Receptor
PDB id Resolution Class Description Source Keywords
4C2Z 2.08 Å EC: 2.3.1.97 HUMAN N-MYRISTOYLTRANSFERASE (NMT1) WITH MYRISTOYL-COA AND INHIBITOR BOUND HOMO SAPIENS TRANSFERASE MYRISTOYLATION
Ref.: CHEMICAL PROTEOMICS DEFINES THE MAMMALIAN N- MYRIST PROTEOME IN LIVE CELLS GLOBAL PROFILING OF CO- AND POST-TRANSLATIONALLY N-MYRISTOYLATED PROTEOMES IN H CELLS. NAT.COMMUN. V. 5 4919 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT B:1500;
A:1500;
Invalid;
Invalid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
646 B:1498;
A:1498;
Valid;
Valid;
none;
none;
ic50 = 17 nM
495.425 C21 H24 Cl2 N6 O2 S Cc1c(...
MYA A:1497;
B:1497;
Valid;
Valid;
none;
none;
submit data
977.89 C35 H62 N7 O17 P3 S CCCCC...
GOL A:1502;
A:1501;
B:1501;
B:1502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CL B:1506;
B:1507;
A:1504;
B:1505;
A:1505;
A:1503;
B:1503;
B:1504;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:1499;
B:1499;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C2Z 2.08 Å EC: 2.3.1.97 HUMAN N-MYRISTOYLTRANSFERASE (NMT1) WITH MYRISTOYL-COA AND INHIBITOR BOUND HOMO SAPIENS TRANSFERASE MYRISTOYLATION
Ref.: CHEMICAL PROTEOMICS DEFINES THE MAMMALIAN N- MYRIST PROTEOME IN LIVE CELLS GLOBAL PROFILING OF CO- AND POST-TRANSLATIONALLY N-MYRISTOYLATED PROTEOMES IN H CELLS. NAT.COMMUN. V. 5 4919 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4C2Y - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
2 4C2Z ic50 = 17 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4C2X - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
2 4C2Y - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
3 4C2Z ic50 = 17 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
50% Homology Family (52)
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 4B12 ic50 = 10.2 uM C23 C23 H25 N O3 Cc1c2c(ccc....
9 5G1Z Ki = 4.7 uM U53 C16 H16 N2 O3 S CCOC(=O)c1....
10 2YNE Ki = 2.7 nM YNE C22 H25 N5 O2 S Cc1c(c(n(n....
11 4B13 ic50 = 2 uM X25 C23 H23 N3 O3 Cc1c2c(ccc....
12 4A95 ic50 = 2.9 uM 9MT C18 H22 N2 O S CCCCc1c(nc....
13 4B14 ic50 = 0.6 uM 4XB C23 H25 N O5 Cc1c2c(ccc....
14 4C68 - EN5 C27 H53 N5 O4 C1CCC(CC1)....
15 5AG5 - DLR C17 H15 N3 O S c1ccc(cc1)....
16 4CYO Ki = 1.6 nM UEK C29 H30 Cl2 F N3 O3 c1cc(ccc1C....
17 2WSA Kd = 1 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
18 4A2Z - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
19 4UCP Kd = 200 uM 9X3 C13 H20 N2 O CNCc1cccc(....
20 4A33 - PS8 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
21 4CYP - A62 C21 H23 Cl2 N O3 c1cc(ccc1C....
22 4UCM Kd = 180 uM X6W C12 H15 N3 CNCc1cc(nn....
23 5G21 - YN4 C25 H27 N5 O3 S CCOC(=O)c1....
24 4CYQ Ki = 59 nM YAU C29 H29 Cl2 F N2 O4 c1cc(ccc1C....
25 4CGP - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
26 2WUU ic50 = 68.7 nM NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
27 5AG6 - 5PE C16 H16 N2 O3 S COc1cc(ccc....
28 4CGL ic50 = 0.031 uM A6K C21 H24 Cl2 N2 O2 c1cc(ccc1C....
29 5AGE - M9M C23 H31 N3 O3 Cc1cc(no1)....
30 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
31 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
32 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
33 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
34 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
35 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
36 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
37 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
38 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
39 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
40 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
41 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
42 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
43 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
44 4C2X - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
45 4QBJ - 2XQ C25 H23 F3 N2 O3 Cc1c(oc2c1....
46 4UWJ - 7L5 C21 H28 Cl2 F2 N4 O2 S Cc1c(c(n(n....
47 4UWI - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
48 1IIC - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
49 1IID - NHM C36 H64 N7 O17 P3 S CCCCCCCCCC....
50 1IYK Ki = 0.25 uM MIM C33 H52 N6 O4 Cc1nccn1CC....
51 4C2Y - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
52 4C2Z ic50 = 17 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 646; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 646 1 1
2 PS8 0.725 1
3 2CD 0.5 0.814815
4 QMI 0.467532 0.759494
5 XMQ 0.44086 0.876543
Ligand no: 2; Ligand: MYA; Similar ligands found: 133
No: Ligand ECFP6 Tc MDL keys Tc
1 DCC 1 1
2 ST9 1 1
3 5F9 1 1
4 MFK 1 1
5 UCC 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 UOQ 0.822695 0.977778
22 NHM 0.822695 0.977778
23 NHW 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 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 SOP 0.773723 0.955556
44 COK 0.773723 0.934066
45 MC4 0.771429 0.925532
46 COA MYR 0.770833 0.966667
47 PLM COA 0.770833 0.966667
48 COA PLM 0.770833 0.966667
49 CMC 0.768116 0.934066
50 COA 0.766917 0.955056
51 COW 0.765957 0.945055
52 IRC 0.765957 0.966292
53 1GZ 0.765957 0.945055
54 BYC 0.765957 0.955556
55 30N 0.762963 0.876289
56 AMX 0.762963 0.94382
57 CAJ 0.76259 0.955556
58 BCA 0.760563 0.945055
59 CMX 0.757353 0.933333
60 A1S 0.757143 0.955556
61 2NE 0.756944 0.934783
62 COF 0.753521 0.913979
63 3CP 0.753521 0.934066
64 ETB 0.75188 0.922222
65 2CP 0.746479 0.945055
66 HAX 0.746377 0.913043
67 1CZ 0.744828 0.945055
68 SCO 0.744526 0.933333
69 NMX 0.742857 0.865979
70 2KQ 0.741259 0.977778
71 FAM 0.73913 0.913043
72 FCX 0.73913 0.903226
73 SCD 0.737589 0.933333
74 4CA 0.736111 0.923913
75 MCD 0.735714 0.955556
76 CA6 0.735714 0.887755
77 WCA 0.72973 0.934783
78 4KX 0.724832 0.924731
79 CCQ 0.721088 0.935484
80 CIC 0.721088 0.934066
81 0FQ 0.716216 0.934066
82 4CO 0.716216 0.923913
83 DAK 0.715232 0.924731
84 UCA 0.7125 0.977778
85 01A 0.711409 0.894737
86 HFQ 0.708609 0.913979
87 1CV 0.706667 0.955556
88 CA8 0.705479 0.868687
89 YE1 0.703448 0.923077
90 1HA 0.703226 0.934783
91 NHQ 0.701299 0.944444
92 S0N 0.697987 0.913043
93 01K 0.687898 0.955556
94 CA3 0.675 0.934066
95 COT 0.672956 0.934066
96 CA5 0.664634 0.894737
97 CO7 0.657718 0.955556
98 93P 0.650602 0.923913
99 93M 0.641176 0.923913
100 COD 0.624114 0.94382
101 5TW 0.605556 0.93617
102 4BN 0.605556 0.93617
103 HMG 0.601266 0.923077
104 JBT 0.597826 0.916667
105 OXT 0.585635 0.93617
106 BSJ 0.548913 0.904255
107 191 0.524691 0.887755
108 PAP 0.515385 0.775281
109 RFC 0.49711 0.956044
110 SFC 0.49711 0.956044
111 ACE SER ASP ALY THR NH2 COA 0.484694 0.913043
112 PPS 0.481481 0.721649
113 A3P 0.469231 0.764045
114 1ZZ 0.468531 0.866667
115 0WD 0.467949 0.755319
116 OMR 0.45098 0.877778
117 S2N 0.443662 0.688889
118 PTJ 0.428571 0.833333
119 PUA 0.426829 0.784946
120 MYR AMP 0.425676 0.846154
121 3AM 0.423077 0.752809
122 MDE 0.419689 0.978022
123 A22 0.416667 0.777778
124 NA7 0.414966 0.820225
125 5SV 0.413793 0.853933
126 YLB 0.411392 0.888889
127 PAJ 0.410959 0.844444
128 ATR 0.407143 0.764045
129 WAQ 0.402685 0.822222
130 YLP 0.401274 0.888889
131 A2D 0.4 0.766667
132 3OD 0.4 0.788889
133 A2R 0.4 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C2Z; Ligand: 646; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 4c2z.bio2) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2DPY ADP 0.04881 0.42065 2.19512
2 1KUV CA5 0.000004441 0.40129 2.89855
3 1FK5 OLA 0.01614 0.41394 5.37634
4 3W54 RNB 0.009333 0.4446 6.07903
5 1I1D 16G 0.000002109 0.40643 10.559
6 2VEZ G6P 0.000001987 0.40615 11.0526
7 1M4I KAN 0.00001498 0.40129 12.7072
8 1M4I PAP 0.00001498 0.40129 12.7072
9 1M4I COA 0.00001498 0.40129 12.7072
10 4QC6 30N 0.0004227 0.487 16.2011
Pocket No.: 2; Query (leader) PDB : 4C2Z; Ligand: MYA; Similar sites found: 47
This union binding pocket(no: 2) in the query (biounit: 4c2z.bio2) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GHE ACO 0.000004901 0.43244 1.69492
2 2X1L MET 0.03262 0.41552 1.95122
3 2DPY ADP 0.02801 0.42065 2.19512
4 3SXN COA 0.00000589 0.41928 2.68293
5 2VZZ SCA 0.00005402 0.42481 2.75229
6 2YGM GLA NAG GAL FUC 0.04131 0.40749 2.82486
7 1KUV CA5 0.00002235 0.44295 2.89855
8 4AVB ACO 0.00008931 0.4014 3.003
9 5HGZ ACO 0.00001415 0.42636 3.29218
10 1BOB ACO 0.000004861 0.43378 3.4375
11 1QSR ACO 0.00001642 0.42725 3.7037
12 4U9W COA 0.00001923 0.42344 3.86473
13 3D2M COA 0.00007662 0.41867 3.90244
14 3TE4 ACO 0.000003718 0.43031 4.18605
15 4KVX ACO 0.000007797 0.43571 4.48718
16 2JDC CAO 0.0001129 0.41116 4.79452
17 4KOT CE3 0.0002107 0.43066 4.93827
18 3TO7 COA 0.00003876 0.41264 5.07246
19 3R96 ACO 0.001333 0.40095 5.31915
20 3R96 AMP 0.001333 0.40095 5.31915
21 1FK5 OLA 0.006448 0.41711 5.37634
22 2CNT COA 0.000004627 0.43362 5.625
23 1CJW COT 0.00006821 0.41569 6.0241
24 3W54 RNB 0.01303 0.41556 6.07903
25 3F8K COA 0.000009408 0.42539 6.25
26 1GNI OLA 0.04151 0.40342 6.34146
27 5H86 BCO 0.0000149 0.43955 7.14286
28 4B5P ACO 0.00008827 0.41214 7.5
29 1P0H COA 0.0003824 0.44526 7.54717
30 1P0H ACO 0.0004014 0.44526 7.54717
31 5FVJ ACO 0.000006731 0.44282 7.83133
32 2ZPA ACO 0.000009966 0.4213 9.7561
33 1I1D 16G 0.000002835 0.47059 10.559
34 1I1D COA 0.000001282 0.4525 10.559
35 2VEZ G6P 0.000001185 0.47958 11.0526
36 2VEZ ACO 0.000002906 0.46425 11.0526
37 2VBQ BSJ 0.0001662 0.42431 12.1212
38 2Q4V ACO 0.00001539 0.43214 12.3529
39 1M4I KAN 0.00002756 0.45714 12.7072
40 1M4I COA 0.00002756 0.45714 12.7072
41 1M4I PAP 0.00002756 0.45714 12.7072
42 2JEV NHQ 0.001726 0.42104 14.3678
43 5GK9 ACO 0.00003758 0.42233 16
44 4QC6 30N 0.0004106 0.46967 16.2011
45 1WWZ ACO 0.00002152 0.43266 18.8679
46 3K9U ACO 0.001344 0.4204 18.8679
47 1QSM ACO 0.000005438 0.44023 23.6842
Pocket No.: 3; Query (leader) PDB : 4C2Z; Ligand: 646; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 4c2z.bio1) has 54 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B6R ADP 0.02916 0.41368 2.09974
2 2VEZ ACO 0.000002919 0.40699 11.0526
Pocket No.: 4; Query (leader) PDB : 4C2Z; Ligand: MYA; Similar sites found: 6
This union binding pocket(no: 4) in the query (biounit: 4c2z.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BO4 COA 0.0000007494 0.40605 1.19048
2 1PUA COA 0.00001532 0.40695 3.68098
3 1QSN COA 0.00002675 0.40175 3.7037
4 2OHV NHL 0.04355 0.40438 5.68182
5 3ZJ0 ACO 0.0002596 0.40068 8.73786
6 4UA3 COA 0.0000393 0.40027 19.0722
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