Receptor
PDB id Resolution Class Description Source Keywords
4CGO 1.3 Å EC: 2.3.1.97 LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE IN COMPLEX WITH A THIENOPYRIMIDINE INHIBITOR LEISHMANIA MAJOR TRANSFERASE MYRISTOYLATION INHIBITOR THIENOPYRIMIDINE
Ref.: DIVERSE MODES OF BINDING IN STRUCTURES OF LEISHMANI N-MYRISTOYLTRANSFERASE WITH SELECTIVE INHIBITORS IUCRJ V. 1 250 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...
6KV A:1422;
A:1423;
Valid;
Valid;
none;
none;
ic50 = 0.299 uM
344.478 C17 H24 N6 S CN1CC...
MG A:1000;
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 (34)
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 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
20 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
21 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
22 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
23 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
24 6GNV - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
25 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
26 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
27 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
28 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
29 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
30 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
31 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
32 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
33 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
34 6GNH - F4T C21 H26 N2 O5 S COc1ccc(cc....
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
20 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
21 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
22 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
23 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
24 6GNV - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
25 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
26 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
27 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
28 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
29 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
30 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
31 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
32 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
33 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
34 6GNH - F4T C21 H26 N2 O5 S COc1ccc(cc....
50% Homology Family (65)
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 2YND Ki = 32 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
5 5G22 Ki = 0.1 uM YN4 C25 H27 N5 O3 S CCOC(=O)c1....
6 4B11 ic50 = 2.3 uM 7I1 C26 H26 N2 O3 Cc1c2c(ccc....
7 4CAE Ki = 18 nM 3F3 C23 H23 N3 O3 S COc1cccc(c....
8 5O48 - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
9 4B12 ic50 = 10.2 uM C23 C23 H25 N O3 Cc1c2c(ccc....
10 5O4V - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
11 5G1Z Ki = 4.7 uM U53 C16 H16 N2 O3 S CCOC(=O)c1....
12 2YNE Ki = 2.7 nM YNE C22 H25 N5 O2 S Cc1c(c(n(n....
13 4B13 ic50 = 2 uM X25 C23 H23 N3 O3 Cc1c2c(ccc....
14 4A95 ic50 = 2.9 uM 9MT C18 H22 N2 O S CCCCc1c(nc....
15 4B14 ic50 = 0.6 uM 4XB C23 H25 N O5 Cc1c2c(ccc....
16 4C68 - EN5 C27 H53 N5 O4 C1CCC(CC1)....
17 5AG5 - DLR C17 H15 N3 O S c1ccc(cc1)....
18 4CYO Ki = 1.6 nM UEK C29 H30 Cl2 F N3 O3 c1cc(ccc1C....
19 2WSA Kd = 1 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
20 4A2Z - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
21 4UCP Kd = 200 uM 9X3 C13 H20 N2 O CNCc1cccc(....
22 4A33 - PS8 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
23 4CYP - A62 C21 H23 Cl2 N O3 c1cc(ccc1C....
24 4UCM Kd = 180 uM X6W C12 H15 N3 CNCc1cc(nn....
25 5G21 - YN4 C25 H27 N5 O3 S CCOC(=O)c1....
26 6GNS - F65 C30 H43 N3 O4 S CN1CCC(CC1....
27 4CYQ Ki = 59 nM YAU C29 H29 Cl2 F N2 O4 c1cc(ccc1C....
28 4CGP - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
29 6GNT - F5Q C29 H38 N4 O2 S CN1CCC(CC1....
30 2WUU ic50 = 68.7 nM NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
31 5AG6 - 5PE C16 H16 N2 O3 S COc1cc(ccc....
32 4CGL ic50 = 0.031 uM A6K C21 H24 Cl2 N2 O2 c1cc(ccc1C....
33 5AGE - M9M C23 H31 N3 O3 Cc1cc(no1)....
34 6GNU - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
35 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
36 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
37 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
38 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
39 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
40 6GNV - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
41 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
42 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
43 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
44 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
45 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
46 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
47 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
48 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
49 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
50 6GNH - F4T C21 H26 N2 O5 S COc1ccc(cc....
51 4C2X - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
52 4QBJ - 2XQ C25 H23 F3 N2 O3 Cc1c(oc2c1....
53 4UWJ - 7L5 C21 H28 Cl2 F2 N4 O2 S Cc1c(c(n(n....
54 4UWI - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
55 1IIC - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
56 1IID - NHM C36 H64 N7 O17 P3 S CCCCCCCCCC....
57 1IYK Ki = 0.25 uM MIM C33 H52 N6 O4 Cc1nccn1CC....
58 4C2Y - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
59 4C2Z ic50 = 17 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
60 5O6H ic50 = 0.013 uM 9M2 C24 H28 F N5 O Cc1c(c(n(n....
61 5O9V - GLY GLY CYS PHE SER LYS PRO LYS MYR n/a n/a
62 5O9U - GLY CYS SER VAL SER LYS LYS LYS MYR n/a n/a
63 5O6J ic50 = 4.6 nM 9M8 C25 H30 F N5 O Cc1c(c(n(n....
64 5O9T - 1IP CYS PHE SER LYS PRO ARG n/a n/a
65 5MU6 Kd < 210 pM KFK C25 H29 F2 N5 O Cc1c(c(n(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MYA; Similar ligands found: 135
No: Ligand ECFP6 Tc MDL keys Tc
1 UCC 1 1
2 MFK 1 1
3 5F9 1 1
4 ST9 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 MRS 0.829787 1
19 MRR 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 ACO 0.818182 0.988764
27 8Z2 0.818182 0.988889
28 HGG 0.817518 0.955556
29 CAA 0.816176 0.966292
30 3KK 0.80597 0.977528
31 CAO 0.80303 0.923913
32 COS 0.80303 0.934066
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 MCA 0.776978 0.966667
42 COO 0.776978 0.955556
43 COK 0.773723 0.934066
44 SOP 0.773723 0.955556
45 MC4 0.771429 0.925532
46 COA PLM 0.770833 0.966667
47 PLM COA 0.770833 0.966667
48 CMC 0.768116 0.934066
49 COA 0.766917 0.955056
50 BYC 0.765957 0.955556
51 IRC 0.765957 0.966292
52 COW 0.765957 0.945055
53 1GZ 0.765957 0.945055
54 AMX 0.762963 0.94382
55 30N 0.762963 0.876289
56 CAJ 0.76259 0.955556
57 BCA 0.760563 0.945055
58 CMX 0.757353 0.933333
59 A1S 0.757143 0.955556
60 2NE 0.756944 0.934783
61 3CP 0.753521 0.934066
62 COF 0.753521 0.913979
63 ETB 0.75188 0.922222
64 2CP 0.746479 0.945055
65 HAX 0.746377 0.913043
66 1CZ 0.744828 0.945055
67 SCO 0.744526 0.933333
68 NMX 0.742857 0.865979
69 2KQ 0.741259 0.977778
70 FAM 0.73913 0.913043
71 FCX 0.73913 0.903226
72 SCD 0.737589 0.933333
73 4CA 0.736111 0.923913
74 MCD 0.735714 0.955556
75 CA6 0.735714 0.887755
76 WCA 0.72973 0.934783
77 4KX 0.724832 0.924731
78 CCQ 0.721088 0.935484
79 CIC 0.721088 0.934066
80 0FQ 0.716216 0.934066
81 4CO 0.716216 0.923913
82 DAK 0.715232 0.924731
83 UCA 0.7125 0.977778
84 01A 0.711409 0.894737
85 HFQ 0.708609 0.913979
86 1CV 0.706667 0.955556
87 CA8 0.705479 0.868687
88 YE1 0.703448 0.923077
89 1HA 0.703226 0.934783
90 NHQ 0.701299 0.944444
91 S0N 0.697987 0.913043
92 F8G 0.694268 0.93617
93 01K 0.687898 0.955556
94 7L1 0.683099 0.988764
95 CA3 0.675 0.934066
96 COT 0.672956 0.934066
97 CA5 0.664634 0.894737
98 CO7 0.657718 0.955556
99 93P 0.650602 0.923913
100 93M 0.641176 0.923913
101 COD 0.624114 0.94382
102 5TW 0.605556 0.93617
103 4BN 0.605556 0.93617
104 HMG 0.601266 0.923077
105 JBT 0.597826 0.916667
106 OXT 0.585635 0.93617
107 BSJ 0.548913 0.904255
108 ASP ASP ASP ILE CMC NH2 0.531073 0.913043
109 191 0.524691 0.887755
110 PAP 0.515385 0.775281
111 SFC 0.49711 0.956044
112 RFC 0.49711 0.956044
113 ACE SER ASP ALY THR NH2 COA 0.481865 0.913043
114 PPS 0.481481 0.721649
115 A3P 0.469231 0.764045
116 1ZZ 0.468531 0.866667
117 0WD 0.467949 0.755319
118 OMR 0.45098 0.877778
119 S2N 0.443662 0.688889
120 PTJ 0.428571 0.833333
121 PUA 0.426829 0.784946
122 MYR AMP 0.425676 0.846154
123 3AM 0.423077 0.752809
124 MDE 0.419689 0.978022
125 A22 0.416667 0.777778
126 NA7 0.414966 0.820225
127 5SV 0.413793 0.853933
128 YLB 0.411392 0.888889
129 PAJ 0.410959 0.844444
130 ATR 0.407143 0.764045
131 WAQ 0.402685 0.822222
132 YLP 0.401274 0.888889
133 A2D 0.4 0.766667
134 A2R 0.4 0.777778
135 3OD 0.4 0.788889
Ligand no: 2; Ligand: 6KV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6KV 1 1
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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