Receptor
PDB id Resolution Class Description Source Keywords
6TTV 2.14 Å EC: 2.1.1.348 CRYSTAL STRUCTURE OF THE HUMAN METTL3-METTL14 COMPLEX BOUND COMPOUND 3 (ASI_M3M_138) HOMO SAPIENS COMPOUND COMPLEX METTL3 METTL14 EPITRANSCRIPTOMIC TRANS
Ref.: SMALL-MOLECULE INHIBITORS OF METTL3, THE MAJOR HUMA EPITRANSCRIPTOMIC WRITER. CHEMMEDCHEM V. 15 744 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NWW A:601;
Valid;
none;
submit data
280.24 C10 H12 N6 O4 c1nc(...
ACT B:501;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6TTP 2 Å EC: 2.1.1.348 CRYSTAL STRUCTURE OF THE HUMAN METTL3-METTL14 COMPLEX BOUND COMPOUND 1/ADENOSINE (DHU_M3M_023) HOMO SAPIENS COMPOUND COMPLEX METTL3 METTL14 EPITRANSCRIPTOMIC TRANS
Ref.: SMALL-MOLECULE INHIBITORS OF METTL3, THE MAJOR HUMA EPITRANSCRIPTOMIC WRITER. CHEMMEDCHEM V. 15 744 2020
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6Y4G - SFG C15 H23 N7 O5 c1nc(c2c(n....
2 6TU1 - NXB C11 H16 N6 O3 c1nc(c2c(n....
3 6TTW - NWZ C15 H21 N7 O4 c1nc(c2c(n....
4 6TTT - NWQ C11 H14 N6 O4 CNC(=O)[C@....
5 6TTP ic50 = 495 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
6 6TTV - NWW C10 H12 N6 O4 c1nc(c2c(n....
7 6TTX - NX8 C16 H23 N7 O4 c1nc(c2c(n....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6Y4G - SFG C15 H23 N7 O5 c1nc(c2c(n....
2 6TU1 - NXB C11 H16 N6 O3 c1nc(c2c(n....
3 6TTW - NWZ C15 H21 N7 O4 c1nc(c2c(n....
4 6TTT - NWQ C11 H14 N6 O4 CNC(=O)[C@....
5 6TTP ic50 = 495 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
6 6TTV - NWW C10 H12 N6 O4 c1nc(c2c(n....
7 6TTX - NX8 C16 H23 N7 O4 c1nc(c2c(n....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6Y4G - SFG C15 H23 N7 O5 c1nc(c2c(n....
2 6TU1 - NXB C11 H16 N6 O3 c1nc(c2c(n....
3 6TTW - NWZ C15 H21 N7 O4 c1nc(c2c(n....
4 6TTT - NWQ C11 H14 N6 O4 CNC(=O)[C@....
5 6TTP ic50 = 495 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
6 6TTV - NWW C10 H12 N6 O4 c1nc(c2c(n....
7 6TTX - NX8 C16 H23 N7 O4 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NWW; Similar ligands found: 272
No: Ligand ECFP6 Tc MDL keys Tc
1 NWW 1 1
2 NWQ 0.725806 0.964912
3 NEC 0.707692 0.901639
4 N5O 0.707692 0.859375
5 N5A 0.686567 0.887097
6 ADN 0.644068 0.870968
7 XYA 0.644068 0.870968
8 RAB 0.644068 0.870968
9 5CD 0.639344 0.854839
10 5AD 0.637931 0.946429
11 5N5 0.622951 0.870968
12 A4D 0.612903 0.870968
13 NWZ 0.608108 0.808824
14 NX8 0.605263 0.797101
15 DTA 0.6 0.80303
16 Y3J 0.596774 0.913793
17 EP4 0.584615 0.791045
18 M2T 0.575758 0.768116
19 AMP MG 0.571429 0.768116
20 MTA 0.567164 0.815385
21 A3G 0.56338 0.846154
22 AMP 0.557143 0.757143
23 A 0.557143 0.757143
24 LMS 0.557143 0.6625
25 KG4 0.552632 0.763889
26 3DH 0.550725 0.815385
27 6RE 0.549296 0.746479
28 7D7 0.548387 0.78125
29 SON 0.546667 0.72973
30 3AM 0.542857 0.742857
31 CA0 0.539474 0.763889
32 ZAS 0.535211 0.779412
33 A2D 0.534247 0.760563
34 J7C 0.534247 0.757143
35 45A 0.534247 0.736111
36 ABM 0.534247 0.736111
37 A3T 0.532468 0.873016
38 5X8 0.532468 0.830769
39 SFG 0.532468 0.84375
40 2AM 0.528571 0.757143
41 SRA 0.527778 0.716216
42 S4M 0.527027 0.688312
43 GJV 0.527027 0.736111
44 A3S 0.526316 0.859375
45 CC5 0.52381 0.868852
46 DSH 0.520548 0.757143
47 AOC 0.520548 0.815385
48 A12 0.52 0.72973
49 BA3 0.52 0.760563
50 AP2 0.52 0.72973
51 SA8 0.518987 0.760563
52 3AD 0.515152 0.825397
53 A3N 0.513514 0.830769
54 B4P 0.513158 0.760563
55 5AS 0.513158 0.623529
56 AP5 0.513158 0.760563
57 ADP 0.513158 0.760563
58 SAH 0.5125 0.80597
59 G5A 0.5125 0.642857
60 SAI 0.5125 0.794118
61 OVE 0.506849 0.726027
62 AT4 0.506494 0.72973
63 AN2 0.506494 0.75
64 ADP BEF 0.506494 0.757143
65 ADP MG 0.506494 0.757143
66 GAP 0.506173 0.739726
67 SAM 0.506173 0.739726
68 ADX 0.5 0.683544
69 MAO 0.5 0.679487
70 APC MG 0.5 0.736111
71 8LE 0.5 0.72
72 EEM 0.5 0.739726
73 AU1 0.5 0.739726
74 5AL 0.5 0.75
75 A3P 0.5 0.732394
76 V2G 0.5 0.701299
77 M33 0.5 0.75
78 TSB 0.494118 0.679012
79 A5A 0.493976 0.666667
80 HEJ 0.493671 0.760563
81 50T 0.493671 0.75
82 H1Q 0.493671 0.746479
83 ATP 0.493671 0.760563
84 ACP 0.493671 0.739726
85 RP1 0.493151 0.712329
86 SP1 0.493151 0.712329
87 7D5 0.492958 0.675676
88 QXG 0.488636 0.679012
89 QXP 0.488372 0.6875
90 SMM 0.488095 0.710526
91 V47 0.488095 0.857143
92 8LH 0.488095 0.72973
93 SRP 0.488095 0.72973
94 SSA 0.488095 0.662651
95 S7M 0.488095 0.739726
96 ANP 0.487805 0.739726
97 AQP 0.4875 0.760563
98 PRX 0.4875 0.716216
99 AR6 0.4875 0.760563
100 5FA 0.4875 0.760563
101 APR 0.4875 0.760563
102 APC 0.4875 0.72973
103 A7D 0.487179 0.791045
104 54H 0.482353 0.650602
105 52H 0.482353 0.642857
106 VMS 0.482353 0.650602
107 ADV 0.481481 0.72973
108 ADP PO3 0.481481 0.757143
109 ATP MG 0.481481 0.757143
110 A5D 0.481481 0.80303
111 AGS 0.481481 0.72
112 AD9 0.481481 0.739726
113 RBY 0.481481 0.72973
114 MHZ 0.481013 0.679487
115 2BA 0.480519 0.753623
116 CMP 0.480519 0.764706
117 KL2 0.478873 0.728571
118 8LQ 0.476744 0.72973
119 53H 0.476744 0.642857
120 QA7 0.476744 0.72
121 5CA 0.476744 0.662651
122 DAL AMP 0.476744 0.75
123 8X1 0.476744 0.62069
124 BEF ADP 0.47561 0.736111
125 2VA 0.475 0.846154
126 ACK 0.472973 0.75
127 QQY 0.472973 0.708333
128 OOB 0.471264 0.75
129 GEK 0.471264 0.771429
130 9ZA 0.471264 0.710526
131 9ZD 0.471264 0.710526
132 8QN 0.471264 0.75
133 T99 0.46988 0.72973
134 ACQ 0.46988 0.739726
135 TAT 0.46988 0.72973
136 R2V 0.466667 0.6875
137 4AD 0.465909 0.743243
138 0UM 0.465909 0.75
139 DSZ 0.465909 0.662651
140 LSS 0.465909 0.627907
141 PAJ 0.465909 0.714286
142 AMO 0.465909 0.753425
143 NSS 0.465909 0.662651
144 AAT 0.464286 0.736111
145 PAP 0.463415 0.746479
146 NVA 2AD 0.463415 0.797101
147 ME8 0.461538 0.675
148 A2P 0.461538 0.742857
149 62X 0.460674 0.710526
150 00A 0.460674 0.710526
151 AHX 0.460674 0.723684
152 NVA LMS 0.460674 0.62069
153 DLL 0.460674 0.75
154 SFB 0.46 0.639535
155 D3Y 0.45977 0.833333
156 QQX 0.459459 0.69863
157 VO4 ADP 0.458824 0.716216
158 ATF 0.458824 0.72973
159 ALF ADP 0.458824 0.697368
160 ANP MG 0.458824 0.726027
161 VRT 0.457831 0.808824
162 SO8 0.457831 0.833333
163 5F1 0.457143 0.769231
164 OAD 0.455556 0.763889
165 LEU LMS 0.455556 0.635294
166 3UK 0.455556 0.739726
167 K15 0.455556 0.72973
168 6YZ 0.453488 0.739726
169 0XU 0.451219 0.84375
170 B5V 0.450549 0.72973
171 P5A 0.450549 0.613636
172 GSU 0.450549 0.642857
173 LAD 0.450549 0.692308
174 KAA 0.450549 0.62069
175 WAQ 0.450549 0.710526
176 PR8 0.450549 0.683544
177 3D1 0.449275 0.787879
178 3L1 0.449275 0.787879
179 7D3 0.448718 0.68
180 HQG 0.448276 0.75
181 PPS 0.447059 0.6625
182 UHB 0.446602 0.763889
183 9K8 0.445652 0.62069
184 TXA 0.445652 0.753425
185 PTJ 0.445652 0.701299
186 SXZ 0.445652 0.739726
187 1ZZ 0.445652 0.675
188 3OD 0.445652 0.763889
189 NB8 0.445652 0.723684
190 MAP 0.443182 0.72
191 KY2 0.443182 0.716216
192 A22 0.443182 0.75
193 B1U 0.442105 0.606742
194 NOC 0.441176 0.806452
195 KB1 0.44086 0.75
196 MYR AMP 0.44086 0.675
197 A6D 0.43956 0.706667
198 9X8 0.43956 0.72
199 25A 0.438202 0.736111
200 5SV 0.438202 0.679487
201 OZV 0.438202 0.760563
202 ARX 0.438095 0.743243
203 9SN 0.43617 0.701299
204 3NZ 0.434783 0.797101
205 J4G 0.434783 0.72
206 2A5 0.433735 0.693333
207 A1R 0.433333 0.710526
208 A3R 0.433333 0.710526
209 KYB 0.433333 0.716216
210 ADQ 0.433333 0.739726
211 7C5 0.43299 0.760563
212 8PZ 0.431579 0.662651
213 B5Y 0.431579 0.72
214 FA5 0.431579 0.72973
215 B5M 0.431579 0.72
216 JNT 0.428571 0.739726
217 ATR 0.428571 0.757143
218 XAH 0.427083 0.675
219 KYE 0.427083 0.72
220 YSA 0.427083 0.642857
221 7D4 0.426829 0.68
222 KF5 0.426471 0.640625
223 ADP BMA 0.423913 0.739726
224 4UV 0.42268 0.72
225 ARJ 0.422535 0.790323
226 AFX 0.422535 0.731343
227 S8M 0.422222 0.746479
228 CUU 0.421687 0.736111
229 HZ2 0.42 0.763889
230 AHZ 0.42 0.675
231 V3L 0.418605 0.736111
232 BIS 0.414894 0.710526
233 JB6 0.414894 0.688312
234 FYA 0.414894 0.726027
235 ARG AMP 0.414141 0.666667
236 4UU 0.414141 0.72
237 7MD 0.414141 0.696203
238 K2H 0.413043 0.794118
239 EU9 0.411765 0.666667
240 TXD 0.411765 0.733333
241 HY8 0.411765 0.763889
242 6V0 0.411765 0.723684
243 25L 0.410526 0.75
244 101 0.410256 0.69863
245 4YB 0.41 0.627907
246 KXW 0.41 0.760563
247 KH3 0.41 0.72
248 DQV 0.41 0.774648
249 TAD 0.41 0.714286
250 AV2 0.409091 0.712329
251 TXE 0.407767 0.733333
252 ALF ADP 3PG 0.407767 0.692308
253 AF3 ADP 3PG 0.407767 0.692308
254 LAQ 0.405941 0.675
255 D5M 0.405063 0.69863
256 DA 0.405063 0.69863
257 KY8 0.404255 0.736111
258 K2K 0.404255 0.771429
259 7MC 0.403846 0.679012
260 AF2 AF2 AF2 AF2 AF2 AF2 0.402439 0.704225
261 3AT 0.402299 0.736111
262 ATP A 0.402062 0.746479
263 KMQ 0.402062 0.72973
264 ATP A A A 0.402062 0.746479
265 OZP 0.401961 0.760563
266 U4Y 0.401961 0.771429
267 LPA AMP 0.401961 0.675
268 YLP 0.401961 0.658537
269 48N 0.401961 0.723684
270 KOY 0.401961 0.794118
271 GA7 0.4 0.72973
272 A2R 0.4 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: NWW; Similar ligands found: 128
No: Ligand Similarity coefficient
1 DBM 0.9928
2 1DA 0.9682
3 UA2 0.9666
4 NOS 0.9666
5 PRH 0.9665
6 MDR 0.9664
7 IMH 0.9661
8 FMB 0.9661
9 GMP 0.9638
10 HPR 0.9610
11 6MD 0.9600
12 5ID 0.9593
13 TBN 0.9581
14 MTH 0.9575
15 FMC 0.9527
16 8OX 0.9517
17 MTP 0.9509
18 3BH 0.9482
19 AD3 0.9481
20 PUR 0.9475
21 5UD 0.9458
22 TAL 0.9447
23 5NB 0.9445
24 4UO 0.9444
25 IMG 0.9440
26 MTI 0.9420
27 MTM 0.9420
28 EKH 0.9385
29 RPP 0.9384
30 FTU 0.9381
31 GNG 0.9362
32 9DI 0.9338
33 CL9 0.9335
34 5FD 0.9335
35 26A 0.9331
36 CFE 0.9328
37 CTN 0.9315
38 URI 0.9299
39 THM 0.9292
40 MG7 0.9264
41 0DN 0.9258
42 RFZ 0.9236
43 2FD 0.9230
44 DCF 0.9227
45 6CR 0.9223
46 FM1 0.9222
47 2FA 0.9219
48 FM2 0.9196
49 5I5 0.9181
50 MCF 0.9144
51 13A 0.9130
52 SCT 0.9126
53 MCY 0.9119
54 7CI 0.9116
55 TMC 0.9094
56 MZR 0.9092
57 8HG 0.9084
58 AHU 0.9082
59 HO4 0.9046
60 H7S 0.9033
61 B86 0.9031
62 Z8B 0.8994
63 CDY 0.8993
64 Z15 0.8981
65 NQ7 0.8970
66 TO1 0.8956
67 ZYV 0.8944
68 TIA 0.8913
69 EXX 0.8894
70 3DT 0.8885
71 5BX 0.8879
72 SGV 0.8869
73 ACE TRP 0.8866
74 DBS 0.8864
75 RBV 0.8853
76 SGP 0.8851
77 RVB 0.8841
78 Q2S 0.8829
79 28A 0.8822
80 WCU 0.8820
81 MQR 0.8818
82 IMP 0.8806
83 CX5 0.8802
84 IMK 0.8798
85 8DA 0.8785
86 RVD 0.8777
87 THU 0.8771
88 FMP 0.8769
89 XYP XDN 0.8768
90 AZZ 0.8767
91 0QV 0.8743
92 6MA 0.8739
93 EZN 0.8712
94 NNR 0.8707
95 5GP 0.8700
96 EAT 0.8696
97 DIF 0.8690
98 QNI 0.8681
99 H4B 0.8675
100 GA2 0.8663
101 DG 0.8659
102 IXG 0.8659
103 BIO 0.8650
104 0HY 0.8639
105 VBC 0.8637
106 NEU 0.8634
107 JSX 0.8631
108 U4J 0.8630
109 DNB 0.8626
110 TYU 0.8614
111 XMP 0.8606
112 HBI 0.8599
113 S1D 0.8595
114 G 0.8594
115 C0Y 0.8592
116 XEV 0.8592
117 2GD 0.8586
118 CTE 0.8586
119 AV4 0.8582
120 NXB 0.8577
121 XIF XYP 0.8576
122 FNA 0.8574
123 XYS XYP 0.8573
124 ER6 0.8565
125 N1Y 0.8565
126 3RP 0.8555
127 C1Y 0.8539
128 RVC 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6TTP; Ligand: ADN; 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: 6ttp.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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