Receptor
PDB id Resolution Class Description Source Keywords
4C7H 1.4 Å EC: 2.3.1.97 LEISMANIA MAJOR N-MYRISTOYLTRANSFERASE IN COMPLEX WITH A PEPTIDOMIMETIC (-NH2) MOLECULE LEISHMANIA MAJOR TRANSFERASE MYRISTOYLATION
Ref.: PEPTIDOMIMETIC INHIBITORS OF N-MYRISTOYLTRANSFERASE HUMAN MALARIA AND LEISHMANIASIS PARASITES. ORG.BIOMOL.CHEM. V. 12 8132 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:1428;
A:1427;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
MG A:1422;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
COA A:1424;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
ENF A:1426;
Valid;
none;
submit data
722.096 C41 H79 N5 O5 CCCCC...
EN5 A:1423;
Valid;
none;
submit data
511.741 C27 H53 N5 O4 C1CCC...
MYA A:1425;
Valid;
none;
submit data
977.89 C35 H62 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WSA 1.6 Å EC: 2.3.1.97 CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N- MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A P YRAZOLE SULPHONAMIDE LIGAND (DDD85646) LEISHMANIA MAJOR ACYLTRANSFERASE TRANSFERASE DRUG DISCOVERY
Ref.: N-MYRISTOYLTRANSFERASE INHIBITORS AS NEW LEADS TO TREAT SLEEPING SICKNESS. NATURE V. 464 728 2010
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5AG5 - DLR C17 H15 N3 O S c1ccc(cc1)....
2 4CYO Ki = 1.6 nM UEK C29 H30 Cl2 F N3 O3 c1cc(ccc1C....
3 2WSA Kd = 1 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
4 4A2Z - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
5 4UCP Kd = 200 uM 9X3 C13 H20 N2 O CNCc1cccc(....
6 4A33 - PS8 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
7 4CYP - A62 C21 H23 Cl2 N O3 c1cc(ccc1C....
8 4UCM Kd = 180 uM X6W C12 H15 N3 CNCc1cc(nn....
9 5G21 - YN4 C25 H27 N5 O3 S CCOC(=O)c1....
10 6GNS - F65 C30 H43 N3 O4 S CN1CCC(CC1....
11 4CYQ Ki = 59 nM YAU C29 H29 Cl2 F N2 O4 c1cc(ccc1C....
12 4CGP - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
13 6GNT - F5Q C29 H38 N4 O2 S CN1CCC(CC1....
14 2WUU ic50 = 68.7 nM NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
15 5AG6 - 5PE C16 H16 N2 O3 S COc1cc(ccc....
16 4CGL ic50 = 0.031 uM A6K C21 H24 Cl2 N2 O2 c1cc(ccc1C....
17 5AGE - M9M C23 H31 N3 O3 Cc1cc(no1)....
18 6GNU - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
19 6EU5 Ki = 2 nM BXN C23 H33 Cl2 N5 O2 S Cc1c(c(n(n....
20 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
21 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
22 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
23 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
24 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
25 6GNV - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
26 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
27 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
28 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
29 6EWF - 31A C21 H25 N3 O3 [H]/N=C(Cc....
30 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
31 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
32 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
33 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
34 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
35 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
36 6GNH - F4T C21 H26 N2 O5 S COc1ccc(cc....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5AG5 - DLR C17 H15 N3 O S c1ccc(cc1)....
2 4CYO Ki = 1.6 nM UEK C29 H30 Cl2 F N3 O3 c1cc(ccc1C....
3 2WSA Kd = 1 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
4 4A2Z - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
5 4UCP Kd = 200 uM 9X3 C13 H20 N2 O CNCc1cccc(....
6 4A33 - PS8 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
7 4CYP - A62 C21 H23 Cl2 N O3 c1cc(ccc1C....
8 4UCM Kd = 180 uM X6W C12 H15 N3 CNCc1cc(nn....
9 5G21 - YN4 C25 H27 N5 O3 S CCOC(=O)c1....
10 6GNS - F65 C30 H43 N3 O4 S CN1CCC(CC1....
11 4CYQ Ki = 59 nM YAU C29 H29 Cl2 F N2 O4 c1cc(ccc1C....
12 4CGP - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
13 6GNT - F5Q C29 H38 N4 O2 S CN1CCC(CC1....
14 2WUU ic50 = 68.7 nM NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
15 5AG6 - 5PE C16 H16 N2 O3 S COc1cc(ccc....
16 4CGL ic50 = 0.031 uM A6K C21 H24 Cl2 N2 O2 c1cc(ccc1C....
17 5AGE - M9M C23 H31 N3 O3 Cc1cc(no1)....
18 6GNU - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
19 6EU5 Ki = 2 nM BXN C23 H33 Cl2 N5 O2 S Cc1c(c(n(n....
20 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
21 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
22 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
23 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
24 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
25 6GNV - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
26 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
27 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
28 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
29 6EWF - 31A C21 H25 N3 O3 [H]/N=C(Cc....
30 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
31 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
32 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
33 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
34 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
35 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
36 6GNH - F4T C21 H26 N2 O5 S COc1ccc(cc....
50% Homology Family (76)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CAF Ki = 75 nM 370 C21 H23 N5 O2 S Cc1c(c(n[n....
2 4B10 - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
3 4BBH Ki = 0.08 uM YBN C22 H23 N O4 S COc1cccc(c....
4 6MAY - YNC C35 H58 N7 O17 P3 S CC(C)(COP(....
5 2YND Ki = 32 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
6 5G22 Ki = 0.1 uM YN4 C25 H27 N5 O3 S CCOC(=O)c1....
7 4B11 ic50 = 2.3 uM 7I1 C26 H26 N2 O3 Cc1c2c(ccc....
8 6MB1 - JCY C25 H30 F N5 O Cc1c(c(n(n....
9 4CAE Ki = 18 nM 3F3 C23 H23 N3 O3 S COc1cccc(c....
10 5O48 - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
11 4B12 ic50 = 10.2 uM C23 C23 H25 N O3 Cc1c2c(ccc....
12 6MB0 - JCY C25 H30 F N5 O Cc1c(c(n(n....
13 5O4V - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
14 5G1Z Ki = 4.7 uM U53 C16 H16 N2 O3 S CCOC(=O)c1....
15 6NXG - L7Y C23 H22 Cl N3 O3 c1cc(cc(c1....
16 2YNE Ki = 2.7 nM YNE C22 H25 N5 O2 S Cc1c(c(n(n....
17 4B13 ic50 = 2 uM X25 C23 H23 N3 O3 Cc1c2c(ccc....
18 4A95 ic50 = 2.9 uM 9MT C18 H22 N2 O S CCCCc1c(nc....
19 4B14 ic50 = 0.6 uM 4XB C23 H25 N O5 Cc1c2c(ccc....
20 4C68 - EN5 C27 H53 N5 O4 C1CCC(CC1)....
21 6MAZ - 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
22 5AG5 - DLR C17 H15 N3 O S c1ccc(cc1)....
23 4CYO Ki = 1.6 nM UEK C29 H30 Cl2 F N3 O3 c1cc(ccc1C....
24 2WSA Kd = 1 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
25 4A2Z - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
26 4UCP Kd = 200 uM 9X3 C13 H20 N2 O CNCc1cccc(....
27 4A33 - PS8 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
28 4CYP - A62 C21 H23 Cl2 N O3 c1cc(ccc1C....
29 4UCM Kd = 180 uM X6W C12 H15 N3 CNCc1cc(nn....
30 5G21 - YN4 C25 H27 N5 O3 S CCOC(=O)c1....
31 6GNS - F65 C30 H43 N3 O4 S CN1CCC(CC1....
32 4CYQ Ki = 59 nM YAU C29 H29 Cl2 F N2 O4 c1cc(ccc1C....
33 4CGP - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
34 6GNT - F5Q C29 H38 N4 O2 S CN1CCC(CC1....
35 2WUU ic50 = 68.7 nM NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
36 5AG6 - 5PE C16 H16 N2 O3 S COc1cc(ccc....
37 4CGL ic50 = 0.031 uM A6K C21 H24 Cl2 N2 O2 c1cc(ccc1C....
38 5AGE - M9M C23 H31 N3 O3 Cc1cc(no1)....
39 6GNU - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
40 6EU5 Ki = 2 nM BXN C23 H33 Cl2 N5 O2 S Cc1c(c(n(n....
41 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
42 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
43 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
44 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
45 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
46 6GNV - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
47 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
48 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
49 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
50 6EWF - 31A C21 H25 N3 O3 [H]/N=C(Cc....
51 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
52 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
53 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
54 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
55 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
56 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
57 6GNH - F4T C21 H26 N2 O5 S COc1ccc(cc....
58 6FZ5 Ki = 430 nM BXN C23 H33 Cl2 N5 O2 S Cc1c(c(n(n....
59 4C2Y - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
60 4C2Z ic50 = 17 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
61 6FZ3 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
62 5O6H ic50 = 0.013 uM 9M2 C24 H28 F N5 O Cc1c(c(n(n....
63 6FZ2 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
64 5O9V - GLY GLY CYS PHE SER LYS PRO LYS MYR n/a n/a
65 5O9U - GLY CYS SER VAL SER LYS LYS LYS MYR n/a n/a
66 6F56 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
67 5O6J ic50 = 4.6 nM 9M8 C25 H30 F N5 O Cc1c(c(n(n....
68 5O9T - 1IP CYS PHE SER LYS PRO ARG n/a n/a
69 5MU6 Kd < 210 pM KFK C25 H29 F2 N5 O Cc1c(c(n(n....
70 4C2X - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
71 4QBJ - 2XQ C25 H23 F3 N2 O3 Cc1c(oc2c1....
72 4UWJ - 7L5 C21 H28 Cl2 F2 N4 O2 S Cc1c(c(n(n....
73 4UWI - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
74 1IIC - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
75 1IID - NHM C36 H64 N7 O17 P3 S CCCCCCCCCC....
76 1IYK Ki = 0.25 uM MIM C33 H52 N6 O4 Cc1nccn1CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 233
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 30N 0.871795 0.913979
7 AMX 0.871795 0.988235
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FCX 0.857143 0.94382
12 FAM 0.857143 0.954545
13 ACO 0.857143 0.965909
14 HAX 0.85 0.954545
15 FYN 0.842975 1
16 3KK 0.842975 0.977012
17 YZS 0.836066 0.885417
18 MCD 0.836066 0.954545
19 KGP 0.836066 0.885417
20 CA6 0.836066 0.885417
21 OXK 0.836066 0.977012
22 COK 0.836066 0.977012
23 SOP 0.836066 0.977012
24 1VU 0.829268 0.965909
25 CO6 0.829268 0.977012
26 CMC 0.829268 0.977012
27 NMX 0.829268 0.903226
28 CAJ 0.822581 0.954545
29 SCD 0.822581 0.976744
30 2MC 0.822581 0.934066
31 2CP 0.81746 0.965909
32 MLC 0.816 0.977012
33 A1S 0.816 0.977012
34 1HE 0.816 0.955056
35 BCO 0.816 0.977012
36 IVC 0.816 0.988372
37 3HC 0.816 0.988372
38 KGJ 0.816 0.893617
39 COD 0.810345 0.988235
40 YE1 0.809524 0.965517
41 MCA 0.809524 0.965909
42 LCV 0.809524 0.876289
43 SO5 0.809524 0.876289
44 CAA 0.809524 0.988372
45 COO 0.809524 0.977012
46 SCA 0.80315 0.977012
47 YXR 0.80315 0.885417
48 MC4 0.80315 0.923913
49 YXS 0.80315 0.885417
50 IRC 0.796875 0.988372
51 COF 0.796875 0.955056
52 KFV 0.796875 0.894737
53 2KQ 0.796875 0.955056
54 3CP 0.796875 0.977012
55 1GZ 0.796875 0.965909
56 CA8 0.796875 0.885417
57 HGG 0.796875 0.977012
58 BYC 0.796875 0.977012
59 KGA 0.796875 0.884211
60 COW 0.796875 0.965909
61 4CA 0.790698 0.965909
62 BCA 0.790698 0.965909
63 FAQ 0.790698 0.977012
64 HXC 0.784615 0.955056
65 GRA 0.784615 0.977012
66 1CV 0.781955 0.977012
67 TGC 0.778626 0.965909
68 2NE 0.772727 0.955056
69 CO8 0.772727 0.955056
70 S0N 0.772727 0.954545
71 CIC 0.772727 0.977012
72 1CZ 0.772727 0.965909
73 UCC 0.766917 0.955056
74 DCC 0.766917 0.955056
75 ST9 0.766917 0.955056
76 5F9 0.766917 0.955056
77 MFK 0.766917 0.955056
78 4CO 0.766917 0.965909
79 0FQ 0.766917 0.977012
80 MYA 0.766917 0.955056
81 0ET 0.761194 0.955056
82 01A 0.761194 0.934066
83 CS8 0.755556 0.944444
84 WCA 0.755556 0.955056
85 NHW 0.75 0.955056
86 HDC 0.75 0.955056
87 4KX 0.75 0.944444
88 UOQ 0.75 0.955056
89 NHM 0.75 0.955056
90 MRS 0.744526 0.955056
91 MRR 0.744526 0.955056
92 HFQ 0.744526 0.955056
93 YNC 0.73913 0.965909
94 J5H 0.73913 0.977012
95 DAK 0.73913 0.944444
96 COA FLC 0.736 0.965116
97 8Z2 0.733813 0.944444
98 NHQ 0.723404 0.988372
99 F8G 0.715278 0.913979
100 1HA 0.713287 0.955056
101 01K 0.708333 0.977012
102 COT 0.703448 0.977012
103 CCQ 0.695652 0.934066
104 CA3 0.693878 0.977012
105 7L1 0.692308 0.965909
106 CA5 0.671053 0.934066
107 93P 0.666667 0.965909
108 UCA 0.666667 0.955056
109 CO7 0.664234 0.977012
110 N9V 0.647887 0.922222
111 93M 0.64557 0.965909
112 OXT 0.634146 0.913979
113 4BN 0.607143 0.913979
114 5TW 0.607143 0.913979
115 PAP 0.603604 0.811765
116 JBT 0.598837 0.894737
117 BSJ 0.592814 0.944444
118 HMG 0.581081 0.943182
119 COA PLM 0.573333 0.922222
120 PLM COA 0.573333 0.922222
121 A3P 0.54955 0.8
122 PPS 0.547009 0.752688
123 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
124 0WD 0.521739 0.788889
125 SFC 0.490683 0.955056
126 RFC 0.490683 0.955056
127 191 0.490196 0.865979
128 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
129 3AM 0.482143 0.788235
130 PTJ 0.48062 0.872093
131 4PS 0.477477 0.682353
132 A22 0.468254 0.813953
133 A2D 0.465517 0.802326
134 PUA 0.462585 0.820225
135 PAJ 0.460938 0.883721
136 HQG 0.460317 0.813953
137 SAP 0.459016 0.806818
138 ATR 0.459016 0.8
139 AGS 0.459016 0.806818
140 3OD 0.458015 0.825581
141 ADP 0.453782 0.823529
142 9BG 0.451389 0.788889
143 A2R 0.448819 0.813953
144 8LE 0.448 0.848837
145 BA3 0.445378 0.802326
146 NA7 0.442748 0.858824
147 OAD 0.442748 0.825581
148 HEJ 0.442623 0.823529
149 ATP 0.442623 0.823529
150 B4P 0.441667 0.802326
151 AP5 0.441667 0.802326
152 AQP 0.439024 0.823529
153 2A5 0.439024 0.847059
154 5FA 0.439024 0.823529
155 AR6 0.439024 0.802326
156 APR 0.439024 0.802326
157 AN2 0.438017 0.813953
158 AT4 0.438017 0.816092
159 48N 0.435714 0.808989
160 M33 0.434426 0.813953
161 8LQ 0.434109 0.837209
162 9X8 0.431818 0.806818
163 SRP 0.429688 0.837209
164 ANP 0.428571 0.804598
165 ADQ 0.427481 0.804598
166 YLB 0.426573 0.908046
167 YLP 0.425532 0.886364
168 5AL 0.425197 0.813953
169 7D3 0.425 0.793103
170 AD9 0.424 0.804598
171 APU 0.423611 0.786517
172 7D4 0.422764 0.793103
173 CA0 0.422764 0.804598
174 25L 0.422222 0.813953
175 ATF 0.421875 0.795455
176 F2R 0.421769 0.865169
177 NJP 0.421769 0.806818
178 A2P 0.421488 0.788235
179 A A A 0.421053 0.813953
180 8QN 0.419847 0.813953
181 PNS 0.419643 0.682353
182 ACP 0.419355 0.825581
183 KG4 0.419355 0.804598
184 8LH 0.418605 0.837209
185 J4G 0.41791 0.848837
186 NDP 0.417808 0.788889
187 ACQ 0.417323 0.825581
188 A1R 0.416667 0.882353
189 ATP A A A 0.416058 0.770115
190 ATP A 0.416058 0.770115
191 AMP 0.415254 0.8
192 A 0.415254 0.8
193 FYA 0.414815 0.813953
194 TXA 0.414815 0.816092
195 1ZZ 0.414815 0.842697
196 NB8 0.414815 0.808989
197 00A 0.413534 0.758242
198 DLL 0.413534 0.793103
199 AHX 0.413534 0.829545
200 PAX 0.412903 0.793478
201 DQV 0.411348 0.813953
202 OMR 0.409722 0.853933
203 9ZD 0.409091 0.818182
204 OOB 0.409091 0.793103
205 25A 0.409091 0.802326
206 9ZA 0.409091 0.818182
207 NPW 0.408163 0.822222
208 6YZ 0.407692 0.825581
209 A A 0.407407 0.781609
210 WAQ 0.407407 0.860465
211 TAT 0.40625 0.816092
212 T99 0.40625 0.816092
213 A3R 0.406015 0.882353
214 AMO 0.406015 0.837209
215 4AD 0.406015 0.827586
216 B5Y 0.405797 0.786517
217 YAP 0.405797 0.806818
218 FA5 0.405797 0.816092
219 TXP 0.405405 0.829545
220 ABM 0.404959 0.781609
221 45A 0.404959 0.781609
222 PRX 0.404762 0.825581
223 BIS 0.404412 0.818182
224 ME8 0.404412 0.842697
225 AFH 0.404255 0.78022
226 J7V 0.403846 0.778947
227 LQJ 0.402878 0.781609
228 NAI 0.402778 0.777778
229 ODP 0.402685 0.78022
230 DAL AMP 0.401515 0.793103
231 SRA 0.4 0.784091
232 ADX 0.4 0.752688
233 AU1 0.4 0.804598
Ligand no: 2; Ligand: ENF; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ENF 1 1
2 EN5 0.785714 0.895833
3 JJ1 0.758621 0.895833
4 MIM 0.512605 0.69697
Ligand no: 3; Ligand: EN5; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 EN5 1 1
2 JJ1 0.90411 1
3 ENF 0.785714 0.895833
4 MIM 0.537037 0.671875
Ligand no: 4; Ligand: MYA; Similar ligands found: 149
No: Ligand ECFP6 Tc MDL keys Tc
1 ST9 1 1
2 UCC 1 1
3 5F9 1 1
4 MFK 1 1
5 DCC 1 1
6 MYA 1 1
7 CO8 0.992126 1
8 HXC 0.945736 1
9 BCO 0.877863 0.977528
10 YNC 0.876812 0.945055
11 HDC 0.862319 1
12 GRA 0.859259 0.955556
13 1HE 0.849624 0.956044
14 1VU 0.848485 0.988764
15 SCA 0.837037 0.955556
16 IVC 0.835821 0.966292
17 3HC 0.835821 0.966292
18 MRR 0.829787 1
19 MRS 0.829787 1
20 CS8 0.828571 0.988889
21 NHM 0.822695 0.977778
22 NHW 0.822695 0.977778
23 UOQ 0.822695 0.977778
24 MLC 0.822222 0.955556
25 0ET 0.821429 0.977778
26 8Z2 0.818182 0.988889
27 ACO 0.818182 0.988764
28 HGG 0.817518 0.955556
29 CAA 0.816176 0.966292
30 3KK 0.80597 0.977528
31 COS 0.80303 0.934066
32 CAO 0.80303 0.923913
33 OXK 0.8 0.955556
34 FAQ 0.798561 0.955556
35 CO6 0.794118 0.977528
36 0T1 0.793893 0.955056
37 2MC 0.788321 0.935484
38 TGC 0.787234 0.945055
39 FYN 0.779412 0.955056
40 DCA 0.778626 0.955056
41 COO 0.776978 0.955556
42 MCA 0.776978 0.966667
43 COK 0.773723 0.934066
44 SOP 0.773723 0.955556
45 YXS 0.771429 0.887755
46 MC4 0.771429 0.925532
47 YXR 0.771429 0.887755
48 COA PLM 0.770833 0.966667
49 PLM COA 0.770833 0.966667
50 CMC 0.768116 0.934066
51 COA 0.766917 0.955056
52 COW 0.765957 0.945055
53 IRC 0.765957 0.966292
54 BYC 0.765957 0.955556
55 1GZ 0.765957 0.945055
56 KFV 0.765957 0.896907
57 AMX 0.762963 0.94382
58 30N 0.762963 0.876289
59 CAJ 0.76259 0.955556
60 BCA 0.760563 0.945055
61 CMX 0.757353 0.933333
62 A1S 0.757143 0.955556
63 2NE 0.756944 0.934783
64 3CP 0.753521 0.934066
65 COF 0.753521 0.913979
66 ETB 0.75188 0.922222
67 2CP 0.746479 0.945055
68 HAX 0.746377 0.913043
69 1CZ 0.744828 0.945055
70 SCO 0.744526 0.933333
71 NMX 0.742857 0.865979
72 2KQ 0.741259 0.977778
73 FAM 0.73913 0.913043
74 FCX 0.73913 0.903226
75 SCD 0.737589 0.933333
76 4CA 0.736111 0.923913
77 MCD 0.735714 0.955556
78 CA6 0.735714 0.887755
79 WCA 0.72973 0.934783
80 4KX 0.724832 0.924731
81 KGP 0.723404 0.887755
82 YZS 0.723404 0.887755
83 CIC 0.721088 0.934066
84 CCQ 0.721088 0.935484
85 4CO 0.716216 0.923913
86 0FQ 0.716216 0.934066
87 J5H 0.715232 0.955556
88 DAK 0.715232 0.924731
89 UCA 0.7125 0.977778
90 01A 0.711409 0.894737
91 HFQ 0.708609 0.913979
92 KGJ 0.708333 0.876289
93 1CV 0.706667 0.955556
94 KGA 0.705479 0.867347
95 CA8 0.705479 0.868687
96 YE1 0.703448 0.923077
97 LCV 0.703448 0.878788
98 SO5 0.703448 0.878788
99 1HA 0.703226 0.934783
100 NHQ 0.701299 0.944444
101 S0N 0.697987 0.913043
102 F8G 0.694268 0.93617
103 01K 0.687898 0.955556
104 7L1 0.683099 0.988764
105 CA3 0.675 0.934066
106 COT 0.672956 0.934066
107 CA5 0.664634 0.894737
108 CO7 0.657718 0.955556
109 93P 0.650602 0.923913
110 93M 0.641176 0.923913
111 N9V 0.632258 0.923913
112 COD 0.624114 0.94382
113 5TW 0.605556 0.93617
114 4BN 0.605556 0.93617
115 HMG 0.601266 0.923077
116 JBT 0.597826 0.916667
117 OXT 0.585635 0.93617
118 COA FLC 0.573333 0.922222
119 BSJ 0.548913 0.904255
120 ASP ASP ASP ILE CMC NH2 0.531073 0.913043
121 191 0.524691 0.887755
122 PAP 0.515385 0.775281
123 RFC 0.49711 0.956044
124 SFC 0.49711 0.956044
125 ACE SER ASP ALY THR NH2 COA 0.481865 0.913043
126 PPS 0.481481 0.721649
127 A3P 0.469231 0.764045
128 1ZZ 0.468531 0.866667
129 0WD 0.467949 0.755319
130 OMR 0.45098 0.877778
131 S2N 0.443662 0.688889
132 PTJ 0.428571 0.833333
133 PUA 0.426829 0.784946
134 MYR AMP 0.425676 0.846154
135 3AM 0.423077 0.752809
136 MDE 0.419689 0.978022
137 A22 0.416667 0.777778
138 9BG 0.416149 0.755319
139 NA7 0.414966 0.820225
140 5SV 0.413793 0.853933
141 YLB 0.411392 0.888889
142 PAJ 0.410959 0.844444
143 ATR 0.407143 0.764045
144 WAQ 0.402685 0.822222
145 YLP 0.401274 0.888889
146 A2R 0.4 0.777778
147 3OD 0.4 0.788889
148 HQG 0.4 0.777778
149 A2D 0.4 0.766667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WSA; Ligand: 646; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2wsa.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WSA; Ligand: MYA; 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: 2wsa.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback