Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:503;
A:502;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
8Q2 A:501;
B:501;
Valid;
Valid;
none;
none;
submit data
547.541 C22 H25 N7 O8 S C#CCO...
BTB B: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: 8Q2; Similar ligands found: 154
No: Ligand ECFP6 Tc MDL keys Tc
1 8Q2 1 1
2 8PZ 0.784314 0.965116
3 G5A 0.637255 0.920455
4 A5A 0.603774 0.908046
5 53H 0.601852 0.877778
6 SSA 0.598131 0.942529
7 52H 0.592593 0.877778
8 54H 0.592593 0.88764
9 VMS 0.592593 0.88764
10 DSZ 0.590909 0.942529
11 LSS 0.590909 0.9
12 5CA 0.587156 0.942529
13 TSB 0.587156 0.91954
14 649 0.578512 0.922222
15 YSA 0.577586 0.965116
16 NSS 0.576577 0.942529
17 KAA 0.575221 0.89011
18 GSU 0.575221 0.920455
19 8X1 0.572727 0.89011
20 LEU LMS 0.566372 0.89011
21 4YB 0.558333 0.921348
22 NVA LMS 0.557522 0.89011
23 5AS 0.548077 0.857143
24 P5A 0.547826 0.880435
25 LMS 0.519608 0.906977
26 WSA 0.515873 0.953488
27 AOC 0.509615 0.712644
28 SLU 0.488889 0.910112
29 SRA 0.485714 0.775281
30 5X8 0.464286 0.704545
31 AMP 0.462264 0.75
32 A 0.462264 0.75
33 SON 0.459459 0.766667
34 5AL 0.456897 0.764045
35 SAP 0.45614 0.797753
36 AGS 0.45614 0.797753
37 CA0 0.455357 0.775281
38 NB8 0.455285 0.8
39 BA3 0.454545 0.793103
40 AHX 0.454545 0.8
41 AP5 0.45045 0.793103
42 B4P 0.45045 0.793103
43 OOB 0.45 0.784091
44 ABM 0.449541 0.733333
45 A2D 0.449541 0.793103
46 A3N 0.449541 0.685393
47 SRP 0.449153 0.786517
48 AT4 0.446429 0.786517
49 AN2 0.446429 0.784091
50 AMO 0.446281 0.806818
51 00A 0.442623 0.75
52 AU1 0.442478 0.775281
53 ADX 0.442478 0.885057
54 A12 0.441441 0.766667
55 AP2 0.441441 0.766667
56 XAH 0.440945 0.755319
57 50T 0.438596 0.744444
58 HEJ 0.438596 0.772727
59 ATP 0.438596 0.772727
60 8QN 0.438017 0.764045
61 9ZD 0.438017 0.75
62 9ZA 0.438017 0.75
63 ADP 0.4375 0.772727
64 AMP DBH 0.4375 0.755556
65 GAP 0.435897 0.736264
66 B5V 0.435484 0.786517
67 5FA 0.434783 0.772727
68 AQP 0.434783 0.772727
69 4AD 0.434426 0.797753
70 YLA 0.433824 0.757895
71 YAP 0.433071 0.818182
72 TXA 0.432 0.766667
73 5CD 0.431373 0.659091
74 DLL 0.430894 0.784091
75 XYA 0.43 0.689655
76 ADN 0.43 0.689655
77 RAB 0.43 0.689655
78 3DH 0.429907 0.655556
79 M33 0.429825 0.764045
80 DAL AMP 0.429752 0.744444
81 DTA 0.428571 0.704545
82 3UK 0.427419 0.775281
83 SFG 0.426087 0.674157
84 ACP 0.426087 0.775281
85 9SN 0.425197 0.741935
86 S7M 0.425 0.663158
87 WAQ 0.424 0.75
88 LAD 0.424 0.752688
89 T99 0.423729 0.786517
90 TAT 0.423729 0.786517
91 ANP 0.423729 0.775281
92 PAJ 0.422764 0.734043
93 AR6 0.422414 0.772727
94 APR 0.422414 0.772727
95 PRX 0.422414 0.717391
96 APC 0.422414 0.766667
97 FA5 0.421875 0.806818
98 5N5 0.421569 0.670455
99 9K8 0.420635 0.755102
100 ME8 0.420635 0.755319
101 1ZZ 0.420635 0.701031
102 7MD 0.419847 0.774194
103 AD9 0.418803 0.755556
104 ADV 0.418803 0.766667
105 SA8 0.418803 0.642105
106 ADP PO3 0.418803 0.75
107 RBY 0.418803 0.766667
108 A4D 0.417476 0.689655
109 OAD 0.416 0.775281
110 TYR AMP 0.415385 0.797753
111 SAH 0.415254 0.688889
112 M2T 0.415094 0.645161
113 VO4 ADP 0.413223 0.744444
114 ADP VO4 0.413223 0.744444
115 SMM 0.413223 0.659794
116 A A 0.412698 0.752809
117 ACQ 0.411765 0.775281
118 SAM 0.411765 0.663158
119 ADQ 0.41129 0.775281
120 MTA 0.411215 0.655556
121 B5M 0.410853 0.777778
122 YLP 0.410448 0.721649
123 JB6 0.409449 0.788889
124 PTJ 0.409449 0.723404
125 FYA 0.409449 0.784091
126 DND 0.407407 0.786517
127 NXX 0.407407 0.786517
128 MAP 0.406504 0.758242
129 A22 0.406504 0.784091
130 MYR AMP 0.40625 0.683673
131 DQV 0.406015 0.804598
132 EP4 0.40566 0.623656
133 6RE 0.405405 0.648936
134 ADP ALF 0.404959 0.702128
135 ATF 0.404959 0.747253
136 ALF ADP 0.404959 0.702128
137 ADP BMA 0.404762 0.755556
138 9X8 0.404762 0.777778
139 AF3 ADP 3PG 0.404412 0.715789
140 SAI 0.403361 0.663043
141 25A 0.403226 0.772727
142 5SV 0.403226 0.6875
143 LAQ 0.402985 0.736842
144 AHZ 0.402985 0.701031
145 594 0.402778 0.808081
146 6YZ 0.401639 0.775281
147 PR8 0.401575 0.744681
148 7MC 0.40146 0.757895
149 YLB 0.40146 0.721649
150 A1R 0.4 0.769231
151 0UM 0.4 0.635417
152 B5Y 0.4 0.777778
153 67D 0.4 0.9
154 48N 0.4 0.76087
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
APoc FAQ
Feedback