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Receptor
PDB id Resolution Class Description Source Keywords
4K37 1.62 Å EC: 1.8.98.- NATIVE ANSMECPE WITH BOUND ADOMET CLOSTRIDIUM PERFRINGENS ADOMET RADICAL FOLD OXIDOREDUCTASE
Ref.: X-RAY STRUCTURE OF AN ADOMET RADICAL ACTIVASE REVEA ANAEROBIC SOLUTION FOR FORMYLGLYCINE POSTTRANSLATIO MODIFICATION. PROC.NATL.ACAD.SCI.USA V. 110 8519 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:508;
A:511;
B:511;
B:507;
B:505;
A:507;
A:509;
A:510;
B:510;
A:508;
B:506;
A:506;
B:509;
A:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SF4 B:501;
A:503;
A:502;
A:501;
B:502;
B:503;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
CL B:512;
A:513;
B:513;
A:512;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
SAM A:504;
B:504;
Valid;
Valid;
none;
none;
submit data
398.437 C15 H22 N6 O5 S C[S@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K37 1.62 Å EC: 1.8.98.- NATIVE ANSMECPE WITH BOUND ADOMET CLOSTRIDIUM PERFRINGENS ADOMET RADICAL FOLD OXIDOREDUCTASE
Ref.: X-RAY STRUCTURE OF AN ADOMET RADICAL ACTIVASE REVEA ANAEROBIC SOLUTION FOR FORMYLGLYCINE POSTTRANSLATIO MODIFICATION. PROC.NATL.ACAD.SCI.USA V. 110 8519 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4K37 - SAM C15 H22 N6 O5 S C[S@@+](CC....
2 4K36 - SAM C15 H22 N6 O5 S C[S@@+](CC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4K37 - SAM C15 H22 N6 O5 S C[S@@+](CC....
2 4K36 - SAM C15 H22 N6 O5 S C[S@@+](CC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4K37 - SAM C15 H22 N6 O5 S C[S@@+](CC....
2 4K36 - SAM C15 H22 N6 O5 S C[S@@+](CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAM; Similar ligands found: 202
No: Ligand ECFP6 Tc MDL keys Tc
1 SAM 1 1
2 SMM 0.792683 0.96
3 S4M 0.6875 0.909091
4 S7M 0.670455 0.945946
5 M2T 0.636364 0.878378
6 GEK 0.612903 0.931507
7 SAI 0.571429 0.878378
8 ADN 0.565789 0.773333
9 RAB 0.565789 0.773333
10 XYA 0.565789 0.773333
11 5CD 0.564103 0.783784
12 EP4 0.5625 0.826667
13 SA8 0.56044 0.945205
14 SFG 0.555556 0.875
15 5X8 0.555556 0.888889
16 5N5 0.551282 0.773333
17 A4D 0.544304 0.797297
18 EEM 0.542553 0.945946
19 SAH 0.537634 0.916667
20 DTA 0.536585 0.789474
21 62X 0.535354 0.884615
22 MTA 0.53012 0.875
23 3DH 0.517647 0.849315
24 5AL 0.510417 0.743902
25 54H 0.510204 0.673913
26 VMS 0.510204 0.673913
27 0UM 0.51 0.857143
28 AMP 0.505747 0.707317
29 LMS 0.505747 0.666667
30 A 0.505747 0.707317
31 ABM 0.505618 0.753086
32 A5A 0.505155 0.688889
33 SON 0.5 0.746988
34 SSA 0.5 0.684783
35 6RE 0.5 0.78481
36 K15 0.5 0.883117
37 5AD 0.5 0.75
38 SRP 0.5 0.746988
39 LSS 0.49505 0.706522
40 CA0 0.494624 0.714286
41 A12 0.494505 0.705882
42 AP2 0.494505 0.705882
43 ME8 0.490385 0.841463
44 TSB 0.49 0.681319
45 53H 0.49 0.666667
46 DAL AMP 0.49 0.765432
47 5CA 0.49 0.684783
48 ACP 0.489362 0.694118
49 ADP 0.48913 0.690476
50 5AS 0.48913 0.648936
51 J7C 0.488889 0.772152
52 A2D 0.488889 0.690476
53 ZAS 0.488636 0.769231
54 9ZD 0.485149 0.729412
55 9ZA 0.485149 0.729412
56 8QN 0.485149 0.743902
57 GAP 0.484536 0.73494
58 AN2 0.483871 0.682353
59 A3S 0.483871 0.813333
60 A7D 0.483871 0.851351
61 GJV 0.483516 0.775
62 SRA 0.483146 0.694118
63 LAD 0.480769 0.752941
64 KAA 0.480769 0.698925
65 GSU 0.480769 0.722222
66 AMO 0.480392 0.746988
67 DSZ 0.480392 0.703297
68 52H 0.48 0.666667
69 M33 0.478723 0.722892
70 BA3 0.478261 0.690476
71 MAO 0.478261 0.82716
72 NEC 0.477778 0.75
73 AOC 0.477778 0.776316
74 DSH 0.477778 0.842105
75 SXZ 0.47619 0.894737
76 AHX 0.475728 0.701149
77 NVA LMS 0.475728 0.736264
78 Y3J 0.47561 0.706667
79 G5A 0.474227 0.684783
80 A3T 0.473684 0.8
81 B4P 0.473118 0.690476
82 AP5 0.473118 0.690476
83 A3N 0.472527 0.766234
84 KB1 0.471698 0.833333
85 PRX 0.46875 0.73494
86 APC 0.46875 0.705882
87 AT4 0.468085 0.686047
88 PAJ 0.466019 0.712644
89 4AD 0.466019 0.759036
90 RBY 0.463918 0.72619
91 ADP PO3 0.463918 0.728395
92 ADV 0.463918 0.72619
93 ADX 0.463158 0.666667
94 MHZ 0.463158 0.82716
95 AU1 0.463158 0.674419
96 YAP 0.462963 0.738095
97 TXA 0.462264 0.72619
98 NB8 0.462264 0.72093
99 A3G 0.461538 0.802632
100 VRT 0.459184 0.842105
101 XAH 0.458716 0.715909
102 YSA 0.458716 0.684783
103 HEJ 0.458333 0.690476
104 50T 0.458333 0.682353
105 ATP 0.458333 0.690476
106 LEU LMS 0.457143 0.717391
107 7D7 0.45679 0.723684
108 KH3 0.455357 0.871795
109 ACQ 0.454545 0.694118
110 AR6 0.453608 0.710843
111 APR 0.453608 0.710843
112 AQP 0.453608 0.690476
113 5FA 0.453608 0.690476
114 NSS 0.451923 0.703297
115 FA5 0.449541 0.746988
116 A5D 0.44898 0.789474
117 AD9 0.44898 0.674419
118 AGS 0.44898 0.678161
119 SAP 0.44898 0.678161
120 PTJ 0.448598 0.72093
121 YLB 0.448276 0.758621
122 YLP 0.447368 0.738636
123 8X1 0.446602 0.680851
124 D3Y 0.446602 0.792208
125 ADP ALF 0.445545 0.678161
126 ALF ADP 0.445545 0.678161
127 3AM 0.444444 0.674699
128 MYR AMP 0.444444 0.776471
129 OAD 0.443396 0.73494
130 2VA 0.443299 0.779221
131 S8M 0.442308 0.831169
132 OOB 0.442308 0.722892
133 TYR AMP 0.441441 0.759036
134 6YZ 0.441176 0.694118
135 ADP VO4 0.441176 0.702381
136 VO4 ADP 0.441176 0.702381
137 T99 0.44 0.686047
138 TAT 0.44 0.686047
139 ANP 0.44 0.674419
140 WAQ 0.439252 0.75
141 B5Y 0.436364 0.717647
142 8PZ 0.436364 0.684783
143 F0P 0.435897 0.844156
144 YLC 0.435897 0.755814
145 AAT 0.435644 0.797468
146 1ZZ 0.435185 0.755814
147 9K8 0.435185 0.663158
148 3OD 0.435185 0.73494
149 NVA 2AD 0.434343 0.855263
150 00A 0.433962 0.689655
151 DLL 0.433962 0.722892
152 ARG AMP 0.433628 0.727273
153 7MD 0.433628 0.715909
154 ATF 0.431373 0.666667
155 SO8 0.43 0.792208
156 3UK 0.429907 0.714286
157 A6D 0.429907 0.72619
158 9X8 0.429907 0.717647
159 F2R 0.429752 0.7
160 5SV 0.428571 0.741176
161 AMP DBH 0.428571 0.714286
162 TYM 0.42735 0.746988
163 WSA 0.42735 0.692308
164 9SN 0.427273 0.681818
165 AHZ 0.426087 0.755814
166 P5A 0.425926 0.691489
167 B5V 0.425926 0.705882
168 PR8 0.425926 0.744186
169 A A 0.425926 0.710843
170 3NZ 0.425926 0.807692
171 A1R 0.424528 0.709302
172 2A5 0.424242 0.674419
173 7MC 0.423729 0.719101
174 B5M 0.423423 0.717647
175 7D5 0.422222 0.658824
176 JB6 0.422018 0.709302
177 FYA 0.422018 0.722892
178 AYB 0.421488 0.75
179 A22 0.419048 0.682353
180 MAP 0.419048 0.659091
181 2AM 0.417582 0.666667
182 TAD 0.417391 0.712644
183 A3P 0.416667 0.686747
184 ADP BMA 0.416667 0.714286
185 25A 0.415094 0.690476
186 YLA 0.413223 0.719101
187 8Q2 0.411765 0.663158
188 A3R 0.411215 0.709302
189 ADQ 0.411215 0.694118
190 48N 0.410256 0.72093
191 0XU 0.41 0.824324
192 GA7 0.408696 0.72619
193 7D3 0.40625 0.643678
194 PAP 0.405941 0.678571
195 DQV 0.405172 0.702381
196 OVE 0.404255 0.662791
197 4UV 0.403509 0.697674
198 AF3 ADP 3PG 0.403361 0.712644
199 3AD 0.402299 0.783784
200 CMP 0.402062 0.691358
201 2BA 0.402062 0.682927
202 7C5 0.4 0.731707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K37; Ligand: SAM; Similar sites found with APoc: 153
This union binding pocket(no: 1) in the query (biounit: 4k37.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
2 3COW 52H None
3 3G5N PB2 1.08108
4 4X7Q 3YR 1.28205
5 1NJJ GET 1.35135
6 4LH7 1X8 1.54799
7 3LAD FAD 1.62162
8 4ITU NAI 1.85874
9 4ITU 1HS 1.85874
10 2QX0 PH2 1.88679
11 1D6H COA 1.89189
12 3FXU TSU 1.96721
13 1ZZ7 S0H 2.0202
14 4GID 0GH 2.16216
15 1Q19 SSC 2.16216
16 4XH0 ADP 2.16216
17 4WB7 ATP 2.16216
18 5BVE 4VG 2.21607
19 5HVJ ANP 2.22222
20 4RDL FUC GAL NDG FUC 2.27273
21 1O9U ADZ 2.28571
22 5ZCT ANP 2.28758
23 2GU8 796 2.37389
24 4Z87 5GP 2.43243
25 5LXB 7A9 2.47934
26 4EN4 GT0 2.5641
27 4EN4 ATP 2.5641
28 4EN4 GT1 2.5641
29 3HAV ATP 2.67559
30 4FHD 0TT 2.7027
31 4FHD EEM 2.7027
32 3V4S ADP 2.7027
33 4IZY 1J2 2.71003
34 5A5W GUO 2.7668
35 1KEW NAD 2.77008
36 1KEW TYD 2.77008
37 2PT9 2MH 2.80374
38 2YAK OSV 2.80702
39 2Q7D ANP 2.89017
40 4QM9 CYS 2.89017
41 2GQR ADP 2.95359
42 2X1L MET 2.97297
43 4LY9 1YY 2.97297
44 4ARU TLA 2.97297
45 3N75 G4P 2.97297
46 3K5I ADP 2.97297
47 1JG3 ADN 2.97872
48 4CC6 L5Y 3.14465
49 2FLI DX5 3.18182
50 4S28 SAH 3.24324
51 4S28 AIR 3.24324
52 3EPO MP5 3.24324
53 3KAL ADP 3.24324
54 3LOO B4P 3.28767
55 1GU3 BGC BGC BGC BGC BGC 3.3557
56 6HTO 5AD 3.51351
57 6HTO MET 3.51351
58 4XZ3 ACP 3.51351
59 3VSV XYS 3.51351
60 1KTG AMP 3.62319
61 3RFA SAM 3.78378
62 5OES ADP 3.78378
63 3BRN SRO 3.82166
64 1JPA ANP 3.84615
65 4N70 2HX 3.96341
66 3AKK ADP 4
67 1PHK ATP 4.02685
68 1KJ8 GAR 4.05405
69 1KJ8 ATP 4.05405
70 3DLS ADP 4.1791
71 3FSY SCA 4.21687
72 3VPD ANP 4.27046
73 4PZ6 GMP 4.32432
74 5UPK ANP 4.32432
75 2IF8 ADP 4.40771
76 5EW9 5VC 4.42804
77 1GSA ADP 4.43038
78 4QMN DB8 4.51613
79 1IR3 ANP 4.57516
80 1JBU BEN 4.7619
81 1X1Z BMP 4.7619
82 2O07 MTA 4.93421
83 2O07 SPD 4.93421
84 2ET1 GLV 4.97512
85 4NFE BEN 5.06329
86 4WHZ 3NL 5.13514
87 1M0W ANP 5.13514
88 3TTI KBI 5.13514
89 2ZUX RAM 5.13514
90 5X8I SQZ 5.20231
91 2XOC ADP 5.36398
92 6FL8 ADP 5.40541
93 6FL8 TIY 5.40541
94 1MID LAP 5.49451
95 5DRB 5FJ 5.49828
96 3CF6 SP1 5.67568
97 5UL4 SAM 5.67568
98 1K3A ACP 5.68562
99 6E8I PTR 5.91716
100 2WU6 DKI 6.21622
101 4WOE 3S5 6.21622
102 4WCX SAM 6.48649
103 5OC1 FAD 6.48649
104 3PN1 IVH 6.60377
105 5LY1 PPI 6.75676
106 2ZXI FAD 6.75676
107 2XK9 XK9 6.8323
108 3LQV ADE 6.95652
109 2RIF AMP 7.0922
110 1JQ3 AAT 7.09459
111 5J6Y BGC 7.44681
112 5J6Y GLC 7.44681
113 4JYD SAH 7.47126
114 6GWR FEW 7.61905
115 1RV0 NDG 7.62195
116 2UUU PL3 7.83784
117 2UUU FAD 7.83784
118 2Y88 2ER 8.19672
119 3VPC ADP 8.86525
120 3VPB ADP 8.86525
121 5A89 FMN 8.97436
122 5A89 ADP 8.97436
123 2GOO NDG 9.16031
124 5YSI NCA 9.21053
125 5IM3 DTP 9.45946
126 4C5N ACP 9.78261
127 1OLT SAM 10
128 2O0J ADP 10
129 1UPR 4IP 10.5691
130 4NJH SAM 10.8696
131 4NJH 2K8 10.8696
132 4ICS TRP GLY 11.0811
133 5DZT AMP 11.3514
134 5EXK 5AD 12.3867
135 2HGS ADP 12.4324
136 2QK4 ATP 13.2432
137 3RT4 LP5 13.4503
138 4IPH 1FJ 13.8211
139 5HWV MBN 13.8462
140 3OVR 5SP 14.4737
141 5K2M ADP 15.0943
142 3T7V SAM 15.4286
143 5TH5 MET 17.1103
144 5TH5 7C5 17.1103
145 4M7T SAM 17.7778
146 5KK4 44E 20.8333
147 5VSM MET 25.4717
148 5VSM 5AD 25.4717
149 3C8F MT2 33.4694
150 2FB3 5AD 36.1765
151 2FB3 GTP 36.1765
152 2FB3 MET 36.1765
153 5WGG SAM 39.4595
Pocket No.: 2; Query (leader) PDB : 4K37; Ligand: SAM; Similar sites found with APoc: 33
This union binding pocket(no: 2) in the query (biounit: 4k37.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4Q5M ROC 1.97044
2 3VZS NAP 2.33463
3 5XVG 8FX 2.38908
4 2V58 LZJ 2.43243
5 3FSM 2NC 2.95567
6 5X8G S0N 2.97297
7 2CSN CKI 3.0303
8 4H4D 10E 3.09598
9 2F67 12B 3.10559
10 2F62 12M 3.10559
11 2WQN ADP 3.22581
12 6FP4 FAD 3.24324
13 5MW8 ATP 3.51351
14 4K90 MLA 3.72093
15 5DBX ANP 4.26829
16 4NZN ANP 4.54545
17 4NZN 2OU 4.54545
18 2RGJ FAD 4.59459
19 3I9U DTU 4.94297
20 2IO8 ADP 5.13514
21 5DEQ ARA 5.26316
22 1Y7P RIP 6.27803
23 1S68 AMP 6.4257
24 4LRJ ANP 6.50888
25 5LVP ATP 6.75241
26 5LY2 OGA 6.75676
27 3ALN ANP 7.33945
28 3M2W L8I 8.02676
29 1XF1 CIT 8.10811
30 3LXN MI1 8.1761
31 1BZL FAD 8.64865
32 5UWA 8ND 11.33
33 3UVD MB3 13.7097
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