Receptor
PDB id Resolution Class Description Source Keywords
4CYN 1.4 Å EC: 2.3.1.97 LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE IN COMPLEX WITH AN AMINOACYLPYRROLIDINE INHIBITOR (2B) LEISHMANIA MAJOR TRANSFERASE MYRISTOYLATION INHIBITOR DRUG DESIGN
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND SELECTIVE LEIS N- MYRISTOYLTRANSFERASE INHIBITORS. J.MED.CHEM. V. 57 8664 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYA A:1001;
Valid;
none;
submit data
977.89 C35 H62 N7 O17 P3 S CCCCC...
A6M A:1000;
Valid;
none;
Ki = 1406 nM
407.333 C21 H24 Cl2 N2 O2 c1cc(...
MG A:999;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
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: 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
Ligand no: 2; Ligand: A6M; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 A6M 1 1
2 A6K 1 1
3 A62 0.720588 0.877193
4 UEK 0.643678 0.9
5 YAU 0.484211 0.83871
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
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