Receptor
PDB id Resolution Class Description Source Keywords
4C2X 2.33 Å EC: 2.3.1.97 HUMAN N-MYRISTOYLTRANSFERASE ISOFORM 2 (NMT2) HOMO SAPIENS TRANSFERASE MYRISTOYLATION
Ref.: GLOBAL PROFILING OF CO- AND POST-TRANSLATIONALLY N-MYRISTOYLATED PROTEOMES IN HUMAN CELLS. NAT.COMMUN. V. 5 4919 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NHW A:1000;
 Valid;
 none;
 submit data
991.916 C36 H64 N7 O17 P3 S CCCCC...
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
6PAU 1.93 Å EC: 2.3.1.97 STRUCTURE OF HUMAN NMT2 WITH MYRISTOYL-LYSINE PEPTIDE AND CO HOMO SAPIENS LYSINE MYRISTOYL MYRISTOYLATION N-MYRISTOYL TRANSFERASE TRANSFERASE
Ref.: NMT1 AND NMT2 ARE LYSINE MYRISTOYLTRANSFERASES REGU THE ARF6 GTPASE CYCLE. NAT COMMUN V. 11 1067 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4C2X - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
2 6PAU - 4PS C11 H24 N2 O10 P2 S CC(C)(CO[P....
70% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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 = 4.74 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 Ki = 1.73 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 6FZ5 Ki = 430 nM BXN C23 H33 Cl2 N5 O2 S Cc1c(c(n(n....
23 6QRM - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
24 4C2Y - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
25 6SK2 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
26 4C2Z ic50 = 17 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
27 6FZ3 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
28 6SJZ - ACE GLY ASN CYS PHE SER LYS PRO ARG n/a n/a
29 5O6H ic50 = 0.013 uM 9M2 C24 H28 F N5 O Cc1c(c(n(n....
30 6FZ2 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
31 5O9V - GLY GLY CYS PHE SER LYS PRO LYS MYR n/a n/a
32 5O9U - GLY CYS SER VAL SER LYS LYS LYS MYR n/a n/a
33 6SK8 - GLY ASP CYS PHE SER LYS PRO ARG n/a n/a
34 6F56 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
35 5O6J ic50 = 4.6 nM 9M8 C25 H30 F N5 O Cc1c(c(n(n....
36 5O9T - 1IP CYS PHE SER LYS PRO ARG n/a n/a
37 5MU6 Kd < 210 pM KFK C25 H29 F2 N5 O Cc1c(c(n(n....
38 4C2X - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
39 6PAU - 4PS C11 H24 N2 O10 P2 S CC(C)(CO[P....
50% Homology Family (90)
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 = 4.74 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 Ki = 1.73 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 6QDH - HZ8 C18 H27 N5 CCN(C)c1c2....
29 6QDA ic50 = 0.24 uM HWZ C19 H26 N6 CN1CCC(CC1....
30 4CYP - A62 C21 H23 Cl2 N O3 c1cc(ccc1C....
31 6QDG - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
32 4UCM Kd = 180 uM X6W C12 H15 N3 CNCc1cc(nn....
33 5G21 - YN4 C25 H27 N5 O3 S CCOC(=O)c1....
34 6GNS - F65 C30 H43 N3 O4 S CN1CCC(CC1....
35 4CYQ Ki = 59 nM YAU C29 H29 Cl2 F N2 O4 c1cc(ccc1C....
36 6QDD - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
37 4CGP - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
38 6GNT - F5Q C29 H38 N4 O2 S CN1CCC(CC1....
39 2WUU ic50 = 68.7 nM NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
40 5AG6 - 5PE C16 H16 N2 O3 S COc1cc(ccc....
41 4CGL ic50 = 0.031 uM A6K C21 H24 Cl2 N2 O2 c1cc(ccc1C....
42 6QDC ic50 = 0.62 uM HXE C18 H26 N6 S CCN1CCC(CC....
43 5AGE - M9M C23 H31 N3 O3 Cc1cc(no1)....
44 6GNU - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
45 6EU5 Ki = 2 nM BXN C23 H33 Cl2 N5 O2 S Cc1c(c(n(n....
46 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
47 6QD9 ic50 = 2.7 uM HWT C16 H24 N6 S CN(C)CCCN(....
48 6QDE - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
49 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
50 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
51 6QDB - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
52 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
53 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
54 6GNV - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
55 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
56 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
57 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
58 6EWF - 31A C21 H25 N3 O3 [H]/N=C(Cc....
59 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
60 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
61 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
62 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
63 6QDF ic50 = 1.2 uM HWN C20 H32 N6 S CC(C)(C)C1....
64 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
65 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
66 6GNH - F4T C21 H26 N2 O5 S COc1ccc(cc....
67 6FZ5 Ki = 430 nM BXN C23 H33 Cl2 N5 O2 S Cc1c(c(n(n....
68 6QRM - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
69 4C2Y - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
70 6SK2 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
71 4C2Z ic50 = 17 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
72 6FZ3 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
73 6SJZ - ACE GLY ASN CYS PHE SER LYS PRO ARG n/a n/a
74 5O6H ic50 = 0.013 uM 9M2 C24 H28 F N5 O Cc1c(c(n(n....
75 6FZ2 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
76 5O9V - GLY GLY CYS PHE SER LYS PRO LYS MYR n/a n/a
77 5O9U - GLY CYS SER VAL SER LYS LYS LYS MYR n/a n/a
78 6SK8 - GLY ASP CYS PHE SER LYS PRO ARG n/a n/a
79 6F56 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
80 5O6J ic50 = 4.6 nM 9M8 C25 H30 F N5 O Cc1c(c(n(n....
81 5O9T - 1IP CYS PHE SER LYS PRO ARG n/a n/a
82 5MU6 Kd < 210 pM KFK C25 H29 F2 N5 O Cc1c(c(n(n....
83 4C2X - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
84 6PAU - 4PS C11 H24 N2 O10 P2 S CC(C)(CO[P....
85 4QBJ - 2XQ C25 H23 F3 N2 O3 Cc1c(oc2c1....
86 4UWJ - 7L5 C21 H28 Cl2 F2 N4 O2 S Cc1c(c(n(n....
87 4UWI - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
88 1IIC - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
89 1IID - NHM C36 H64 N7 O17 P3 S CCCCCCCCCC....
90 1IYK Ki = 0.25 uM MIM C33 H52 N6 O4 Cc1nccn1CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NHW; Similar ligands found: 152
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 5F9 0.822695 0.977778
8 ST9 0.822695 0.977778
9 DCC 0.822695 0.977778
10 MYA 0.822695 0.977778
11 UCC 0.822695 0.977778
12 MFK 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 1HE 0.741259 0.956044
52 MLC 0.741259 0.934066
53 CMX 0.741007 0.933333
54 COW 0.737931 0.923913
55 HGG 0.737931 0.934066
56 COO 0.736111 0.934066
57 MCA 0.736111 0.945055
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 YXS 0.731034 0.868687
64 SCA 0.731034 0.934066
65 YXR 0.731034 0.868687
66 HAX 0.730496 0.913043
67 2NE 0.72973 0.913979
68 01K 0.729032 0.977528
69 SCO 0.728571 0.933333
70 GRA 0.727891 0.934066
71 NMX 0.727273 0.865979
72 1GZ 0.726027 0.923913
73 BYC 0.726027 0.934066
74 KFV 0.726027 0.877551
75 IRC 0.726027 0.944444
76 2KQ 0.726027 0.956044
77 YNC 0.723684 0.923913
78 FAM 0.723404 0.913043
79 FCX 0.723404 0.903226
80 BCA 0.721088 0.923913
81 FAQ 0.721088 0.934066
82 CA6 0.72028 0.907216
83 COT 0.713376 0.955556
84 YZS 0.708333 0.868687
85 KGP 0.708333 0.868687
86 1CZ 0.706667 0.923913
87 CA8 0.702703 0.85
88 KGJ 0.693878 0.876289
89 CA3 0.69375 0.955556
90 1CV 0.69281 0.934066
91 WCA 0.69281 0.913979
92 KGA 0.691275 0.867347
93 YE1 0.689189 0.923077
94 LCV 0.689189 0.86
95 SO5 0.689189 0.86
96 4KX 0.688312 0.904255
97 S0N 0.684211 0.913043
98 CA5 0.682927 0.914894
99 J5H 0.679487 0.934066
100 DAK 0.679487 0.924731
101 1HA 0.679245 0.913979
102 93M 0.678571 0.945055
103 93P 0.668675 0.945055
104 F8G 0.660494 0.915789
105 7L1 0.657534 0.966667
106 CCQ 0.651613 0.935484
107 RMW 0.642857 0.913979
108 CO7 0.633987 0.934066
109 DAO COA 0.632911 0.945055
110 DKA COA 0.632911 0.945055
111 DCR COA 0.632911 0.945055
112 MYR COA 0.632911 0.945055
113 X90 COA 0.632911 0.945055
114 EO3 COA 0.632911 0.945055
115 PLM COA 0.632911 0.945055
116 UCA 0.629412 0.956044
117 COD 0.611111 0.94382
118 N9V 0.610063 0.903226
119 6NA COA 0.603774 0.945055
120 OXT 0.584699 0.915789
121 BUA COA 0.582278 0.923077
122 5TW 0.578378 0.915789
123 4BN 0.578378 0.915789
124 ASP ASP ASP ILE NH2 CMC 0.574713 0.934066
125 JBT 0.563158 0.896907
126 COA FLC 0.562092 0.922222
127 HMG 0.551515 0.902174
128 BSJ 0.548387 0.924731
129 ACE SER ASP ALY THR NH2 COA 0.521053 0.934066
130 PAP 0.503759 0.775281
131 MET VAL ASN ALA CMC 0.502618 0.934066
132 UOC COA 0.484277 0.766667
133 SFC 0.47191 0.934783
134 RFC 0.47191 0.934783
135 ACE MET LEU GLY PRO NH2 COA 0.470588 0.934066
136 PPS 0.460432 0.721649
137 0WD 0.459119 0.755319
138 1ZZ 0.458904 0.866667
139 A3P 0.458647 0.764045
140 5AD NJS 0.44385 0.875
141 OMR 0.442308 0.877778
142 PUA 0.419162 0.784946
143 A22 0.417808 0.777778
144 MYR AMP 0.417219 0.846154
145 3AM 0.413534 0.752809
146 PTJ 0.410596 0.833333
147 UBG 0.409836 0.808511
148 9BG 0.408537 0.755319
149 ATR 0.408451 0.764045
150 5SV 0.405405 0.853933
151 YLB 0.403727 0.888889
152 A2R 0.401361 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: NHW; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PAU; Ligand: 4PS; 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: 6pau.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback