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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 293 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 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....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 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: 253
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 XYA 0.619718 0.865672
9 ADN 0.619718 0.865672
10 RAB 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 LMS 0.567901 0.710843
27 M2T 0.564103 0.84507
28 DSZ 0.56383 0.75
29 A5A 0.56044 0.714286
30 5CA 0.55914 0.729412
31 62X 0.557895 0.828947
32 SAM 0.555556 0.888889
33 EP4 0.551282 0.842857
34 A5D 0.550562 0.855072
35 54H 0.548387 0.697674
36 VMS 0.548387 0.697674
37 LSS 0.547368 0.712644
38 0UM 0.547368 0.849315
39 GSU 0.546392 0.75
40 G5A 0.544444 0.729412
41 53H 0.542553 0.689655
42 TSB 0.542553 0.705882
43 6RE 0.542169 0.821918
44 SON 0.54023 0.802632
45 SRP 0.537634 0.826667
46 ADX 0.534091 0.710843
47 CA0 0.534091 0.789474
48 5AL 0.532609 0.8
49 AAT 0.532609 0.835616
50 52H 0.531915 0.689655
51 TT8 0.531915 0.941176
52 AMO 0.53125 0.826667
53 KAA 0.530612 0.704545
54 A2D 0.529412 0.763158
55 ABM 0.529412 0.763158
56 J7C 0.529412 0.833333
57 5AS 0.528736 0.670455
58 ADP 0.528736 0.763158
59 AHX 0.525773 0.772152
60 NVA LMS 0.525773 0.704545
61 SRA 0.52381 0.766234
62 GJV 0.523256 0.810811
63 S4M 0.523256 0.805195
64 A3S 0.522727 0.910448
65 AN2 0.522727 0.753247
66 8QN 0.520833 0.8
67 KB1 0.52 0.875
68 YSA 0.519608 0.729412
69 AOC 0.517647 0.867647
70 AP2 0.517241 0.75641
71 A12 0.517241 0.75641
72 BA3 0.517241 0.763158
73 NSS 0.515464 0.729412
74 ZAS 0.511905 0.830986
75 B4P 0.511364 0.763158
76 AP5 0.511364 0.763158
77 ATP 0.511111 0.763158
78 50T 0.511111 0.753247
79 HEJ 0.511111 0.763158
80 8X1 0.510417 0.704545
81 ME8 0.51 0.810127
82 AT4 0.505618 0.75641
83 AQP 0.505495 0.763158
84 APC 0.505495 0.75641
85 5FA 0.505495 0.763158
86 GAP 0.505376 0.789474
87 GEK 0.505155 0.927536
88 LEU LMS 0.50505 0.704545
89 A6D 0.50505 0.75641
90 LAD 0.5 0.78481
91 A3G 0.5 0.897059
92 AU1 0.5 0.74359
93 MAO 0.5 0.772152
94 3AM 0.5 0.746667
95 WAQ 0.5 0.782051
96 7D7 0.5 0.782609
97 M33 0.5 0.753247
98 NEC 0.5 0.811594
99 8PZ 0.495146 0.729412
100 YAP 0.495146 0.815789
101 TXA 0.49505 0.779221
102 PTJ 0.49505 0.75
103 NB8 0.49505 0.794872
104 DAL AMP 0.494845 0.8
105 D3Y 0.494845 0.884058
106 A3T 0.494505 0.867647
107 ACP 0.494505 0.766234
108 A3N 0.494253 0.855072
109 7D5 0.493976 0.705128
110 XAH 0.490385 0.743902
111 9ZA 0.489796 0.759494
112 25A 0.489796 0.763158
113 9ZD 0.489796 0.759494
114 T99 0.489362 0.75641
115 TAT 0.489362 0.75641
116 ACQ 0.489362 0.766234
117 PRX 0.48913 0.74359
118 APR 0.48913 0.786667
119 AR6 0.48913 0.786667
120 5AD 0.486842 0.815385
121 KH3 0.485981 0.84
122 P5A 0.485149 0.696629
123 PAJ 0.484848 0.740741
124 4AD 0.484848 0.815789
125 AD9 0.483871 0.74359
126 AGS 0.483871 0.746835
127 RBY 0.483871 0.779221
128 ADV 0.483871 0.779221
129 SAP 0.483871 0.746835
130 ADP PO3 0.483871 0.783784
131 A3P 0.483146 0.76
132 80F 0.482759 0.768293
133 Y3J 0.481013 0.791045
134 FA5 0.480769 0.826667
135 A22 0.479592 0.753247
136 VRT 0.478723 0.859155
137 2VA 0.478261 0.842857
138 F0P 0.477477 0.887324
139 7MD 0.476636 0.765432
140 OOB 0.474747 0.8
141 6YZ 0.474227 0.766234
142 ANP 0.473684 0.74359
143 TAD 0.472222 0.7625
144 3NZ 0.470588 0.847222
145 2AM 0.470588 0.736842
146 A1R 0.47 0.759494
147 WSA 0.468468 0.738095
148 NVA 2AD 0.468085 0.847222
149 MHZ 0.467391 0.772152
150 A2P 0.466667 0.746667
151 00A 0.465347 0.759494
152 DLL 0.465347 0.8
153 8Q2 0.464286 0.704545
154 YLC 0.464286 0.765432
155 ATF 0.463918 0.734177
156 ALF ADP 0.463918 0.725
157 ADP ALF 0.463918 0.725
158 SO8 0.463158 0.830986
159 OAD 0.460784 0.789474
160 3UK 0.460784 0.789474
161 ADP VO4 0.459184 0.753247
162 VO4 ADP 0.459184 0.753247
163 4YB 0.458716 0.732558
164 TYR AMP 0.457944 0.815789
165 0XU 0.457447 0.895522
166 F2R 0.456897 0.746988
167 PR8 0.456311 0.775
168 B5V 0.456311 0.779221
169 IOT 0.45614 0.738095
170 A3R 0.455446 0.759494
171 ADQ 0.455446 0.766234
172 OVE 0.454545 0.730769
173 PPS 0.453608 0.690476
174 1ZZ 0.451923 0.722892
175 BIS 0.451923 0.716049
176 9K8 0.451923 0.685393
177 3OD 0.451923 0.789474
178 FYA 0.451923 0.8
179 YLP 0.45045 0.746988
180 48N 0.45045 0.772152
181 MAP 0.45 0.725
182 4UU 0.449541 0.769231
183 ARG AMP 0.449541 0.756098
184 25L 0.447619 0.753247
185 MYR AMP 0.447619 0.722892
186 ADP BMA 0.446602 0.766234
187 9X8 0.446602 0.769231
188 36A 0.446429 0.876712
189 5SV 0.445545 0.707317
190 4UV 0.444444 0.769231
191 9SN 0.443396 0.75
192 V3L 0.443299 0.786667
193 TYM 0.442478 0.826667
194 A A 0.442308 0.763158
195 7D3 0.43956 0.6875
196 B5M 0.439252 0.769231
197 B5Y 0.439252 0.769231
198 7MC 0.438596 0.746988
199 YLB 0.438596 0.746988
200 JB6 0.438095 0.759494
201 PAP 0.4375 0.75
202 DQV 0.432432 0.776316
203 AMP DBH 0.431193 0.766234
204 OMR 0.429825 0.714286
205 649 0.429825 0.696629
206 LAQ 0.428571 0.743902
207 YLA 0.42735 0.746988
208 7C5 0.427273 0.810811
209 2A5 0.427083 0.721519
210 QQY 0.426966 0.714286
211 ACK 0.426966 0.72973
212 ATP A A A 0.425926 0.773333
213 CC5 0.425 0.892308
214 LPA AMP 0.424779 0.743902
215 AYB 0.423729 0.738095
216 ATR 0.42268 0.736842
217 3L1 0.421687 0.84058
218 3D1 0.421687 0.84058
219 3AD 0.421687 0.878788
220 MTP 0.421687 0.767123
221 DND 0.421053 0.779221
222 NAI 0.421053 0.7375
223 NAX 0.421053 0.753086
224 4UW 0.421053 0.740741
225 NXX 0.421053 0.779221
226 TXD 0.421053 0.759494
227 7D4 0.421053 0.6875
228 TXE 0.417391 0.7375
229 AF3 ADP 3PG 0.417391 0.7625
230 AHZ 0.415929 0.743902
231 QQX 0.41573 0.705128
232 A2R 0.411765 0.776316
233 SP1 0.411111 0.74026
234 RP1 0.411111 0.74026
235 AFH 0.410714 0.740741
236 GA7 0.410714 0.75641
237 AR6 AR6 0.410714 0.786667
238 6V0 0.408696 0.728395
239 101 0.406593 0.727273
240 SLU 0.406504 0.681818
241 2SA 0.405941 0.802632
242 2BA 0.404255 0.756757
243 CMP 0.404255 0.767123
244 J1A 0.403226 0.797468
245 D5M 0.402174 0.75
246 DA 0.402174 0.75
247 G3A 0.401786 0.728395
248 AP0 0.401709 0.707317
249 N0B 0.401575 0.746988
250 26A 0.4 0.802817
251 YLY 0.4 0.738095
252 CNA 0.4 0.779221
253 2FA 0.4 0.805556
Ligand no: 2; Ligand: SAH; Similar ligands found: 211
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 DSH 0.692308 0.914286
6 SXZ 0.692308 0.916667
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 ADN 0.573333 0.84058
19 RAB 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 SMM 0.536842 0.88
28 SSA 0.536842 0.712644
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 A 0.529412 0.763158
36 LMS 0.529412 0.694118
37 AMP 0.529412 0.763158
38 5CA 0.525773 0.712644
39 ME8 0.524752 0.8125
40 M2T 0.52439 0.821918
41 6RE 0.523256 0.824324
42 GJV 0.522727 0.813333
43 AAT 0.515789 0.863014
44 LSS 0.515152 0.696629
45 KAA 0.514852 0.727273
46 J7C 0.511364 0.835616
47 A5A 0.510417 0.697674
48 SON 0.505495 0.805195
49 SRP 0.505155 0.805195
50 F0P 0.504505 0.915493
51 54H 0.5 0.681818
52 VMS 0.5 0.681818
53 ADX 0.5 0.694118
54 CA0 0.5 0.769231
55 AMO 0.5 0.805195
56 5AL 0.5 0.779221
57 KH3 0.5 0.866667
58 NVA LMS 0.49505 0.707865
59 AHX 0.49505 0.753086
60 TSB 0.494949 0.689655
61 53H 0.494949 0.674157
62 G5A 0.494737 0.712644
63 ABM 0.494382 0.74359
64 A2D 0.494382 0.74359
65 ZAS 0.494253 0.808219
66 A6D 0.490196 0.759494
67 8QN 0.49 0.779221
68 GEK 0.49 0.956522
69 GAP 0.489583 0.769231
70 AN2 0.48913 0.734177
71 A3S 0.48913 0.884058
72 S4M 0.488889 0.831169
73 SRA 0.488636 0.746835
74 LAD 0.485437 0.810127
75 52H 0.484848 0.674157
76 A12 0.483516 0.759494
77 BA3 0.483516 0.74359
78 AP2 0.483516 0.759494
79 NEC 0.483146 0.788732
80 AOC 0.483146 0.842857
81 Y3J 0.481481 0.768116
82 VRT 0.479167 0.861111
83 50T 0.478723 0.734177
84 B4P 0.478261 0.74359
85 ADP 0.478261 0.74359
86 5AS 0.478261 0.655556
87 AP5 0.478261 0.74359
88 A3N 0.477778 0.830986
89 YSA 0.476636 0.712644
90 XAH 0.476636 0.768293
91 0XU 0.473684 0.897059
92 AT4 0.473118 0.7375
93 WAQ 0.471154 0.807692
94 NSS 0.470588 0.712644
95 5AD 0.468354 0.791045
96 AU1 0.468085 0.725
97 M33 0.468085 0.734177
98 MAO 0.467391 0.797468
99 TXA 0.466667 0.759494
100 NB8 0.466667 0.775
101 A3G 0.466667 0.871429
102 3AM 0.465909 0.727273
103 DAL AMP 0.465347 0.779221
104 8X1 0.465347 0.707865
105 A3T 0.463158 0.842857
106 ATP 0.463158 0.74359
107 HEJ 0.463158 0.74359
108 ACP 0.463158 0.746835
109 7D7 0.4625 0.785714
110 LEU LMS 0.461538 0.688889
111 9ZA 0.460784 0.740741
112 9ZD 0.460784 0.740741
113 5FA 0.458333 0.74359
114 AQP 0.458333 0.74359
115 AR6 0.458333 0.766234
116 APC 0.458333 0.759494
117 APR 0.458333 0.766234
118 PRX 0.458333 0.746835
119 F2R 0.457627 0.75
120 IOT 0.456897 0.761905
121 4AD 0.456311 0.794872
122 PAJ 0.456311 0.722892
123 WSA 0.45614 0.72093
124 YAP 0.453704 0.794872
125 8PZ 0.453704 0.712644
126 FA5 0.453704 0.805195
127 ADP PO3 0.453608 0.763158
128 ADV 0.453608 0.782051
129 NVA 2AD 0.453608 0.849315
130 SAP 0.453608 0.728395
131 AGS 0.453608 0.728395
132 RBY 0.453608 0.782051
133 AD9 0.453608 0.725
134 PTJ 0.45283 0.731707
135 MHZ 0.452632 0.797468
136 00A 0.451923 0.740741
137 A3P 0.451613 0.74026
138 YLP 0.451327 0.771084
139 7MD 0.45045 0.768293
140 ALF ADP 0.45 0.707317
141 ADP ALF 0.45 0.707317
142 2VA 0.447917 0.819444
143 OOB 0.446602 0.779221
144 ANP 0.444444 0.725
145 T99 0.444444 0.7375
146 ACQ 0.444444 0.746835
147 TAT 0.444444 0.7375
148 P5A 0.443396 0.719101
149 7D5 0.443182 0.708861
150 A1R 0.442308 0.7625
151 YLC 0.439655 0.790123
152 2AM 0.438202 0.717949
153 DLL 0.438095 0.779221
154 ARG AMP 0.4375 0.759036
155 A22 0.436893 0.734177
156 D3Y 0.436893 0.859155
157 ATF 0.435644 0.716049
158 MYR AMP 0.435185 0.746988
159 80F 0.434426 0.75
160 SO8 0.434343 0.808219
161 OAD 0.433962 0.769231
162 3UK 0.433962 0.769231
163 TAD 0.433628 0.765432
164 25A 0.432692 0.74359
165 6YZ 0.431373 0.746835
166 VO4 ADP 0.431373 0.734177
167 ADP VO4 0.431373 0.734177
168 9SN 0.431193 0.731707
169 TYM 0.431034 0.805195
170 B5V 0.429907 0.759494
171 PR8 0.429907 0.8
172 ADQ 0.428571 0.746835
173 YLB 0.42735 0.771084
174 9K8 0.425926 0.67033
175 1ZZ 0.425926 0.746988
176 FYA 0.425926 0.779221
177 3OD 0.425926 0.769231
178 PPS 0.425743 0.674419
179 MAP 0.423077 0.707317
180 A2P 0.421053 0.727273
181 4YB 0.421053 0.735632
182 9X8 0.420561 0.75
183 ADP BMA 0.420561 0.746835
184 TYR AMP 0.419643 0.794872
185 5SV 0.419048 0.731707
186 3NZ 0.416667 0.824324
187 YLA 0.416667 0.771084
188 8Q2 0.415254 0.688889
189 A3R 0.415094 0.7625
190 B5Y 0.414414 0.75
191 B5M 0.414414 0.75
192 48N 0.413793 0.753086
193 LPA AMP 0.413793 0.768293
194 AYB 0.413223 0.761905
195 ACK 0.413043 0.710526
196 QQY 0.413043 0.696203
197 BIS 0.412844 0.719512
198 JB6 0.412844 0.7625
199 PAP 0.41 0.730769
200 DQV 0.408696 0.75641
201 OVE 0.408602 0.7125
202 AMP DBH 0.40708 0.746835
203 4UV 0.40708 0.75
204 3AD 0.406977 0.852941
205 AF3 ADP 3PG 0.40678 0.743902
206 OMR 0.40678 0.738095
207 LAQ 0.405172 0.768293
208 A A 0.40367 0.74359
209 7C5 0.403509 0.789474
210 7MC 0.403361 0.75
211 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 MED 1 1
2 MET 1 1
3 DBB 0.518519 0.655172
4 ABA 0.518519 0.655172
5 2FM 0.514286 0.666667
6 MF3 0.5 0.647059
7 NVA 0.5 0.758621
8 HSE 0.466667 0.617647
9 DAB 0.466667 0.636364
10 MHO 0.457143 0.717949
11 SME 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 DGL 0.424242 0.625
22 GGL 0.424242 0.625
23 GLU 0.424242 0.625
24 CBH 0.418605 0.685714
25 ORN 0.411765 0.65625
26 FME 0.410256 0.84375
27 AME 0.410256 0.771429
28 LEU 0.40625 0.666667
29 JM6 0.4 0.7
30 CYS 0.4 0.666667
31 DCY 0.4 0.666667
32 C2N 0.4 0.633333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JYD; Ligand: SAH; Similar sites found with APoc: 79
This union binding pocket(no: 1) in the query (biounit: 4jyd.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 3C3N FMN 1.60256
2 5V8E CIT 1.61812
3 2JBM SRT 2.00669
4 6C4A PYR 2.01149
5 5W0N UPU 2.01149
6 1QPR PHT 2.11268
7 1TIQ COA 2.22222
8 1ZLQ EDT 2.29885
9 3NB0 G6P 2.29885
10 2OVW CBI 2.29885
11 4JR7 GNP 2.29885
12 3N2O AG2 2.29885
13 2ZE3 AKG 2.54545
14 5E9G GLV 2.58621
15 3GD8 GOL 2.69058
16 5H4S RAM 2.8169
17 1S5O 152 2.87356
18 5VLQ ANP 2.87356
19 1IGW PYR 3.16092
20 2P7Q GG6 3.16092
21 1AUX AGS 3.21543
22 4MIX UD1 3.27381
23 1O9U ADZ 3.44828
24 5JWP AKG 3.44828
25 1UJP CIT 3.69004
26 2B7N NTM 3.73563
27 1LNM DTX 3.80435
28 2TPS TPS 3.96476
29 5VSM 5AD 4.08805
30 5VSM MET 4.08805
31 1WK9 TSB 4.10959
32 3RFA SAM 4.31034
33 3PGU OLA 4.31034
34 4NJH 2K8 4.34783
35 4NJH SAM 4.34783
36 1Y7P RIP 4.4843
37 2AJH MET 4.59184
38 5WGG SAM 4.88506
39 5TCI MLI 4.88506
40 2ZI8 SDT 4.88506
41 5OSW DIU 5.17241
42 2QLX RM4 5.55556
43 4JGT PYR 5.68562
44 5TH5 7C5 5.70342
45 2Z6I FMN 5.72289
46 3JQQ A2P 6.01266
47 5O6Y 5YA 6.07477
48 6F9G PUT 6.32184
49 3SUT OAN 6.32184
50 2A19 ANP 7.42857
51 4K37 SAM 7.47126
52 4K38 SAM 7.47126
53 4K39 SAM 7.47126
54 3BIB PSF 7.75862
55 4YEE 4CQ 7.77778
56 3UPY FOM 8.04598
57 3KYF 5GP 5GP 8.22511
58 1Q6O LG6 8.33333
59 4CM9 YGL 9.72222
60 4CME KTZ 9.72222
61 5JDI 6JO 9.72222
62 1O5Q PYR 10.4918
63 5UL4 SAM 10.9195
64 5L8N 6RQ 10.9375
65 2F6U CIT 11.9658
66 6HTO 5AD 12.069
67 6HTO MET 12.069
68 3EXS 5RP 13.1222
69 4U0O MTA 13.1757
70 6DZN AE3 14.0845
71 2FB3 MET 15
72 2FB3 5AD 15
73 1OLT SAM 21.5517
74 5EXK 5AD 24.1692
75 5EXK MET 24.1692
76 4WCX SAM 37.931
77 4WCX MET 37.931
78 3T7V SAM 45.6897
79 3T7V MD0 45.6897
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