Receptor
PDB id Resolution Class Description Source Keywords
5TH5 2.41 Å EC: 4.3.99.3 CRYSTAL STRUCTURE OF QUEE FROM BACILLUS SUBTILIS WITH 6-CARB 5'-DEOXYADENOSYL ESTER BOUND BACILLUS SUBTILIS S-ADENOSYLMETHIONINE RADICAL ENZYME 7-CARBOXY-7-DEAZAGUANINSYNTHASE LYASE
Ref.: 7-CARBOXY-7-DEAZAGUANINE SYNTHASE: A RADICAL S-ADENOSYL-L-METHIONINE ENZYME WITH POLAR TENDENCIE J. AM. CHEM. SOC. V. 139 1912 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MET C:303;
D:303;
A:303;
B:303;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
149.211 C5 H11 N O2 S CSCC[...
7C5 A:302;
B:302;
C:302;
D:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.372 C17 H16 N10 O6 c1c(n...
SF4 B:301;
A:301;
D:301;
C:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TH5 2.41 Å EC: 4.3.99.3 CRYSTAL STRUCTURE OF QUEE FROM BACILLUS SUBTILIS WITH 6-CARB 5'-DEOXYADENOSYL ESTER BOUND BACILLUS SUBTILIS S-ADENOSYLMETHIONINE RADICAL ENZYME 7-CARBOXY-7-DEAZAGUANINSYNTHASE LYASE
Ref.: 7-CARBOXY-7-DEAZAGUANINE SYNTHASE: A RADICAL S-ADENOSYL-L-METHIONINE ENZYME WITH POLAR TENDENCIE J. AM. CHEM. SOC. V. 139 1912 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TH5 - 7C5 C17 H16 N10 O6 c1c(nc2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TH5 - 7C5 C17 H16 N10 O6 c1c(nc2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TH5 - 7C5 C17 H16 N10 O6 c1c(nc2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MET; Similar ligands found: 33
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 B3M 0.472222 0.8125
9 HSE 0.466667 0.617647
10 DAB 0.466667 0.636364
11 SME 0.457143 0.717949
12 MHO 0.457143 0.717949
13 API 0.451613 0.606061
14 HCS 0.451613 0.733333
15 CDT 0.447368 0.756757
16 2MM 0.444444 0.657143
17 NLE 0.441176 0.766667
18 ONL 0.441176 0.71875
19 11C 0.428571 0.606061
20 MSE 0.428571 0.9
21 UN1 0.428571 0.606061
22 GGL 0.424242 0.625
23 DGL 0.424242 0.625
24 GLU 0.424242 0.625
25 CBH 0.418605 0.685714
26 ORN 0.411765 0.65625
27 FME 0.410256 0.84375
28 AME 0.410256 0.771429
29 LEU 0.40625 0.666667
30 C2N 0.4 0.633333
31 DCY 0.4 0.666667
32 JM6 0.4 0.7
33 CYS 0.4 0.666667
Ligand no: 2; Ligand: 7C5; Similar ligands found: 191
No: Ligand ECFP6 Tc MDL keys Tc
1 7C5 1 1
2 SON 0.55 0.833333
3 AOC 0.515152 0.821918
4 9K8 0.495652 0.733333
5 LMS 0.494949 0.72093
6 AMP 0.494949 0.815789
7 A 0.494949 0.815789
8 AD9 0.485981 0.797468
9 CA0 0.485714 0.820513
10 G5A 0.481481 0.7
11 KG4 0.481132 0.820513
12 H1Q 0.481132 0.782051
13 45A 0.480392 0.772152
14 A2D 0.480392 0.818182
15 ABM 0.480392 0.772152
16 AT4 0.47619 0.7875
17 SRA 0.475248 0.775
18 5AL 0.472727 0.831169
19 APC MG 0.472222 0.794872
20 M33 0.471698 0.78481
21 AU1 0.471698 0.797468
22 ADX 0.471698 0.72093
23 BA3 0.471154 0.818182
24 A12 0.471154 0.7875
25 AP2 0.471154 0.7875
26 DAL AMP 0.469027 0.831169
27 TSB 0.469027 0.715909
28 8X1 0.469027 0.677419
29 A5A 0.468468 0.724138
30 B4P 0.466667 0.818182
31 AP5 0.466667 0.818182
32 5AS 0.466667 0.681319
33 ADP 0.466667 0.818182
34 SSA 0.464286 0.7
35 GAP 0.463636 0.820513
36 5CD 0.463158 0.805556
37 AR6 0.462963 0.818182
38 APR 0.462963 0.818182
39 XYA 0.462366 0.819444
40 ADN 0.462366 0.819444
41 RAB 0.462366 0.819444
42 ADP MG 0.462264 0.815789
43 AN2 0.462264 0.807692
44 NSS 0.46087 0.7
45 52H 0.460177 0.7
46 54H 0.460177 0.707865
47 VMS 0.460177 0.707865
48 8LE 0.459459 0.8
49 G3A 0.459016 0.896104
50 AGS 0.458716 0.777778
51 RBY 0.458716 0.7875
52 SAP 0.458716 0.777778
53 ADV 0.458716 0.7875
54 1ZZ 0.457627 0.752941
55 NVA LMS 0.456897 0.677419
56 00A 0.456897 0.8125
57 53H 0.45614 0.7
58 5CA 0.45614 0.7
59 G5P 0.455285 0.896104
60 MYR AMP 0.453782 0.752941
61 HEJ 0.453704 0.818182
62 ACP 0.453704 0.797468
63 50T 0.453704 0.78481
64 ATP 0.453704 0.818182
65 LEU LMS 0.452991 0.677419
66 5N5 0.452632 0.794521
67 OOB 0.452174 0.855263
68 GTA 0.451613 0.8625
69 8LH 0.451327 0.810127
70 SRP 0.451327 0.810127
71 ANP 0.45045 0.797468
72 ACQ 0.45045 0.797468
73 AQP 0.449541 0.818182
74 5FA 0.449541 0.818182
75 PRX 0.449541 0.753086
76 APC 0.449541 0.7875
77 B5V 0.449153 0.857143
78 P5A 0.449153 0.670213
79 WAQ 0.449153 0.790123
80 GSU 0.449153 0.719101
81 LSS 0.448276 0.684783
82 A3R 0.448276 0.746988
83 PAJ 0.448276 0.771084
84 DSZ 0.448276 0.719101
85 A4D 0.447917 0.794521
86 B5Y 0.446281 0.846154
87 ADP PO3 0.445455 0.815789
88 ATP MG 0.445455 0.815789
89 DTA 0.444444 0.786667
90 MAP 0.443478 0.777778
91 8LQ 0.443478 0.810127
92 ATF 0.442478 0.7875
93 A4P 0.44186 0.8
94 3UK 0.440678 0.868421
95 SFG 0.440367 0.797297
96 5SV 0.439655 0.717647
97 OZV 0.439655 0.794872
98 8QN 0.439655 0.831169
99 9ZD 0.439655 0.8125
100 9ZA 0.439655 0.8125
101 6YZ 0.438596 0.797468
102 T99 0.4375 0.7875
103 TAT 0.4375 0.7875
104 KAA 0.436975 0.677419
105 PR8 0.436975 0.761905
106 ZAS 0.436893 0.766234
107 AMO 0.435897 0.810127
108 4AD 0.435897 0.8
109 B5M 0.434426 0.846154
110 EP4 0.434343 0.753247
111 NB8 0.433333 0.780488
112 TXA 0.433333 0.810127
113 SA8 0.432432 0.75
114 AHX 0.432203 0.759036
115 DLL 0.432203 0.855263
116 3DH 0.431373 0.773333
117 YSA 0.430894 0.719101
118 M2T 0.43 0.734177
119 MAO 0.429907 0.697674
120 ADP ALF 0.429825 0.756098
121 ALF ADP 0.429825 0.756098
122 OAD 0.428571 0.820513
123 SAI 0.428571 0.779221
124 4UV 0.427419 0.822785
125 5X8 0.427273 0.810811
126 649 0.426357 0.688172
127 OMR 0.426357 0.744186
128 WSA 0.426357 0.727273
129 9SN 0.42623 0.825
130 ADP VO4 0.426087 0.78481
131 VO4 ADP 0.426087 0.78481
132 MTA 0.425743 0.773333
133 LAQ 0.425197 0.752941
134 LAD 0.425 0.771084
135 A1R 0.423729 0.746988
136 ADQ 0.423729 0.820513
137 YAP 0.422764 0.822785
138 HQG 0.422414 0.831169
139 LPA AMP 0.421875 0.752941
140 PTJ 0.421488 0.802469
141 3OD 0.421488 0.820513
142 BIS 0.421488 0.768293
143 ME8 0.421488 0.752941
144 EEM 0.421053 0.731707
145 4UU 0.420635 0.822785
146 GJV 0.420561 0.818182
147 B1U 0.419355 0.717391
148 6RE 0.419048 0.828947
149 A22 0.418803 0.831169
150 TAD 0.417323 0.75
151 9X8 0.416667 0.777778
152 ADP BMA 0.416667 0.820513
153 TYR AMP 0.416 0.822785
154 25A 0.415254 0.842105
155 A3G 0.415094 0.8
156 G A A A 0.414815 0.896104
157 AHZ 0.414062 0.77381
158 4TC 0.412214 0.780488
159 8PZ 0.41129 0.719101
160 FA5 0.41129 0.833333
161 A3N 0.411215 0.763158
162 J7C 0.411215 0.84
163 KOY 0.410853 0.902778
164 7MD 0.409449 0.752941
165 ARG AMP 0.409449 0.829268
166 AAT 0.408696 0.707317
167 XAH 0.408 0.732558
168 4UW 0.407692 0.792683
169 UP5 0.407692 0.8
170 NAI 0.407692 0.790123
171 S4M 0.407407 0.666667
172 4YB 0.40625 0.741573
173 DQV 0.40625 0.831169
174 MHZ 0.405405 0.659091
175 AMP DBH 0.404762 0.820513
176 TYM 0.40458 0.833333
177 A G 0.404412 0.907895
178 SAH 0.403509 0.789474
179 GEK 0.403361 0.782051
180 NEC 0.401869 0.746667
181 DSH 0.401869 0.725
182 SMM 0.401709 0.72619
183 S7M 0.401709 0.731707
184 A A 0.401639 0.818182
185 UPA 0.401515 0.790123
186 DZD 0.40146 0.771084
187 U A G G 0.40146 0.907895
188 BT5 0.40146 0.747126
189 3AM 0.4 0.779221
190 48N 0.4 0.825
191 SAM 0.4 0.731707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TH5; Ligand: 7C5; 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: 5th5.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5TH5; Ligand: 7C5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5th5.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5TH5; Ligand: MET; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 5th5.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5VSM MET 7.22433
Pocket No.: 4; Query (leader) PDB : 5TH5; Ligand: MET; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5th5.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5TH5; Ligand: MET; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5th5.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5TH5; Ligand: MET; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5th5.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5TH5; Ligand: 7C5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5th5.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5TH5; Ligand: 7C5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5th5.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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