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 1039 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: 214
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 DSZ 0.65 0.97619
9 LSS 0.65 0.931035
10 TSB 0.646465 0.952381
11 53H 0.646465 0.908046
12 5CA 0.646465 0.97619
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 WSA 0.587719 0.987952
25 P5A 0.584906 0.910112
26 LMS 0.576087 0.939759
27 OOB 0.53271 0.811765
28 DLL 0.522936 0.811765
29 SRA 0.520833 0.802326
30 A 0.510417 0.776471
31 AMP 0.510417 0.776471
32 FA5 0.508772 0.835294
33 SON 0.504951 0.793103
34 AOC 0.5 0.697674
35 CA0 0.5 0.802326
36 5AL 0.5 0.790698
37 FYA 0.495575 0.811765
38 NB8 0.495575 0.827586
39 AHX 0.495495 0.827586
40 5X8 0.495146 0.729412
41 A2D 0.494949 0.821429
42 ABM 0.494949 0.758621
43 SLU 0.492188 0.91954
44 3UK 0.491071 0.802326
45 SRP 0.490741 0.813953
46 AN2 0.490196 0.811765
47 AT4 0.490196 0.813953
48 AMP DBH 0.487179 0.761364
49 B5V 0.486726 0.793103
50 AMO 0.486486 0.835294
51 AGS 0.485714 0.825581
52 SAP 0.485714 0.825581
53 AU1 0.485437 0.802326
54 ADX 0.485437 0.916667
55 A12 0.485149 0.793103
56 BA3 0.485149 0.821429
57 AP2 0.485149 0.793103
58 50T 0.480769 0.770115
59 AP5 0.480392 0.821429
60 ADP 0.480392 0.8
61 B4P 0.480392 0.821429
62 XAH 0.478632 0.78022
63 5CD 0.478261 0.682353
64 XYA 0.477778 0.714286
65 ADN 0.477778 0.714286
66 RAB 0.477778 0.714286
67 8QN 0.477477 0.790698
68 9ZD 0.477477 0.775281
69 9ZA 0.477477 0.775281
70 GAP 0.476636 0.761364
71 3DH 0.474227 0.678161
72 4AD 0.473214 0.825581
73 ADP PO3 0.471698 0.776471
74 M33 0.471154 0.790698
75 TXA 0.469565 0.793103
76 DAL AMP 0.468468 0.770115
77 5N5 0.467391 0.694118
78 ACP 0.466667 0.802326
79 ATP 0.466667 0.8
80 HEJ 0.466667 0.8
81 OAD 0.464912 0.802326
82 VO4 ADP 0.463636 0.770115
83 ADP VO4 0.463636 0.770115
84 ANP 0.462963 0.802326
85 T99 0.462963 0.813953
86 TAT 0.462963 0.813953
87 A4D 0.462366 0.714286
88 5FA 0.462264 0.8
89 AQP 0.462264 0.8
90 APC 0.462264 0.793103
91 AR6 0.462264 0.8
92 APR 0.462264 0.8
93 PRX 0.462264 0.741573
94 9SN 0.461538 0.766667
95 WAQ 0.46087 0.775281
96 LAD 0.46087 0.777778
97 PAJ 0.460177 0.758242
98 DTA 0.458333 0.729412
99 ADV 0.457944 0.793103
100 A5D 0.457944 0.729412
101 AD9 0.457944 0.781609
102 RBY 0.457944 0.793103
103 SA8 0.457944 0.663043
104 B5M 0.457627 0.784091
105 YAP 0.457627 0.825581
106 1ZZ 0.456897 0.723404
107 9K8 0.456897 0.778947
108 ME8 0.456897 0.78022
109 00A 0.45614 0.775281
110 ALF ADP 0.454545 0.725275
111 ADP ALF 0.454545 0.725275
112 7MD 0.454545 0.8
113 SAH 0.453704 0.712644
114 SFG 0.45283 0.697674
115 S7M 0.45045 0.684783
116 ACQ 0.449541 0.802326
117 A A 0.448276 0.77907
118 TYM 0.448 0.835294
119 EP4 0.447917 0.644444
120 6RE 0.445545 0.67033
121 JB6 0.444444 0.816092
122 3OD 0.444444 0.802326
123 PTJ 0.444444 0.747253
124 YLP 0.443548 0.744681
125 M2T 0.443299 0.666667
126 MAP 0.442478 0.784091
127 A22 0.442478 0.811765
128 ATF 0.441441 0.772727
129 MYR AMP 0.440678 0.705263
130 SAI 0.440367 0.685393
131 DND 0.44 0.813953
132 NXX 0.44 0.813953
133 9X8 0.439655 0.804598
134 ADP BMA 0.439655 0.781609
135 DQV 0.439024 0.833333
136 MTA 0.438776 0.678161
137 25A 0.438596 0.8
138 TYR AMP 0.438017 0.804598
139 6YZ 0.4375 0.802326
140 SMM 0.4375 0.680851
141 J7C 0.436893 0.677778
142 A3N 0.436893 0.670455
143 TXE 0.436508 0.795455
144 SAM 0.436364 0.684783
145 PR8 0.435897 0.769231
146 LAQ 0.435484 0.76087
147 A1R 0.434783 0.795455
148 ADQ 0.434783 0.802326
149 ATP A A A 0.433333 0.788235
150 B5Y 0.433333 0.784091
151 YLB 0.433071 0.744681
152 594 0.432836 0.833333
153 GJV 0.432692 0.663043
154 EEM 0.432432 0.648936
155 SXZ 0.432203 0.684783
156 ARG AMP 0.430894 0.734043
157 AR6 AR6 0.430894 0.77907
158 67D 0.430769 0.931035
159 NAX 0.428571 0.808989
160 DSH 0.427184 0.677778
161 A3G 0.427184 0.741176
162 NEC 0.427184 0.655172
163 4UV 0.42623 0.784091
164 5SV 0.426087 0.709677
165 3AM 0.425743 0.744186
166 NAD 0.424242 0.811765
167 AMP NAD 0.424242 0.790698
168 0UM 0.422414 0.655914
169 A3R 0.422414 0.795455
170 7MC 0.421875 0.782609
171 YLC 0.421875 0.76087
172 ZAS 0.421569 0.693182
173 LPA AMP 0.420635 0.741935
174 48N 0.420635 0.786517
175 A3S 0.420561 0.75
176 A7D 0.420561 0.701149
177 BIS 0.420168 0.755556
178 CNA 0.419847 0.835294
179 S4M 0.419048 0.645833
180 590 0.41844 0.84375
181 A3D 0.41791 0.802326
182 6V0 0.417323 0.786517
183 F2R 0.416667 0.763441
184 KB1 0.416667 0.673913
185 25L 0.416667 0.811765
186 TAD 0.416 0.797753
187 IOT 0.415385 0.736842
188 K15 0.415254 0.642105
189 MAO 0.415094 0.709677
190 A3P 0.415094 0.776471
191 AF3 ADP 3PG 0.414062 0.73913
192 OMR 0.414062 0.734043
193 S8M 0.413793 0.727273
194 A3T 0.412844 0.717647
195 AHZ 0.412698 0.723404
196 YLA 0.412214 0.744681
197 7C5 0.41129 0.719101
198 BT5 0.410448 0.755319
199 AYB 0.409091 0.736842
200 BS5 0.409091 0.819149
201 M24 0.408759 0.769231
202 4UU 0.408 0.784091
203 AFH 0.408 0.777778
204 62X 0.40678 0.628866
205 TXD 0.40625 0.795455
206 NAI 0.40625 0.795455
207 EO7 0.40566 0.896552
208 MHZ 0.40367 0.65625
209 COD 0.402985 0.757895
210 NAQ 0.402878 0.766667
211 GEK 0.401709 0.727273
212 F0P 0.4 0.7
213 UPA 0.4 0.795455
214 DZD 0.4 0.797753
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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