Receptor
PDB id Resolution Class Description Source Keywords
5N82 1.71 Å EC: 5.1.1.11 CRYSTAL STRUCTURE OF AN ENGINEERED TYCA VARIANT IN COMPLEX W BETA-PHE-AMP ANALOG BREVIBACILLUS PARABREVIS NONRIBOSOMAL PEPTIDE SYNTHETASE ADENYLATION DOMAIN LIGASE
Ref.: NONRIBOSOMAL BIOSYNTHESIS OF BACKBONE-MODIFIED PEPT NAT CHEM V. 10 282 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:501;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
8PZ A:503;
Valid;
none;
submit data
493.494 C19 H23 N7 O7 S c1ccc...
BTB A:502;
Invalid;
none;
submit data
209.24 C8 H19 N O5 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N81 1.6 Å EC: 5.1.1.11 CRYSTAL STRUCTURE OF AN ENGINEERED TYCA VARIANT IN COMPLEX W PROPARGYL-BETA-TYR-AMP ANALOG BREVIBACILLUS PARABREVIS NONRIBOSOMAL PEPTIDE SYNTHETASE ADENYLATION DOMAIN LIGASE
Ref.: NONRIBOSOMAL BIOSYNTHESIS OF BACKBONE-MODIFIED PEPT NAT CHEM V. 10 282 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5N81 - 8Q2 C22 H25 N7 O8 S C#CCOc1ccc....
2 5N82 - 8PZ C19 H23 N7 O7 S c1ccc(cc1)....
70% 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 5N81 - 8Q2 C22 H25 N7 O8 S C#CCOc1ccc....
2 5N82 - 8PZ C19 H23 N7 O7 S c1ccc(cc1)....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 4D4G - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4D56 - TYR AMP n/a n/a
3 4D57 - ARG AMP n/a n/a
4 4D4I - ARG C6 H15 N4 O2 C(C[C@@H](....
5 1AMU - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 5N81 - 8Q2 C22 H25 N7 O8 S C#CCOc1ccc....
7 5N82 - 8PZ C19 H23 N7 O7 S c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8PZ; Similar ligands found: 231
No: Ligand ECFP6 Tc MDL keys Tc
1 8PZ 1 1
2 8Q2 0.784314 0.965116
3 G5A 0.706522 0.952941
4 A5A 0.666667 0.940476
5 SSA 0.659794 0.97619
6 54H 0.653061 0.918605
7 VMS 0.653061 0.918605
8 LSS 0.65 0.931035
9 DSZ 0.65 0.97619
10 5CA 0.646465 0.97619
11 53H 0.646465 0.908046
12 TSB 0.646465 0.952381
13 52H 0.636364 0.908046
14 NSS 0.633663 0.97619
15 GSU 0.631068 0.952941
16 KAA 0.631068 0.920455
17 649 0.630631 0.931818
18 4YB 0.623853 0.953488
19 LEU LMS 0.621359 0.920455
20 8X1 0.613861 0.920455
21 NVA LMS 0.61165 0.920455
22 5AS 0.606383 0.886364
23 YSA 0.601852 0.97619
24 B1U 0.601852 0.879121
25 WSA 0.587719 0.987952
26 P5A 0.584906 0.910112
27 LMS 0.576087 0.939759
28 OOB 0.53271 0.811765
29 DLL 0.522936 0.811765
30 SRA 0.520833 0.802326
31 AMP 0.510417 0.776471
32 A 0.510417 0.776471
33 FA5 0.508772 0.835294
34 ADP MG 0.504951 0.776471
35 SON 0.504951 0.793103
36 AOC 0.5 0.697674
37 CA0 0.5 0.802326
38 5AL 0.5 0.790698
39 FYA 0.495575 0.811765
40 NB8 0.495575 0.827586
41 AHX 0.495495 0.827586
42 8LQ 0.495413 0.793103
43 KG4 0.495146 0.802326
44 5X8 0.495146 0.729412
45 A2D 0.494949 0.821429
46 ABM 0.494949 0.758621
47 45A 0.494949 0.758621
48 SLU 0.492188 0.91954
49 3UK 0.491071 0.802326
50 SRP 0.490741 0.813953
51 AN2 0.490196 0.811765
52 AT4 0.490196 0.813953
53 AMP DBH 0.487179 0.761364
54 B5V 0.486726 0.793103
55 AMO 0.486486 0.835294
56 8LE 0.485981 0.764045
57 AGS 0.485714 0.825581
58 SAP 0.485714 0.825581
59 ADX 0.485437 0.916667
60 AU1 0.485437 0.802326
61 A12 0.485149 0.793103
62 BA3 0.485149 0.821429
63 AP2 0.485149 0.793103
64 50T 0.480769 0.770115
65 AP5 0.480392 0.821429
66 B4P 0.480392 0.821429
67 ADP 0.480392 0.8
68 XAH 0.478632 0.78022
69 5CD 0.478261 0.682353
70 ADN 0.477778 0.714286
71 XYA 0.477778 0.714286
72 RAB 0.477778 0.714286
73 9ZD 0.477477 0.775281
74 8QN 0.477477 0.790698
75 9ZA 0.477477 0.775281
76 8LH 0.477064 0.772727
77 GAP 0.476636 0.761364
78 3DH 0.474227 0.678161
79 4AD 0.473214 0.825581
80 ATP MG 0.471698 0.776471
81 ADP PO3 0.471698 0.776471
82 M33 0.471154 0.790698
83 TXA 0.469565 0.793103
84 DAL AMP 0.468468 0.770115
85 5N5 0.467391 0.694118
86 ACP 0.466667 0.802326
87 H1Q 0.466667 0.767442
88 ATP 0.466667 0.8
89 HEJ 0.466667 0.8
90 OAD 0.464912 0.802326
91 ADP VO4 0.463636 0.770115
92 VO4 ADP 0.463636 0.770115
93 T99 0.462963 0.813953
94 TAT 0.462963 0.813953
95 ANP 0.462963 0.802326
96 A4D 0.462366 0.714286
97 APR 0.462264 0.8
98 5FA 0.462264 0.8
99 AQP 0.462264 0.8
100 PRX 0.462264 0.741573
101 APC 0.462264 0.793103
102 AR6 0.462264 0.8
103 9SN 0.461538 0.766667
104 LAD 0.46087 0.777778
105 WAQ 0.46087 0.775281
106 PAJ 0.460177 0.758242
107 DTA 0.458333 0.729412
108 ADV 0.457944 0.793103
109 AD9 0.457944 0.781609
110 APC MG 0.457944 0.758621
111 RBY 0.457944 0.793103
112 A5D 0.457944 0.729412
113 SA8 0.457944 0.663043
114 YAP 0.457627 0.825581
115 B5M 0.457627 0.784091
116 9K8 0.456897 0.778947
117 1ZZ 0.456897 0.723404
118 ME8 0.456897 0.78022
119 00A 0.45614 0.775281
120 7MD 0.454545 0.8
121 ALF ADP 0.454545 0.725275
122 ADP ALF 0.454545 0.725275
123 SAH 0.453704 0.712644
124 SFG 0.45283 0.697674
125 OZV 0.451327 0.8
126 S7M 0.45045 0.684783
127 ACQ 0.449541 0.802326
128 A A 0.448276 0.77907
129 TYM 0.448 0.835294
130 EP4 0.447917 0.644444
131 HQG 0.446429 0.790698
132 6RE 0.445545 0.67033
133 3OD 0.444444 0.802326
134 JB6 0.444444 0.816092
135 PTJ 0.444444 0.747253
136 YLP 0.443548 0.744681
137 KOY 0.443548 0.724138
138 M2T 0.443299 0.666667
139 MAP 0.442478 0.784091
140 A22 0.442478 0.811765
141 ATF 0.441441 0.772727
142 MYR AMP 0.440678 0.705263
143 SAI 0.440367 0.685393
144 NXX 0.44 0.813953
145 DND 0.44 0.813953
146 9X8 0.439655 0.804598
147 ADP BMA 0.439655 0.781609
148 DQV 0.439024 0.833333
149 MTA 0.438776 0.678161
150 25A 0.438596 0.8
151 TYR AMP 0.438017 0.804598
152 6YZ 0.4375 0.802326
153 SMM 0.4375 0.680851
154 A3N 0.436893 0.670455
155 J7C 0.436893 0.677778
156 TXE 0.436508 0.795455
157 SAM 0.436364 0.684783
158 PR8 0.435897 0.769231
159 LAQ 0.435484 0.76087
160 ADQ 0.434783 0.802326
161 A1R 0.434783 0.795455
162 ATP A 0.433333 0.788235
163 ATP A A A 0.433333 0.788235
164 B5Y 0.433333 0.784091
165 YLB 0.433071 0.744681
166 594 0.432836 0.833333
167 GJV 0.432692 0.663043
168 EEM 0.432432 0.648936
169 SXZ 0.432203 0.684783
170 AR6 AR6 0.430894 0.77907
171 ARG AMP 0.430894 0.734043
172 67D 0.430769 0.931035
173 NAX 0.428571 0.808989
174 NEC 0.427184 0.655172
175 A3G 0.427184 0.741176
176 DSH 0.427184 0.677778
177 4UV 0.42623 0.784091
178 5SV 0.426087 0.709677
179 3AM 0.425743 0.744186
180 NAD 0.424242 0.811765
181 AMP NAD 0.424242 0.790698
182 A3R 0.422414 0.795455
183 0UM 0.422414 0.655914
184 YLC 0.421875 0.76087
185 7MC 0.421875 0.782609
186 ZAS 0.421569 0.693182
187 48N 0.420635 0.786517
188 LPA AMP 0.420635 0.741935
189 A3S 0.420561 0.75
190 A7D 0.420561 0.701149
191 BIS 0.420168 0.755556
192 CNA 0.419847 0.835294
193 S4M 0.419048 0.645833
194 590 0.41844 0.84375
195 A3D 0.41791 0.802326
196 6V0 0.417323 0.786517
197 KB1 0.416667 0.673913
198 25L 0.416667 0.811765
199 F2R 0.416667 0.763441
200 TAD 0.416 0.797753
201 IOT 0.415385 0.736842
202 K15 0.415254 0.642105
203 MAO 0.415094 0.709677
204 A3P 0.415094 0.776471
205 OMR 0.414062 0.734043
206 AF3 ADP 3PG 0.414062 0.73913
207 S8M 0.413793 0.727273
208 A3T 0.412844 0.717647
209 AHZ 0.412698 0.723404
210 YLA 0.412214 0.744681
211 J4G 0.411765 0.804598
212 7C5 0.41129 0.719101
213 BT5 0.410448 0.755319
214 BS5 0.409091 0.819149
215 AYB 0.409091 0.736842
216 M24 0.408759 0.769231
217 4UU 0.408 0.784091
218 AFH 0.408 0.777778
219 62X 0.40678 0.628866
220 NAI 0.40625 0.795455
221 TXD 0.40625 0.795455
222 EO7 0.40566 0.896552
223 MHZ 0.40367 0.65625
224 N37 0.403101 0.704545
225 COD 0.402985 0.757895
226 NAQ 0.402878 0.766667
227 GEK 0.401709 0.727273
228 F0P 0.4 0.7
229 DZD 0.4 0.797753
230 N5O 0.4 0.709302
231 UPA 0.4 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N81; Ligand: 8Q2; 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: 5n81.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5N81; Ligand: 8Q2; 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: 5n81.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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