Receptor
PDB id Resolution Class Description Source Keywords
5FEW 1.17 Å EC: 7.-.-.- HYDE FROM T. MARITIMA IN COMPLEX WITH S-ADENOSYL-L-CYSTEINE PRODUCT) THERMOTOGA MARITIMA RADICAL SAM ENZYME COMPLEX FEFE-HYDROGENASE MATURASE THAZOXIDOREDUCTASE
Ref.: CARBON-SULFUR BOND-FORMING REACTION CATALYSED BY TH SAM ENZYME HYDE. NAT.CHEM. V. 8 491 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5X8 A:410;
Valid;
none;
submit data
370.384 C13 H18 N6 O5 S c1nc(...
CPS A:404;
A:405;
A:406;
A:403;
A:402;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
614.877 C32 H58 N2 O7 S C[C@H...
CL A:408;
A:407;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
SAH A:411;
Valid;
none;
submit data
384.411 C14 H20 N6 O5 S c1nc(...
41K A:412;
Valid;
none;
submit data
191.205 C6 H9 N O4 S C[C@]...
MET A:409;
Valid;
none;
submit data
149.211 C5 H11 N O2 S CSCC[...
SF4 A:401;
Part of Protein;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JYD 1.71 Å EC: 7.-.-.- X-RAY SNAPSHOTS OF POSSIBLE INTERMEDIATES IN THE TIME COURSE SYNTHESIS AND DEGRADATION OF PROTEIN-BOUND FE4S4 CLUSTERS. THERMOTOGA MARITIMA RADICAL SAM PROTEIN FEFE-HYDROGENASE ACTIVE SITE ASSEMBLY CLUSTER S-ADENOSYL-L-METHIONINE OXIDOREDUCTASE
Ref.: X-RAY SNAPSHOTS OF POSSIBLE INTERMEDIATES IN THE TI OF SYNTHESIS AND DEGRADATION OF PROTEIN-BOUND FE4S4 CLUSTERS. PROC.NATL.ACAD.SCI.USA V. 110 7188 2013
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 3CIW - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 4JYE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 3CIX - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 5FEX - 5AD SEC n/a n/a
5 5FF3 - PRS C4 H7 N O2 S C1[C@H](NC....
6 5FEP - SAM C15 H22 N6 O5 S C[S@@+](CC....
7 3IIZ - SAM C15 H22 N6 O5 S C[S@@+](CC....
8 5FES - SAM C15 H22 N6 O5 S C[S@@+](CC....
9 5FF0 - 5X8 C13 H18 N6 O5 S c1nc(c2c(n....
10 4JXC - SAM C15 H22 N6 O5 S C[S@@+](CC....
11 4JY9 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
12 4JYF - SAH C14 H20 N6 O5 S c1nc(c2c(n....
13 5FF4 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
14 3IIX - MET C5 H11 N O2 S CSCC[C@@H]....
15 4JYD - SAH C14 H20 N6 O5 S c1nc(c2c(n....
16 5FEW - SAH C14 H20 N6 O5 S c1nc(c2c(n....
17 5FF2 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
18 5FEZ - 9SE C6 H9 N O4 Se C[C@]1(N[C....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 3CIW - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 4JYE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 3CIX - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 5FEX - 5AD SEC n/a n/a
5 5FF3 - PRS C4 H7 N O2 S C1[C@H](NC....
6 5FEP - SAM C15 H22 N6 O5 S C[S@@+](CC....
7 3IIZ - SAM C15 H22 N6 O5 S C[S@@+](CC....
8 5FES - SAM C15 H22 N6 O5 S C[S@@+](CC....
9 5FF0 - 5X8 C13 H18 N6 O5 S c1nc(c2c(n....
10 4JXC - SAM C15 H22 N6 O5 S C[S@@+](CC....
11 4JY9 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
12 4JYF - SAH C14 H20 N6 O5 S c1nc(c2c(n....
13 5FF4 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
14 3IIX - MET C5 H11 N O2 S CSCC[C@@H]....
15 4JYD - SAH C14 H20 N6 O5 S c1nc(c2c(n....
16 5FEW - SAH C14 H20 N6 O5 S c1nc(c2c(n....
17 5FF2 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
18 5FEZ - 9SE C6 H9 N O4 Se C[C@]1(N[C....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 3CIW - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 4JYE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 3CIX - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 5FEX - 5AD SEC n/a n/a
5 5FF3 - PRS C4 H7 N O2 S C1[C@H](NC....
6 5FEP - SAM C15 H22 N6 O5 S C[S@@+](CC....
7 3IIZ - SAM C15 H22 N6 O5 S C[S@@+](CC....
8 5FES - SAM C15 H22 N6 O5 S C[S@@+](CC....
9 5FF0 - 5X8 C13 H18 N6 O5 S c1nc(c2c(n....
10 4JXC - SAM C15 H22 N6 O5 S C[S@@+](CC....
11 4JY9 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
12 4JYF - SAH C14 H20 N6 O5 S c1nc(c2c(n....
13 5FF4 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
14 3IIX - MET C5 H11 N O2 S CSCC[C@@H]....
15 4JYD - SAH C14 H20 N6 O5 S c1nc(c2c(n....
16 5FEW - SAH C14 H20 N6 O5 S c1nc(c2c(n....
17 5FF2 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
18 5FEZ - 9SE C6 H9 N O4 Se C[C@]1(N[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5X8; Similar ligands found: 240
No: Ligand ECFP6 Tc MDL keys Tc
1 5X8 1 1
2 SAH 0.759494 0.969697
3 DTA 0.694444 0.855072
4 3DH 0.689189 0.895522
5 DSH 0.675325 0.885714
6 MTA 0.64 0.895522
7 A7D 0.634146 0.897059
8 RAB 0.619718 0.865672
9 ADN 0.619718 0.865672
10 XYA 0.619718 0.865672
11 SFG 0.619048 0.924242
12 SXZ 0.606383 0.888889
13 SA8 0.604651 0.887324
14 EEM 0.602273 0.863014
15 SAI 0.597701 0.926471
16 5CD 0.594595 0.878788
17 S7M 0.588889 0.888889
18 AMP 0.5875 0.783784
19 A 0.5875 0.783784
20 5N5 0.581081 0.865672
21 A4D 0.573333 0.893939
22 SMM 0.571429 0.853333
23 SSA 0.571429 0.729412
24 S8M 0.569892 0.873239
25 K15 0.568421 0.851351
26 M2T 0.564103 0.84507
27 DSZ 0.56383 0.75
28 A5A 0.56044 0.714286
29 5CA 0.55914 0.729412
30 62X 0.557895 0.828947
31 SAM 0.555556 0.888889
32 EP4 0.551282 0.842857
33 A5D 0.550562 0.855072
34 VMS 0.548387 0.697674
35 54H 0.548387 0.697674
36 0UM 0.547368 0.849315
37 LSS 0.547368 0.712644
38 GSU 0.546392 0.75
39 G5A 0.544444 0.729412
40 53H 0.542553 0.689655
41 TSB 0.542553 0.705882
42 6RE 0.542169 0.821918
43 SON 0.54023 0.802632
44 SRP 0.537634 0.826667
45 AMP MG 0.535714 0.763158
46 CA0 0.534091 0.789474
47 ADX 0.534091 0.710843
48 AAT 0.532609 0.835616
49 5AL 0.532609 0.8
50 TT8 0.531915 0.941176
51 52H 0.531915 0.689655
52 AMO 0.53125 0.826667
53 KAA 0.530612 0.704545
54 ABM 0.529412 0.763158
55 A2D 0.529412 0.763158
56 J7C 0.529412 0.833333
57 ADP 0.528736 0.763158
58 5AS 0.528736 0.670455
59 AHX 0.525773 0.772152
60 SRA 0.52381 0.766234
61 S4M 0.523256 0.805195
62 GJV 0.523256 0.810811
63 AN2 0.522727 0.753247
64 A3S 0.522727 0.910448
65 8QN 0.520833 0.8
66 KB1 0.52 0.875
67 YSA 0.519608 0.729412
68 AOC 0.517647 0.867647
69 AP2 0.517241 0.75641
70 BA3 0.517241 0.763158
71 A12 0.517241 0.75641
72 NSS 0.515464 0.729412
73 ZAS 0.511905 0.830986
74 B4P 0.511364 0.763158
75 AP5 0.511364 0.763158
76 50T 0.511111 0.753247
77 ATP 0.511111 0.763158
78 NVA LMS 0.510204 0.693182
79 ME8 0.51 0.810127
80 5FA 0.505495 0.763158
81 AQP 0.505495 0.763158
82 APC 0.505495 0.75641
83 GAP 0.505376 0.789474
84 GEK 0.505155 0.927536
85 A6D 0.50505 0.75641
86 LEU LMS 0.50505 0.693182
87 LAD 0.5 0.78481
88 AU1 0.5 0.74359
89 MAO 0.5 0.772152
90 WAQ 0.5 0.782051
91 7D7 0.5 0.782609
92 A3G 0.5 0.897059
93 M33 0.5 0.753247
94 NEC 0.5 0.811594
95 ADP MG 0.5 0.753247
96 3AM 0.5 0.746667
97 YAP 0.495146 0.815789
98 TXA 0.49505 0.779221
99 NB8 0.49505 0.794872
100 PTJ 0.49505 0.75
101 D3Y 0.494845 0.884058
102 DAL AMP 0.494845 0.8
103 ADP BEF 0.494505 0.734177
104 ACP 0.494505 0.766234
105 A3T 0.494505 0.867647
106 BEF ADP 0.494505 0.734177
107 A3N 0.494253 0.855072
108 7D5 0.493976 0.705128
109 XAH 0.490385 0.743902
110 25A 0.489796 0.763158
111 TAT 0.489362 0.75641
112 ACQ 0.489362 0.766234
113 PRX 0.48913 0.74359
114 APR 0.48913 0.786667
115 AR6 0.48913 0.786667
116 5AD 0.486842 0.815385
117 KH3 0.485981 0.84
118 P5A 0.485149 0.696629
119 PAJ 0.484848 0.740741
120 4AD 0.484848 0.815789
121 AGS 0.483871 0.746835
122 RBY 0.483871 0.779221
123 SAP 0.483871 0.746835
124 AD9 0.483871 0.74359
125 ADV 0.483871 0.779221
126 ADP PO3 0.483871 0.783784
127 A3P 0.483146 0.76
128 Y3J 0.481013 0.791045
129 FA5 0.480769 0.826667
130 A22 0.479592 0.753247
131 ATP MG 0.478723 0.753247
132 VRT 0.478723 0.859155
133 2VA 0.478261 0.842857
134 7MD 0.476636 0.765432
135 TYR AMP 0.47619 0.802632
136 OOB 0.474747 0.8
137 ANP 0.473684 0.74359
138 TAD 0.472222 0.7625
139 3NZ 0.470588 0.847222
140 2AM 0.470588 0.736842
141 A1R 0.47 0.759494
142 WSA 0.468468 0.738095
143 MHZ 0.467391 0.772152
144 A2P 0.466667 0.746667
145 DLL 0.465347 0.8
146 00A 0.465347 0.759494
147 YLC 0.464286 0.765432
148 ALF ADP 0.463918 0.725
149 ADP ALF 0.463918 0.725
150 ATF 0.463918 0.734177
151 SO8 0.463158 0.830986
152 3UK 0.460784 0.789474
153 OAD 0.460784 0.789474
154 VO4 ADP 0.459184 0.753247
155 ANP MG 0.459184 0.725
156 ADP VO4 0.459184 0.753247
157 4YB 0.458716 0.732558
158 0XU 0.457447 0.895522
159 PR8 0.456311 0.775
160 IOT 0.45614 0.738095
161 ADQ 0.455446 0.766234
162 OVE 0.454545 0.730769
163 PPS 0.453608 0.690476
164 3OD 0.451923 0.789474
165 1ZZ 0.451923 0.722892
166 BIS 0.451923 0.716049
167 FYA 0.451923 0.8
168 YLP 0.45045 0.746988
169 48N 0.45045 0.772152
170 MAP 0.45 0.725
171 4UU 0.449541 0.769231
172 MYR AMP 0.447619 0.722892
173 25L 0.447619 0.753247
174 ADP BMA 0.446602 0.766234
175 36A 0.446429 0.876712
176 5SV 0.445545 0.707317
177 4UV 0.444444 0.769231
178 9SN 0.443396 0.75
179 V3L 0.443299 0.786667
180 TYM 0.442478 0.826667
181 A A 0.442308 0.763158
182 ARG AMP 0.441441 0.756098
183 7D3 0.43956 0.6875
184 7MC 0.438596 0.746988
185 YLB 0.438596 0.746988
186 JB6 0.438095 0.759494
187 PAP 0.4375 0.75
188 NVA 2AD 0.4375 0.805556
189 AMP DBH 0.431193 0.766234
190 649 0.429825 0.696629
191 OMR 0.429825 0.714286
192 LAQ 0.428571 0.743902
193 YLA 0.42735 0.746988
194 7C5 0.427273 0.810811
195 2A5 0.427083 0.721519
196 ACK 0.426966 0.72973
197 QQY 0.426966 0.714286
198 ATP A A A 0.425926 0.773333
199 CC5 0.425 0.892308
200 LPA AMP 0.424779 0.743902
201 AYB 0.423729 0.738095
202 ATR 0.42268 0.736842
203 MTP 0.421687 0.767123
204 3AD 0.421687 0.878788
205 3D1 0.421687 0.84058
206 3L1 0.421687 0.84058
207 NAI 0.421053 0.7375
208 NXX 0.421053 0.779221
209 DND 0.421053 0.779221
210 4UW 0.421053 0.740741
211 NAX 0.421053 0.753086
212 7D4 0.421053 0.6875
213 TXD 0.421053 0.759494
214 TXE 0.417391 0.7375
215 ALF ADP 3PG 0.417391 0.7625
216 AF3 ADP 3PG 0.417391 0.7625
217 LA8 ALF 3PG 0.417391 0.7625
218 AHZ 0.415929 0.743902
219 QQX 0.41573 0.705128
220 A2R 0.411765 0.776316
221 SP1 0.411111 0.74026
222 RP1 0.411111 0.74026
223 AFH 0.410714 0.740741
224 AR6 AR6 0.410714 0.786667
225 6V0 0.408696 0.728395
226 101 0.406593 0.727273
227 SLU 0.406504 0.681818
228 2SA 0.405941 0.802632
229 2BA 0.404255 0.756757
230 CMP 0.404255 0.767123
231 J1A 0.403226 0.797468
232 DA 0.402174 0.75
233 D5M 0.402174 0.75
234 G3A 0.401786 0.728395
235 AP0 0.401709 0.707317
236 N0B 0.401575 0.746988
237 YLY 0.4 0.738095
238 CNA 0.4 0.779221
239 2FA 0.4 0.805556
240 26A 0.4 0.802817
Ligand no: 2; Ligand: SAH; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 SAH 1 1
2 5X8 0.759494 0.969697
3 A7D 0.734177 0.926471
4 TT8 0.709302 0.970588
5 SXZ 0.692308 0.916667
6 DSH 0.692308 0.914286
7 DTA 0.666667 0.857143
8 3DH 0.662338 0.869565
9 S8M 0.655556 0.901408
10 SFG 0.635294 0.954545
11 SA8 0.62069 0.915493
12 EEM 0.617977 0.890411
13 MTA 0.615385 0.869565
14 SAI 0.613636 0.955882
15 S7M 0.586957 0.916667
16 36A 0.586538 0.90411
17 K15 0.583333 0.878378
18 RAB 0.573333 0.84058
19 ADN 0.573333 0.84058
20 XYA 0.573333 0.84058
21 62X 0.572917 0.855263
22 5CD 0.571429 0.852941
23 0UM 0.5625 0.876712
24 5N5 0.558442 0.84058
25 A4D 0.551282 0.867647
26 SAM 0.537634 0.916667
27 SSA 0.536842 0.712644
28 SMM 0.536842 0.88
29 KB1 0.534653 0.902778
30 A5D 0.532609 0.857143
31 SIB 0.53125 0.928571
32 EP4 0.530864 0.819444
33 DSZ 0.530612 0.732558
34 GSU 0.53 0.752941
35 AMP 0.529412 0.763158
36 A 0.529412 0.763158
37 5CA 0.525773 0.712644
38 ME8 0.524752 0.8125
39 M2T 0.52439 0.821918
40 6RE 0.523256 0.824324
41 GJV 0.522727 0.813333
42 AAT 0.515789 0.863014
43 LSS 0.515152 0.696629
44 KAA 0.514852 0.727273
45 J7C 0.511364 0.835616
46 A5A 0.510417 0.697674
47 SON 0.505495 0.805195
48 SRP 0.505155 0.805195
49 5AL 0.5 0.779221
50 VMS 0.5 0.681818
51 KH3 0.5 0.866667
52 ADX 0.5 0.694118
53 CA0 0.5 0.769231
54 AMP MG 0.5 0.74359
55 AMO 0.5 0.805195
56 54H 0.5 0.681818
57 AHX 0.49505 0.753086
58 TSB 0.494949 0.689655
59 53H 0.494949 0.674157
60 G5A 0.494737 0.712644
61 A2D 0.494382 0.74359
62 ABM 0.494382 0.74359
63 ZAS 0.494253 0.808219
64 A6D 0.490196 0.759494
65 8QN 0.49 0.779221
66 GEK 0.49 0.956522
67 GAP 0.489583 0.769231
68 A3S 0.48913 0.884058
69 AN2 0.48913 0.734177
70 S4M 0.488889 0.831169
71 SRA 0.488636 0.746835
72 LAD 0.485437 0.810127
73 52H 0.484848 0.674157
74 A12 0.483516 0.759494
75 BA3 0.483516 0.74359
76 AP2 0.483516 0.759494
77 AOC 0.483146 0.842857
78 NEC 0.483146 0.788732
79 Y3J 0.481481 0.768116
80 NVA LMS 0.480392 0.696629
81 VRT 0.479167 0.861111
82 50T 0.478723 0.734177
83 5AS 0.478261 0.655556
84 B4P 0.478261 0.74359
85 ADP 0.478261 0.74359
86 AP5 0.478261 0.74359
87 A3N 0.477778 0.830986
88 YSA 0.476636 0.712644
89 XAH 0.476636 0.768293
90 0XU 0.473684 0.897059
91 WAQ 0.471154 0.807692
92 NSS 0.470588 0.712644
93 5AD 0.468354 0.791045
94 ADP MG 0.468085 0.734177
95 AU1 0.468085 0.725
96 M33 0.468085 0.734177
97 MAO 0.467391 0.797468
98 TXA 0.466667 0.759494
99 A3G 0.466667 0.871429
100 NB8 0.466667 0.775
101 3AM 0.465909 0.727273
102 DAL AMP 0.465347 0.779221
103 ATP 0.463158 0.74359
104 ADP BEF 0.463158 0.716049
105 A3T 0.463158 0.842857
106 BEF ADP 0.463158 0.716049
107 ACP 0.463158 0.746835
108 7D7 0.4625 0.785714
109 LEU LMS 0.461538 0.677778
110 APC 0.458333 0.759494
111 AQP 0.458333 0.74359
112 APR 0.458333 0.766234
113 PRX 0.458333 0.746835
114 AR6 0.458333 0.766234
115 5FA 0.458333 0.74359
116 IOT 0.456897 0.761905
117 4AD 0.456311 0.794872
118 PAJ 0.456311 0.722892
119 WSA 0.45614 0.72093
120 FA5 0.453704 0.805195
121 YAP 0.453704 0.794872
122 RBY 0.453608 0.782051
123 ADV 0.453608 0.782051
124 ADP PO3 0.453608 0.763158
125 AD9 0.453608 0.725
126 SAP 0.453608 0.728395
127 AGS 0.453608 0.728395
128 PTJ 0.45283 0.731707
129 MHZ 0.452632 0.797468
130 00A 0.451923 0.740741
131 A3P 0.451613 0.74026
132 YLP 0.451327 0.771084
133 7MD 0.45045 0.768293
134 ALF ADP 0.45 0.707317
135 ADP ALF 0.45 0.707317
136 ATP MG 0.44898 0.734177
137 2VA 0.447917 0.819444
138 OOB 0.446602 0.779221
139 ANP 0.444444 0.725
140 ACQ 0.444444 0.746835
141 TAT 0.444444 0.7375
142 P5A 0.443396 0.719101
143 7D5 0.443182 0.708861
144 ARG AMP 0.442478 0.759036
145 A1R 0.442308 0.7625
146 YLC 0.439655 0.790123
147 2AM 0.438202 0.717949
148 DLL 0.438095 0.779221
149 A22 0.436893 0.734177
150 D3Y 0.436893 0.859155
151 TYR AMP 0.436364 0.782051
152 ATF 0.435644 0.716049
153 MYR AMP 0.435185 0.746988
154 SO8 0.434343 0.808219
155 3UK 0.433962 0.769231
156 OAD 0.433962 0.769231
157 TAD 0.433628 0.765432
158 25A 0.432692 0.74359
159 ANP MG 0.431373 0.707317
160 VO4 ADP 0.431373 0.734177
161 ADP VO4 0.431373 0.734177
162 9SN 0.431193 0.731707
163 TYM 0.431034 0.805195
164 PR8 0.429907 0.8
165 ADQ 0.428571 0.746835
166 YLB 0.42735 0.771084
167 3OD 0.425926 0.769231
168 FYA 0.425926 0.779221
169 1ZZ 0.425926 0.746988
170 PPS 0.425743 0.674419
171 NVA 2AD 0.424242 0.808219
172 MAP 0.423077 0.707317
173 A2P 0.421053 0.727273
174 4YB 0.421053 0.735632
175 ADP BMA 0.420561 0.746835
176 5SV 0.419048 0.731707
177 3NZ 0.416667 0.824324
178 YLA 0.416667 0.771084
179 48N 0.413793 0.753086
180 LPA AMP 0.413793 0.768293
181 AYB 0.413223 0.761905
182 QQY 0.413043 0.696203
183 ACK 0.413043 0.710526
184 JB6 0.412844 0.7625
185 BIS 0.412844 0.719512
186 PAP 0.41 0.730769
187 OVE 0.408602 0.7125
188 4UV 0.40708 0.75
189 AMP DBH 0.40708 0.746835
190 3AD 0.406977 0.852941
191 AF3 ADP 3PG 0.40678 0.743902
192 OMR 0.40678 0.738095
193 LAQ 0.405172 0.768293
194 A A 0.40367 0.74359
195 7C5 0.403509 0.789474
196 7MC 0.403361 0.75
197 4UU 0.4 0.75
Ligand no: 3; Ligand: 41K; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 41K 1 1
2 5ZZ 0.4 0.731707
Ligand no: 4; Ligand: MET; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 MET 1 1
2 MED 1 1
3 DBB 0.518519 0.655172
4 ABA 0.518519 0.655172
5 2FM 0.514286 0.666667
6 NVA 0.5 0.758621
7 MF3 0.5 0.647059
8 DAB 0.466667 0.636364
9 HSE 0.466667 0.617647
10 SME 0.457143 0.717949
11 MHO 0.457143 0.717949
12 HCS 0.451613 0.733333
13 API 0.451613 0.606061
14 CDT 0.447368 0.756757
15 2MM 0.444444 0.657143
16 NLE 0.441176 0.766667
17 ONL 0.441176 0.71875
18 UN1 0.428571 0.606061
19 11C 0.428571 0.606061
20 MSE 0.428571 0.9
21 GGL 0.424242 0.625
22 GLU 0.424242 0.625
23 DGL 0.424242 0.625
24 CBH 0.418605 0.685714
25 ORN 0.411765 0.65625
26 AME 0.410256 0.771429
27 FME 0.410256 0.84375
28 LEU 0.40625 0.666667
29 CYS 0.4 0.666667
30 C2N 0.4 0.633333
31 DCY 0.4 0.666667
32 JM6 0.4 0.7
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JYD; Ligand: SAH; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 4jyd.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JBM SRT 0.01003 0.42198 2.00669
2 1LBF 137 0.003196 0.40758 2.83401
3 1UJP CIT 0.003707 0.43061 3.69004
4 4NJH SAM 0.000915 0.41195 4.34783
5 4NJH 2K8 0.000915 0.41195 4.34783
6 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.0356 0.40647 5.42636
7 2QLX RM4 0.007116 0.44441 5.55556
8 5TH5 7C5 0.004434 0.40749 5.70342
9 4R33 TRP 0.007032 0.42198 12.069
10 4R33 SAH 0.007032 0.42198 12.069
11 3EXS 5RP 0.01951 0.41117 13.1222
12 4U0O MTA 0.0004486 0.40643 13.1757
13 1OLT SAM 0.00006063 0.4291 21.5517
14 4WCX SAM 0.00000001409 0.65421 37.931
15 4WCX MET 0.0005979 0.48971 37.931
16 3T7V SAM 0.000000006749 0.56616 45.6897
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