Receptor
PDB id Resolution Class Description Source Keywords
4B10 1.56 Å EC: 2.3.1.97 PLASMODIUM VIVAX N-MYRISTOYLTRANSFERASE WITH A NON- HYDROLYSABLE CO-FACTOR PLASMODIUM VIVAX TRANSFERASE MALARIA DRUG DESIGN
Ref.: DESIGN AND SYNTHESIS OF INHIBITORS OF PLASMODIUM FA N-MYRISTOYLTRANSFERASE, A PROMISING TARGET FOR ANTI MALARIAL DRUG DISCOVERY. J.MED.CHEM. V. 55 8879 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1411;
B:1412;
C:1411;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
DMS A:1001;
B:1001;
C:1001;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
MG A:1412;
B:1413;
C:1412;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NHW A:1000;
B:1000;
C:1000;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
991.916 C36 H64 N7 O17 P3 S CCCCC...
SO4 B:1411;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YNE 1.72 Å EC: 2.3.1.97 PLASMODIUM VIVAX N-MYRISTOYLTRANSFERASE IN COMPLEX WITH A BENZOTHIOPHENE INHIBITOR PLASMODIUM VIVAX TRANSFERASE MYRISTOYLATION MALARIA
Ref.: VALIDATION OF N-MYRISTOYLTRANSFERASE AS AN ANTIMALA TARGET USING AN INTEGRATED CHEMICAL BIOLOGY APPROAC NAT.CHEM. V. 6 112 2014
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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)....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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 4C2X - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
18 5O6H ic50 = 0.013 uM 9M2 C24 H28 F N5 O Cc1c(c(n(n....
19 5O9V - GLY GLY CYS PHE SER LYS PRO LYS MYR n/a n/a
20 5O9U - GLY CYS SER VAL SER LYS LYS LYS MYR n/a n/a
21 5O6J ic50 = 4.6 nM 9M8 C25 H30 F N5 O Cc1c(c(n(n....
22 5O9T - 1IP CYS PHE SER LYS PRO ARG n/a n/a
23 5MU6 Kd < 210 pM KFK C25 H29 F2 N5 O Cc1c(c(n(n....
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: NHW; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 UOQ 1 1
2 NHW 1 1
3 NHM 1 1
4 SOP 0.849624 0.977528
5 0ET 0.842857 1
6 CMC 0.82963 0.955556
7 ST9 0.822695 0.977778
8 DCC 0.822695 0.977778
9 UCC 0.822695 0.977778
10 MFK 0.822695 0.977778
11 MYA 0.822695 0.977778
12 5F9 0.822695 0.977778
13 CO8 0.815603 0.977778
14 COF 0.8 0.934783
15 CAO 0.798507 0.923913
16 A1S 0.791367 0.977528
17 HXC 0.788732 0.977778
18 MRR 0.787671 0.977778
19 MRS 0.787671 0.977778
20 CS8 0.786207 0.988889
21 COS 0.785185 0.934066
22 HDC 0.780822 0.977778
23 8Z2 0.777027 0.967033
24 0T1 0.776119 0.955056
25 HFQ 0.77551 0.934783
26 3CP 0.774648 0.955556
27 ACO 0.773723 0.966667
28 4CO 0.772414 0.945055
29 0FQ 0.772414 0.955556
30 2CP 0.767606 0.966667
31 01A 0.767123 0.914894
32 IVC 0.765957 0.944444
33 BCO 0.765957 0.955556
34 1VU 0.764286 0.966667
35 3KK 0.76259 0.955556
36 FYN 0.76259 0.955056
37 DCA 0.761194 0.955056
38 30N 0.759124 0.876289
39 2MC 0.758865 0.914894
40 COK 0.757143 0.934066
41 OXK 0.757143 0.934066
42 4CA 0.756944 0.945055
43 MC4 0.755245 0.905263
44 3HC 0.753521 0.944444
45 CO6 0.751773 0.955556
46 COA 0.75 0.955056
47 SCD 0.746479 0.933333
48 AMX 0.746377 0.94382
49 NHQ 0.743421 0.966292
50 CIC 0.741497 0.955556
51 MLC 0.741259 0.934066
52 1HE 0.741259 0.956044
53 CMX 0.741007 0.933333
54 HGG 0.737931 0.934066
55 COW 0.737931 0.923913
56 MCA 0.736111 0.945055
57 COO 0.736111 0.934066
58 CAA 0.736111 0.944444
59 ETB 0.735294 0.922222
60 TGC 0.734694 0.945055
61 CAJ 0.734266 0.955556
62 MCD 0.732394 0.955556
63 SCA 0.731034 0.934066
64 HAX 0.730496 0.913043
65 2NE 0.72973 0.913979
66 01K 0.729032 0.977528
67 SCO 0.728571 0.933333
68 GRA 0.727891 0.934066
69 NMX 0.727273 0.865979
70 IRC 0.726027 0.944444
71 2KQ 0.726027 0.956044
72 1GZ 0.726027 0.923913
73 BYC 0.726027 0.934066
74 YNC 0.723684 0.923913
75 FCX 0.723404 0.903226
76 FAM 0.723404 0.913043
77 FAQ 0.721088 0.934066
78 BCA 0.721088 0.923913
79 CA6 0.72028 0.907216
80 COT 0.713376 0.955556
81 1CZ 0.706667 0.923913
82 CA8 0.702703 0.85
83 CA3 0.69375 0.955556
84 WCA 0.69281 0.913979
85 1CV 0.69281 0.934066
86 YE1 0.689189 0.923077
87 4KX 0.688312 0.904255
88 S0N 0.684211 0.913043
89 CA5 0.682927 0.914894
90 DAK 0.679487 0.924731
91 1HA 0.679245 0.913979
92 93M 0.678571 0.945055
93 93P 0.668675 0.945055
94 F8G 0.660494 0.915789
95 7L1 0.657534 0.966667
96 CCQ 0.651613 0.935484
97 CO7 0.633987 0.934066
98 PLM COA 0.632911 0.945055
99 COA PLM 0.632911 0.945055
100 UCA 0.629412 0.956044
101 COD 0.611111 0.94382
102 OXT 0.584699 0.915789
103 4BN 0.578378 0.915789
104 5TW 0.578378 0.915789
105 ASP ASP ASP ILE CMC NH2 0.574713 0.934066
106 JBT 0.563158 0.896907
107 HMG 0.551515 0.902174
108 BSJ 0.548387 0.924731
109 ACE SER ASP ALY THR NH2 COA 0.521053 0.934066
110 PAP 0.503759 0.775281
111 UOC COA 0.484277 0.766667
112 SFC 0.47191 0.934783
113 RFC 0.47191 0.934783
114 191 0.470588 0.868687
115 PPS 0.460432 0.721649
116 0WD 0.459119 0.755319
117 1ZZ 0.458904 0.866667
118 A3P 0.458647 0.764045
119 OMR 0.442308 0.877778
120 PUA 0.419162 0.784946
121 A22 0.417808 0.777778
122 MYR AMP 0.417219 0.846154
123 3AM 0.413534 0.752809
124 PTJ 0.410596 0.833333
125 ATR 0.408451 0.764045
126 5SV 0.405405 0.853933
127 YLB 0.403727 0.888889
128 A2R 0.401361 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YNE; Ligand: YNE; 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: 2yne.bio2) has 79 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2YNE; Ligand: NHW; 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: 2yne.bio2) has 79 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2YNE; Ligand: YNE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2yne.bio3) has 66 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2YNE; Ligand: NHW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2yne.bio3) has 66 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2YNE; Ligand: YNE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2yne.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2YNE; Ligand: NHW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2yne.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
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