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 1144 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 (2D)
Ligand no: 1; Ligand: 8Q2; Similar ligands found: 170
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 VMS 0.592593 0.88764
8 54H 0.592593 0.88764
9 52H 0.592593 0.877778
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 GSU 0.575221 0.920455
18 KAA 0.575221 0.89011
19 8X1 0.572727 0.89011
20 4YB 0.558333 0.921348
21 NVA LMS 0.557522 0.89011
22 5AS 0.548077 0.857143
23 P5A 0.547826 0.880435
24 B1U 0.525 0.851064
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 QA7 0.466102 0.73913
31 5X8 0.464286 0.704545
32 LEU LMS 0.46281 0.827957
33 AMP 0.462264 0.75
34 A 0.462264 0.75
35 SON 0.459459 0.766667
36 AMP MG 0.457944 0.738636
37 5AL 0.456897 0.764045
38 AGS 0.45614 0.797753
39 CA0 0.455357 0.775281
40 NB8 0.455285 0.8
41 BA3 0.454545 0.793103
42 AHX 0.454545 0.8
43 8LQ 0.453782 0.766667
44 KG4 0.451327 0.775281
45 B4P 0.45045 0.793103
46 AP5 0.45045 0.793103
47 OOB 0.45 0.784091
48 ABM 0.449541 0.733333
49 A3N 0.449541 0.685393
50 45A 0.449541 0.733333
51 A2D 0.449541 0.793103
52 SRP 0.449153 0.786517
53 ADP MG 0.446429 0.75
54 ADP BEF 0.446429 0.75
55 AN2 0.446429 0.784091
56 AT4 0.446429 0.786517
57 AMO 0.446281 0.806818
58 V2G 0.444444 0.76087
59 00A 0.442623 0.75
60 AU1 0.442478 0.775281
61 ADX 0.442478 0.885057
62 AP2 0.441441 0.766667
63 A12 0.441441 0.766667
64 XAH 0.440945 0.755319
65 ATP 0.438596 0.772727
66 HEJ 0.438596 0.772727
67 50T 0.438596 0.744444
68 9ZA 0.438017 0.75
69 8QN 0.438017 0.764045
70 9ZD 0.438017 0.75
71 AMP DBH 0.4375 0.755556
72 ADP 0.4375 0.772727
73 8LH 0.436975 0.747253
74 GAP 0.435897 0.736264
75 B5V 0.435484 0.786517
76 AQP 0.434783 0.772727
77 5FA 0.434783 0.772727
78 4AD 0.434426 0.797753
79 YLA 0.433824 0.757895
80 8LE 0.432203 0.73913
81 TXA 0.432 0.766667
82 5CD 0.431373 0.659091
83 APC MG 0.431034 0.733333
84 DLL 0.430894 0.784091
85 XYA 0.43 0.689655
86 ADN 0.43 0.689655
87 RAB 0.43 0.689655
88 3DH 0.429907 0.655556
89 M33 0.429825 0.764045
90 DAL AMP 0.429752 0.744444
91 DTA 0.428571 0.704545
92 VO4 ADP 0.428571 0.736264
93 3UK 0.427419 0.775281
94 QXP 0.42623 0.844444
95 ACP 0.426087 0.775281
96 H1Q 0.426087 0.741573
97 SFG 0.426087 0.674157
98 9SN 0.425197 0.741935
99 S7M 0.425 0.663158
100 LAD 0.424 0.752688
101 R2V 0.424 0.865169
102 WAQ 0.424 0.75
103 TAT 0.423729 0.786517
104 T99 0.423729 0.786517
105 ANP 0.423729 0.775281
106 PAJ 0.422764 0.734043
107 PRX 0.422414 0.717391
108 APR 0.422414 0.772727
109 APC 0.422414 0.766667
110 AR6 0.422414 0.772727
111 FA5 0.421875 0.806818
112 5N5 0.421569 0.670455
113 HQG 0.421488 0.764045
114 KOY 0.421053 0.719101
115 ME8 0.420635 0.755319
116 9K8 0.420635 0.755102
117 1ZZ 0.420635 0.701031
118 7MD 0.419847 0.774194
119 ADV 0.418803 0.766667
120 ATP MG 0.418803 0.75
121 RBY 0.418803 0.766667
122 AD9 0.418803 0.755556
123 ADP PO3 0.418803 0.75
124 SA8 0.418803 0.642105
125 A4D 0.417476 0.689655
126 ANP MG 0.416667 0.764045
127 OAD 0.416 0.775281
128 QXG 0.416 0.855556
129 SAH 0.415254 0.688889
130 BEF ADP 0.415254 0.733333
131 M2T 0.415094 0.645161
132 V47 0.413223 0.681818
133 SMM 0.413223 0.659794
134 ACQ 0.411765 0.775281
135 SAM 0.411765 0.663158
136 ADQ 0.41129 0.775281
137 MTA 0.411215 0.655556
138 B5M 0.410853 0.777778
139 YLP 0.410448 0.721649
140 FYA 0.409449 0.784091
141 JB6 0.409449 0.788889
142 PTJ 0.409449 0.723404
143 DND 0.407407 0.786517
144 A22 0.406504 0.784091
145 MAP 0.406504 0.758242
146 MYR AMP 0.40625 0.683673
147 DQV 0.406015 0.804598
148 EP4 0.40566 0.623656
149 6RE 0.405405 0.648936
150 ATF 0.404959 0.747253
151 ALF ADP 0.404959 0.702128
152 9X8 0.404762 0.777778
153 ADP BMA 0.404762 0.755556
154 AF3 ADP 3PG 0.404412 0.715789
155 SAI 0.403361 0.663043
156 25A 0.403226 0.772727
157 5SV 0.403226 0.6875
158 OZV 0.403226 0.772727
159 LAQ 0.402985 0.736842
160 AHZ 0.402985 0.701031
161 594 0.402778 0.808081
162 6YZ 0.401639 0.775281
163 PR8 0.401575 0.744681
164 YLB 0.40146 0.721649
165 7MC 0.40146 0.757895
166 48N 0.4 0.76087
167 A1R 0.4 0.769231
168 0UM 0.4 0.635417
169 B5Y 0.4 0.777778
170 67D 0.4 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: 8Q2; Similar ligands found: 3
No: Ligand Similarity coefficient
1 4UU 0.8793
2 4UV 0.8690
3 4UW 0.8600
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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