD 0.001766 0.42419 12.5984
240 2CE7 ADP 0.01154 0.41713 12.5984
241 4B9E FAH 0.007118 0.46064 13.3858
242 3LM9 ADP 0.00147 0.45932 13.3858
243 1I1Q TRP 0.0222 0.41628 13.3858
244 2Y6P CTP 0.02159 0.41289 13.3858
245 3GTD MLI 0.04318 0.4109 13.3858
246 3I8T LBT 0.04116 0.4078 13.3858
247 1NYT NAP 0.004557 0.4039 13.3858
248 4E1M TQ2 0.03943 0.40121 14.1732
249 2RCN GDP 0.007358 0.43358 14.9606
250 2PR5 FMN 0.002482 0.4328 14.9606
251 1B7Y FYA 0.001144 0.42425 14.9606
252 1E2S CSN 0.008136 0.42349 15.748
253 4F4S EFO 0.01101 0.43478 15.7895
254 1LNX URI 0.0259 0.41732 16.0494
255 4WBD ADP 0.03457 0.42517 16.5354
256 4LN7 1ZQ 0.01641 0.40401 16.5354
257 4LHM AZZ 0.004374 0.45904 17.3228
258 1UF5 CDT 0.01735 0.4171 17.3228
259 1POC GEL 0.01592 0.40455 17.3228
260 2FYU FDN 0.01673 0.40059 19.7531
261 1PEA ACM 0.005208 0.47458 20.4724
262 1QO0 BMD 0.01102 0.44506 20.4724
263 1RYI GOA 0.005218 0.50438 22.0472
264 3KYF 5GP 5GP 0.003601 0.44727 22.8346
265 3WCS MAN NAG 0.02529 0.41781 23.622
266 3WCS MAN NAG GAL 0.02758 0.40816 23.622
267 2XDQ MGX 0.02687 0.44276 25.1968
268 3TKA CTN 0.006042 0.49134 26.7717
269 3QDY A2G GAL 0.002354 0.49292 27.5591
270 3QDT A2G GAL 0.003005 0.48728 27.5591
271 3QDY CBS 0.0227 0.43467 27.5591
272 4Q0A 4OA 0.01298 0.40489 27.5591
273 3KJQ B94 0.01379 0.41759 34.7368
Pocket No.: 2; Query (leader) PDB : 3TCT; Ligand: 3MI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3tct.bio1) has 83 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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