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 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: 8Q2; Similar ligands found: 167
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 54H 0.592593 0.88764
8 52H 0.592593 0.877778
9 VMS 0.592593 0.88764
10 LSS 0.590909 0.9
11 DSZ 0.590909 0.942529
12 TSB 0.587156 0.91954
13 5CA 0.587156 0.942529
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 B1U 0.525 0.851064
26 LMS 0.519608 0.906977
27 WSA 0.515873 0.953488
28 AOC 0.509615 0.712644
29 SLU 0.488889 0.910112
30 SRA 0.485714 0.775281
31 5X8 0.464286 0.704545
32 A 0.462264 0.75
33 AMP 0.462264 0.75
34 SON 0.459459 0.766667
35 5AL 0.456897 0.764045
36 AGS 0.45614 0.797753
37 SAP 0.45614 0.797753
38 CA0 0.455357 0.775281
39 NB8 0.455285 0.8
40 BA3 0.454545 0.793103
41 AHX 0.454545 0.8
42 8LQ 0.453782 0.766667
43 KG4 0.451327 0.775281
44 B4P 0.45045 0.793103
45 AP5 0.45045 0.793103
46 OOB 0.45 0.784091
47 45A 0.449541 0.733333
48 ABM 0.449541 0.733333
49 A2D 0.449541 0.793103
50 A3N 0.449541 0.685393
51 SRP 0.449153 0.786517
52 AN2 0.446429 0.784091
53 ADP MG 0.446429 0.75
54 AT4 0.446429 0.786517
55 AMO 0.446281 0.806818
56 00A 0.442623 0.75
57 AU1 0.442478 0.775281
58 ADX 0.442478 0.885057
59 A12 0.441441 0.766667
60 AP2 0.441441 0.766667
61 XAH 0.440945 0.755319
62 50T 0.438596 0.744444
63 ATP 0.438596 0.772727
64 HEJ 0.438596 0.772727
65 8QN 0.438017 0.764045
66 9ZD 0.438017 0.75
67 9ZA 0.438017 0.75
68 ADP 0.4375 0.772727
69 AMP DBH 0.4375 0.755556
70 8LH 0.436975 0.747253
71 GAP 0.435897 0.736264
72 B5V 0.435484 0.786517
73 5FA 0.434783 0.772727
74 AQP 0.434783 0.772727
75 4AD 0.434426 0.797753
76 YLA 0.433824 0.757895
77 YAP 0.433071 0.818182
78 8LE 0.432203 0.73913
79 TXA 0.432 0.766667
80 5CD 0.431373 0.659091
81 APC MG 0.431034 0.733333
82 DLL 0.430894 0.784091
83 RAB 0.43 0.689655
84 XYA 0.43 0.689655
85 ADN 0.43 0.689655
86 3DH 0.429907 0.655556
87 M33 0.429825 0.764045
88 DAL AMP 0.429752 0.744444
89 DTA 0.428571 0.704545
90 3UK 0.427419 0.775281
91 H1Q 0.426087 0.741573
92 SFG 0.426087 0.674157
93 ACP 0.426087 0.775281
94 9SN 0.425197 0.741935
95 S7M 0.425 0.663158
96 WAQ 0.424 0.75
97 LAD 0.424 0.752688
98 TAT 0.423729 0.786517
99 T99 0.423729 0.786517
100 ANP 0.423729 0.775281
101 PAJ 0.422764 0.734043
102 AR6 0.422414 0.772727
103 APR 0.422414 0.772727
104 PRX 0.422414 0.717391
105 APC 0.422414 0.766667
106 FA5 0.421875 0.806818
107 5N5 0.421569 0.670455
108 HQG 0.421488 0.764045
109 KOY 0.421053 0.719101
110 1ZZ 0.420635 0.701031
111 9K8 0.420635 0.755102
112 ME8 0.420635 0.755319
113 7MD 0.419847 0.774194
114 AD9 0.418803 0.755556
115 RBY 0.418803 0.766667
116 ADP PO3 0.418803 0.75
117 SA8 0.418803 0.642105
118 ATP MG 0.418803 0.75
119 ADV 0.418803 0.766667
120 A4D 0.417476 0.689655
121 OAD 0.416 0.775281
122 TYR AMP 0.415385 0.797753
123 SAH 0.415254 0.688889
124 M2T 0.415094 0.645161
125 ADP VO4 0.413223 0.744444
126 VO4 ADP 0.413223 0.744444
127 SMM 0.413223 0.659794
128 A A 0.412698 0.752809
129 SAM 0.411765 0.663158
130 ACQ 0.411765 0.775281
131 ADQ 0.41129 0.775281
132 MTA 0.411215 0.655556
133 B5M 0.410853 0.777778
134 YLP 0.410448 0.721649
135 PTJ 0.409449 0.723404
136 JB6 0.409449 0.788889
137 FYA 0.409449 0.784091
138 DND 0.407407 0.786517
139 NXX 0.407407 0.786517
140 A22 0.406504 0.784091
141 MAP 0.406504 0.758242
142 MYR AMP 0.40625 0.683673
143 DQV 0.406015 0.804598
144 EP4 0.40566 0.623656
145 6RE 0.405405 0.648936
146 ADP ALF 0.404959 0.702128
147 ALF ADP 0.404959 0.702128
148 ATF 0.404959 0.747253
149 ADP BMA 0.404762 0.755556
150 9X8 0.404762 0.777778
151 AF3 ADP 3PG 0.404412 0.715789
152 SAI 0.403361 0.663043
153 25A 0.403226 0.772727
154 OZV 0.403226 0.772727
155 5SV 0.403226 0.6875
156 AHZ 0.402985 0.701031
157 LAQ 0.402985 0.736842
158 594 0.402778 0.808081
159 6YZ 0.401639 0.775281
160 PR8 0.401575 0.744681
161 7MC 0.40146 0.757895
162 YLB 0.40146 0.721649
163 B5Y 0.4 0.777778
164 0UM 0.4 0.635417
165 A1R 0.4 0.769231
166 48N 0.4 0.76087
167 67D 0.4 0.9
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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