Receptor
PDB id Resolution Class Description Source Keywords
1IIC 2.2 Å EC: 2.3.1.97 CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE N-MYRISTOYLTRA WITH BOUND MYRISTOYLCOA SACCHAROMYCES CEREVISIAE TRANSFERASE
Ref.: STRUCTURES OF SACCHAROMYCES CEREVISIAE N-MYRISTOYLTRANSFERASE WITH BOUND MYRISTOYLCOA AND PROVIDE INSIGHTS ABOUT SUBSTRATE RECOGNITION AND CA BIOCHEMISTRY V. 40 6335 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYA A:500;
B:600;
 Valid;
Valid;
 none;
none;
 submit data
977.89 C35 H62 N7 O17 P3 S CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IID 2.5 Å EC: 2.3.1.97 CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE N- MYRISTOYLTRANSFERASE WITH BOUND S-(2-OXO)PENTADECYLCOA AND T HE OCTAPEPTIDE GLYASKLA SACCHAROMYCES CEREVISIAE TRANSFERASE
Ref.: STRUCTURES OF SACCHAROMYCES CEREVISIAE N-MYRISTOYLTRANSFERASE WITH BOUND MYRISTOYLCOA AND PEPTIDE PROVIDE INSIGHTS ABOUT SUBSTRATE RECOGNITION AND CATALYSIS. BIOCHEMISTRY V. 40 6335 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1IIC - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
2 1IID - NHM C36 H64 N7 O17 P3 S CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1IIC - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
2 1IID - NHM C36 H64 N7 O17 P3 S CCCCCCCCCC....
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: MYA; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 5F9 1 1
2 MFK 1 1
3 MYA 1 1
4 ST9 1 1
5 DCC 1 1
6 UCC 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 NHW 0.822695 0.977778
22 UOQ 0.822695 0.977778
23 NHM 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 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 MCA 0.776978 0.966667
42 COO 0.776978 0.955556
43 COK 0.773723 0.934066
44 SOP 0.773723 0.955556
45 YXR 0.771429 0.887755
46 MC4 0.771429 0.925532
47 YXS 0.771429 0.887755
48 PLM COA 0.770833 0.966667
49 DCR COA 0.770833 0.966667
50 X90 COA 0.770833 0.966667
51 EO3 COA 0.770833 0.966667
52 DKA COA 0.770833 0.966667
53 MYR COA 0.770833 0.966667
54 DAO COA 0.770833 0.966667
55 CMC 0.768116 0.934066
56 COA 0.766917 0.955056
57 BYC 0.765957 0.955556
58 1GZ 0.765957 0.945055
59 COW 0.765957 0.945055
60 IRC 0.765957 0.966292
61 KFV 0.765957 0.896907
62 30N 0.762963 0.876289
63 AMX 0.762963 0.94382
64 CAJ 0.76259 0.955556
65 BCA 0.760563 0.945055
66 CMX 0.757353 0.933333
67 A1S 0.757143 0.955556
68 2NE 0.756944 0.934783
69 3CP 0.753521 0.934066
70 COF 0.753521 0.913979
71 ETB 0.75188 0.922222
72 2CP 0.746479 0.945055
73 HAX 0.746377 0.913043
74 1CZ 0.744828 0.945055
75 SCO 0.744526 0.933333
76 NMX 0.742857 0.865979
77 2KQ 0.741259 0.977778
78 FCX 0.73913 0.903226
79 FAM 0.73913 0.913043
80 SCD 0.737589 0.933333
81 4CA 0.736111 0.923913
82 CA6 0.735714 0.887755
83 MCD 0.735714 0.955556
84 WCA 0.72973 0.934783
85 6NA COA 0.726027 0.966667
86 4KX 0.724832 0.924731
87 KGP 0.723404 0.887755
88 YZS 0.723404 0.887755
89 CCQ 0.721088 0.935484
90 CIC 0.721088 0.934066
91 4CO 0.716216 0.923913
92 0FQ 0.716216 0.934066
93 DAK 0.715232 0.924731
94 J5H 0.715232 0.955556
95 UCA 0.7125 0.977778
96 01A 0.711409 0.894737
97 HFQ 0.708609 0.913979
98 KGJ 0.708333 0.876289
99 1CV 0.706667 0.955556
100 CA8 0.705479 0.868687
101 KGA 0.705479 0.867347
102 LCV 0.703448 0.878788
103 YE1 0.703448 0.923077
104 SO5 0.703448 0.878788
105 1HA 0.703226 0.934783
106 NHQ 0.701299 0.944444
107 S0N 0.697987 0.913043
108 F8G 0.694268 0.93617
109 01K 0.687898 0.955556
110 7L1 0.683099 0.988764
111 CA3 0.675 0.934066
112 COT 0.672956 0.934066
113 BUA COA 0.668919 0.944444
114 CA5 0.664634 0.894737
115 CO7 0.657718 0.955556
116 93P 0.650602 0.923913
117 RMW 0.644578 0.934783
118 93M 0.641176 0.923913
119 N9V 0.632258 0.923913
120 COD 0.624114 0.94382
121 4BN 0.605556 0.93617
122 5TW 0.605556 0.93617
123 HMG 0.601266 0.923077
124 JBT 0.597826 0.916667
125 OXT 0.585635 0.93617
126 COA FLC 0.573333 0.922222
127 BSJ 0.548913 0.904255
128 ASP ASP ASP ILE NH2 CMC 0.531073 0.913043
129 PAP 0.515385 0.775281
130 SFC 0.49711 0.956044
131 RFC 0.49711 0.956044
132 ACE SER ASP ALY THR NH2 COA 0.481865 0.913043
133 PPS 0.481481 0.721649
134 MET VAL ASN ALA CMC 0.479167 0.913043
135 A3P 0.469231 0.764045
136 1ZZ 0.468531 0.866667
137 0WD 0.467949 0.755319
138 OMR 0.45098 0.877778
139 ACE MET LEU GLY PRO NH2 COA 0.44878 0.913043
140 S2N 0.443662 0.688889
141 5AD NJS 0.443243 0.894737
142 PTJ 0.428571 0.833333
143 PUA 0.426829 0.784946
144 MYR AMP 0.425676 0.846154
145 3AM 0.423077 0.752809
146 MDE 0.419689 0.978022
147 A22 0.416667 0.777778
148 9BG 0.416149 0.755319
149 NA7 0.414966 0.820225
150 5SV 0.413793 0.853933
151 YLB 0.411392 0.888889
152 PAJ 0.410959 0.844444
153 UBG 0.40884 0.808511
154 ATR 0.407143 0.764045
155 WAQ 0.402685 0.822222
156 YLP 0.401274 0.888889
157 A2R 0.4 0.777778
158 A2D 0.4 0.766667
159 HQG 0.4 0.777778
160 3OD 0.4 0.788889
Similar Ligands (3D)
Ligand no: 1; Ligand: MYA; 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 : 1IID; Ligand: NHM; 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: 1iid.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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