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
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
Members (1)
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....
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: NHW; Similar ligands found: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 UOQ 1 1
2 NHM 1 1
3 NHW 1 1
4 SOP 0.849624 0.977528
5 0ET 0.842857 1
6 CMC 0.82963 0.955556
7 MFK 0.822695 0.977778
8 ST9 0.822695 0.977778
9 MYA 0.822695 0.977778
10 UCC 0.822695 0.977778
11 DCC 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 MRS 0.787671 0.977778
19 MRR 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 0FQ 0.772414 0.955556
29 4CO 0.772414 0.945055
30 2CP 0.767606 0.966667
31 01A 0.767123 0.914894
32 BCO 0.765957 0.955556
33 IVC 0.765957 0.944444
34 1VU 0.764286 0.966667
35 FYN 0.76259 0.955056
36 3KK 0.76259 0.955556
37 DCA 0.761194 0.955056
38 30N 0.759124 0.876289
39 2MC 0.758865 0.914894
40 OXK 0.757143 0.934066
41 COK 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 HGG 0.737931 0.934066
55 COW 0.737931 0.923913
56 CAA 0.736111 0.944444
57 MCA 0.736111 0.945055
58 COO 0.736111 0.934066
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 1GZ 0.726027 0.923913
71 BYC 0.726027 0.934066
72 IRC 0.726027 0.944444
73 2KQ 0.726027 0.956044
74 YNC 0.723684 0.923913
75 FCX 0.723404 0.903226
76 FAM 0.723404 0.913043
77 BCA 0.721088 0.923913
78 FAQ 0.721088 0.934066
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 1CV 0.69281 0.934066
85 WCA 0.69281 0.913979
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 CCQ 0.651613 0.935484
95 CO7 0.633987 0.934066
96 COA MYR 0.632911 0.945055
97 PLM COA 0.632911 0.945055
98 COA PLM 0.632911 0.945055
99 UCA 0.629412 0.956044
100 COD 0.611111 0.94382
101 OXT 0.584699 0.915789
102 5TW 0.578378 0.915789
103 4BN 0.578378 0.915789
104 JBT 0.563158 0.896907
105 HMG 0.551515 0.902174
106 BSJ 0.548387 0.924731
107 ACE SER ASP ALY THR NH2 COA 0.515464 0.934066
108 PAP 0.503759 0.775281
109 UOC COA 0.484277 0.766667
110 RFC 0.47191 0.934783
111 SFC 0.47191 0.934783
112 191 0.470588 0.868687
113 PPS 0.460432 0.721649
114 0WD 0.459119 0.755319
115 1ZZ 0.458904 0.866667
116 A3P 0.458647 0.764045
117 OMR 0.442308 0.877778
118 PUA 0.419162 0.784946
119 A22 0.417808 0.777778
120 MYR AMP 0.417219 0.846154
121 3AM 0.413534 0.752809
122 PTJ 0.410596 0.833333
123 ATR 0.408451 0.764045
124 5SV 0.405405 0.853933
125 YLB 0.403727 0.888889
126 A2R 0.401361 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C2X; Ligand: NHW; Similar sites found: 153
This union binding pocket(no: 1) in the query (biounit: 4c2x.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KO0 TFP 0.03269 0.41893 None
2 5C2N NAG 0.04841 0.40939 None
3 1XMY ROL 0.04221 0.40788 1.25628
4 2WPW ACO 0.00006926 0.53048 1.47493
5 3CM2 X23 0.0317 0.42057 1.53846
6 2HFK E4H 0.03861 0.41386 1.5674
7 1GHE ACO 0.000004524 0.42832 1.69492
8 2PYW SR1 0.0228 0.42892 1.70732
9 1E4I NFG 0.03059 0.41256 1.70732
10 1T5C ADP 0.04885 0.40996 1.7192
11 2DPY ADP 0.04002 0.41299 1.95122
12 2VAR AMP 0.01702 0.42507 2.23642
13 3PMA SCR 0.03979 0.41139 2.3166
14 3B9Z CO2 0.00533 0.47155 2.31959
15 2B4B COA 0.0002506 0.48889 2.33918
16 3FAL REA 0.01606 0.42639 2.47934
17 1OXV ANP 0.04222 0.40788 2.54958
18 3T4L ZEA 0.009285 0.42358 2.59259
19 4MPO AMP 0.04092 0.41639 2.61438
20 1G6H ADP 0.01919 0.42828 2.72374
21 4M6T SAM 0.02559 0.42705 2.73224
22 3D2M COA 0.00006088 0.48271 2.92683
23 3W5J GDP 0.0375 0.41794 2.94118
24 2WPX ACO 0.00004338 0.53452 2.94985
25 5GWE GWM 0.04256 0.40769 2.96296
26 1TL2 NDG 0.03833 0.41404 2.9661
27 1ZX5 LFR 0.02346 0.43898 3
28 3W54 RNB 0.02401 0.4038 3.03951
29 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.04077 0.41492 3.06122
30 4PPF FLC 0.004004 0.47703 3.14286
31 1TV5 N8E 0.03647 0.41524 3.17073
32 2WH8 II2 0.02819 0.41 3.17073
33 3A51 VDY 0.04152 0.40132 3.17073
34 2VZZ SCA 0.00007047 0.48018 3.21101
35 4QC6 30N 0.0003301 0.47503 3.35196
36 2CBZ ATP 0.01301 0.43372 3.37553
37 4DOO DAO 0.0161 0.41214 3.41463
38 2QCX PF1 0.04098 0.41306 3.42205
39 3VPD BUA 0.04584 0.41275 3.55872
40 3TO7 COA 0.00003612 0.50816 3.62319
41 4XPL ACO 0.007082 0.4292 3.68098
42 4KOT CE3 0.0001944 0.43885 3.7037
43 3H9A PPY 0.04665 0.40929 3.7037
44 2ZR9 DTP 0.023 0.41821 3.72493
45 4KFU ACP 0.04445 0.41294 3.77358
46 4WZ6 ATP 0.01135 0.4445 3.7931
47 4R2I ANP 0.01187 0.44208 3.80952
48 4U9W COA 0.0000206 0.51852 3.86473
49 2OG2 MLI 0.006078 0.44572 3.89972
50 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.03347 0.42159 3.91304
51 2AWN ADP 0.007744 0.45345 3.93701
52 1BOB ACO 0.000003632 0.55581 4.0625
53 4PSW COA 0.00002468 0.55224 4.10095
54 5HGZ ACO 0.00001339 0.42411 4.11523
55 3L1N PLM 0.03455 0.41654 4.12371
56 4AG9 COA 0.0000462 0.55841 4.24242
57 4AG9 16G 0.005643 0.45007 4.24242
58 1PUA COA 0.00001215 0.55476 4.29448
59 1QSN COA 0.00001538 0.54999 4.32099
60 1Q2D COA 0.0000349 0.53902 4.32099
61 1QSR ACO 0.00001105 0.53002 4.32099
62 1Q2C COA 0.0005433 0.4655 4.32099
63 1TIQ COA 0.0002016 0.51337 4.44444
64 4KVX ACO 0.000006979 0.53364 4.48718
65 3AQT RCO 0.03374 0.41702 4.4898
66 1XMV ADP 0.03393 0.40585 4.49438
67 2X7I CIT 0.01244 0.43218 4.54545
68 5FJJ MAN 0.0318 0.41506 4.63415
69 3KP6 SAL 0.01098 0.44131 4.63576
70 3B9Q MLI 0.02292 0.41994 4.63576
71 3KIF GDL 0.02644 0.42296 4.71698
72 4NSQ COA 0.0000656 0.52598 4.73684
73 1H8S AIC 0.03976 0.40929 4.7619
74 2YGM GLA NAG GAL FUC 0.04284 0.40754 4.80226
75 1YQT ADP 0.009923 0.44668 4.87805
76 1J78 OLA 0.0323 0.42543 4.87805
77 3NHB ADP 0.01982 0.43095 4.90196
78 2VWA PTY 0.03704 0.41971 4.9505
79 1JI0 ATP 0.02462 0.42468 5
80 3BJC WAN 0.008846 0.44907 5.12195
81 2Q8H TF4 0.002223 0.49543 5.15971
82 1L6O SER LEU LYS LEU MET THR THR VAL 0.01377 0.41223 5.26316
83 1NF8 BOG 0.007465 0.46185 5.31401
84 2ZW5 COA 0.0002025 0.48438 5.31561
85 3R96 AMP 0.001621 0.40868 5.31915
86 1CM0 COA 0.0001771 0.51617 5.35714
87 2YLD CMO 0.0244 0.4277 5.51181
88 3WYJ H78 0.003225 0.40973 5.5336
89 1YRE COA 0.01338 0.41598 5.58376
90 2CCV A2G 0.04262 0.40706 5.94059
91 3P2H NOO 0.005367 0.43494 5.97015
92 2D2F ADP 0.008806 0.4481 6
93 5FVJ ACO 0.000005016 0.53485 6.0241
94 1S7N COA 0.0005033 0.47504 6.04396
95 3SHZ 5CO 0.02468 0.41661 6.05187
96 3DC4 ADP 0.02172 0.42768 6.09756
97 3N7S 3N7 0.0457 0.41843 6.25
98 4MRP GSH 0.006782 0.46048 6.34146
99 3LN9 FLC 0.02329 0.43103 6.47482
100 4H6U ACO 0.0003726 0.47677 6.5
101 3LQV ADE 0.02494 0.42231 6.95652
102 1KUV CA5 0.00002239 0.49229 7.24638
103 1DKU AP2 0.02245 0.42688 7.25552
104 2VEZ G6P 0.0000008432 0.55173 7.36842
105 2VEZ ACO 0.000001989 0.54173 7.36842
106 1FK5 OLA 0.006637 0.41758 7.52688
107 5K04 COA 0.0001315 0.49265 7.80488
108 1I1Q TRP 0.03864 0.40997 7.8125
109 4B5P ACO 0.00006777 0.41156 8
110 2QQC AG2 0.04756 0.40882 8.03571
111 2CNT COA 0.000004077 0.55364 8.125
112 1YRX FMN 0.02851 0.40639 8.26446
113 5H86 BCO 0.00001141 0.43898 8.33333
114 3TE4 ACO 0.000003476 0.56213 8.37209
115 2ZFN ACO 0.004529 0.41896 8.78049
116 1JJ7 ADP 0.01416 0.43616 8.84615
117 3RC3 ANP 0.02366 0.42147 9.26829
118 2ZPA ACO 0.00000748 0.4202 9.5122
119 5OCA 9QZ 0.0002484 0.55088 9.66387
120 3SXN COA 0.000006119 0.55684 10
121 2Q4V ACO 0.000009665 0.52773 10
122 5GK9 ACO 0.00002915 0.421 10
123 1U0J ADP 0.02022 0.42513 10.1124
124 1DTL BEP 0.02908 0.4093 11.1801
125 3KIH GDL 0.02558 0.42376 11.3402
126 1GXU 2HP 0.0002095 0.5221 12.0879
127 2VBQ BSJ 0.000123 0.45444 12.1212
128 3MYZ TFX 0.01197 0.43356 13
129 3UUA 0CZ 0.03284 0.40329 14.3426
130 1N71 COA 0.00008702 0.5099 14.4444
131 4AVB ACO 0.0001203 0.48596 15.015
132 1CJW COT 0.00006281 0.41296 15.0602
133 4V1T ADP 0.0238 0.40398 15.625
134 1BO4 COA 0.0000005182 0.65959 16.0714
135 1M4I KAN 0.00003503 0.46809 17.1271
136 1M4I COA 0.00003503 0.44894 17.1271
137 1M4I PAP 0.00003503 0.44894 17.1271
138 2JDC CAO 0.0000765 0.48245 17.8082
139 1WWZ ACO 0.00002058 0.50548 18.8679
140 1P0H ACO 0.0003897 0.44334 18.8679
141 1P0H COA 0.0003709 0.44334 18.8679
142 2IL4 COA 0.00002254 0.55415 19.4175
143 2FT0 ACO 0.006359 0.43509 23.8298
144 1QSM ACO 0.000004827 0.54032 24.3421
145 4HBM 0Y7 0.02352 0.41771 25.8333
146 4OAS 2SW 0.02991 0.40534 26.0417
147 3F8K COA 0.00001052 0.53583 26.25
148 1UO5 PIH 0.0004829 0.48379 26.4706
149 1UO4 PIH 0.03666 0.40934 26.4706
150 4MTI 2DX 0.0114 0.44531 26.9565
151 1I1D COA 0.0000008279 0.58359 27.9503
152 1I1D 16G 0.000001996 0.53269 27.9503
153 5M6N 7H9 0.02502 0.42619 27.9661
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