Receptor
PDB id Resolution Class Description Source Keywords
6VHZ 2.12 Å NON-ENZYME: OTHER KLEBSIELLA OXYTOCA NPSA N-TERMINAL SUBDOMAIN IN COMPLEX WITH ANTHRANILYL-AMSN KLEBSIELLA OXYTOCA ADENYLATION TILIVALLINE TILIMYCIN NRPS NONRIBOSOMAL PEPTSYNTHETASE BIOSYNTHETIC PROTEIN
Ref.: BIOSYNTHESIS, MECHANISM OF ACTION, AND INHIBITION O ENTEROTOXIN TILIMYCIN PRODUCED BY THE OPPORTUNISTIC PATHOGENKLEBSIELLA OXYTOCA. ACS INFECT DIS. V. 6 1976 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BR B:504;
B:505;
Invalid;
Invalid;
none;
none;
submit data
79.904 Br [Br-]
QXP A:501;
B:501;
Valid;
Valid;
none;
none;
Kd = 485 nM
464.456 C17 H20 N8 O6 S c1ccc...
CL B:502;
A:503;
A:502;
B:503;
A:504;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6VHX 1.7 Å NON-ENZYME: OTHER KLEBSIELLA OXYTOCA NPSA N-TERMINAL SUBDOMAIN IN COMPLEX WITH HYDROXYANTHRANILYL-AMSN KLEBSIELLA OXYTOCA ADENYLATION TILIVALLINE TILIMYCIN NRPS NONRIBOSOMAL PEPTSYNTHETASE BIOSYNTHETIC PROTEIN
Ref.: BIOSYNTHESIS, MECHANISM OF ACTION, AND INHIBITION O ENTEROTOXIN TILIMYCIN PRODUCED BY THE OPPORTUNISTIC PATHOGENKLEBSIELLA OXYTOCA. ACS INFECT DIS. V. 6 1976 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6VHZ Kd = 485 nM QXP C17 H20 N8 O6 S c1ccc(c(c1....
2 6VHW Kd = 112 nM R2V C17 H19 N7 O7 S c1cc(cc(c1....
3 6VHX Kd = 29.3 nM QXG C17 H20 N8 O7 S c1cc(c(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6VHZ Kd = 485 nM QXP C17 H20 N8 O6 S c1ccc(c(c1....
2 6VHW Kd = 112 nM R2V C17 H19 N7 O7 S c1cc(cc(c1....
3 6VHX Kd = 29.3 nM QXG C17 H20 N8 O7 S c1cc(c(c(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6VHZ Kd = 485 nM QXP C17 H20 N8 O6 S c1ccc(c(c1....
2 6VHW Kd = 112 nM R2V C17 H19 N7 O7 S c1cc(cc(c1....
3 6VHX Kd = 29.3 nM QXG C17 H20 N8 O7 S c1cc(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QXP; Similar ligands found: 222
No: Ligand ECFP6 Tc MDL keys Tc
1 QXP 1 1
2 QXG 0.747253 0.987654
3 R2V 0.684211 0.975309
4 3UK 0.558824 0.788235
5 B1U 0.556604 0.826087
6 RAB 0.52439 0.740741
7 ADN 0.52439 0.740741
8 XYA 0.52439 0.740741
9 5CD 0.52381 0.707317
10 4YB 0.522523 0.853933
11 A3N 0.521739 0.73494
12 BS5 0.521368 0.866667
13 G5A 0.520408 0.873563
14 SSA 0.514852 0.873563
15 5N5 0.511905 0.7625
16 A4D 0.505882 0.7625
17 LMS 0.505495 0.858824
18 5AS 0.505263 0.852273
19 A5A 0.504951 0.860465
20 53H 0.504854 0.831461
21 TSB 0.504854 0.872093
22 NVA LMS 0.504762 0.804348
23 DTA 0.5 0.756098
24 3DH 0.5 0.702381
25 B5V 0.495327 0.77907
26 54H 0.495146 0.840909
27 52H 0.495146 0.831461
28 VMS 0.495146 0.840909
29 CA0 0.494845 0.767442
30 8PZ 0.490909 0.873563
31 DLL 0.490566 0.776471
32 8X1 0.490385 0.844444
33 5CA 0.490385 0.873563
34 A 0.48913 0.761905
35 AMP 0.48913 0.761905
36 EP4 0.488636 0.686047
37 NWW 0.488372 0.6875
38 V47 0.485437 0.731707
39 SON 0.484536 0.758621
40 AMP MG 0.483871 0.729412
41 6RE 0.483871 0.712644
42 M2T 0.483146 0.689655
43 KAA 0.481481 0.844444
44 GSU 0.481481 0.831461
45 LSS 0.481132 0.813187
46 NSS 0.481132 0.852273
47 DSZ 0.481132 0.852273
48 AOC 0.478723 0.682353
49 NEC 0.478723 0.719512
50 MTA 0.477778 0.702381
51 5X8 0.474747 0.714286
52 KG4 0.474747 0.767442
53 A2D 0.473684 0.785714
54 45A 0.473684 0.724138
55 ABM 0.473684 0.724138
56 J7C 0.473684 0.72093
57 ZAS 0.473118 0.717647
58 OOB 0.471698 0.776471
59 GJV 0.46875 0.704545
60 9SN 0.468468 0.752809
61 SRA 0.468085 0.788235
62 P5A 0.46789 0.835165
63 NWQ 0.467391 0.670732
64 649 0.466102 0.815217
65 8LE 0.466019 0.730337
66 V2G 0.466019 0.793103
67 A5D 0.465347 0.756098
68 SA8 0.465347 0.666667
69 ADX 0.464646 0.837209
70 AU1 0.464646 0.788235
71 BA3 0.463918 0.785714
72 AP2 0.463918 0.758621
73 A12 0.463918 0.758621
74 DSH 0.463158 0.701149
75 KOY 0.461538 0.729412
76 SAH 0.460784 0.697674
77 SAI 0.460784 0.670455
78 YSA 0.460177 0.852273
79 SFG 0.46 0.682353
80 B4P 0.459184 0.785714
81 ADP 0.459184 0.785714
82 AP5 0.459184 0.785714
83 SRP 0.457143 0.758621
84 GAP 0.456311 0.767442
85 K38 0.455357 0.75
86 AN2 0.454545 0.797619
87 ADP BEF 0.454545 0.741176
88 ADP MG 0.454545 0.741176
89 AT4 0.454545 0.8
90 WSA 0.453782 0.862069
91 S4M 0.453608 0.666667
92 5AL 0.451923 0.755814
93 B5M 0.451327 0.770115
94 M33 0.45 0.755814
95 MHZ 0.45 0.677419
96 AHX 0.449541 0.772727
97 MAO 0.44898 0.677419
98 QA7 0.448598 0.730337
99 8LQ 0.448598 0.738636
100 KY2 0.448598 0.688889
101 N5O 0.447917 0.714286
102 A3G 0.447917 0.746988
103 ANP MG 0.447619 0.755814
104 K2W 0.447368 0.715909
105 KY5 0.446429 0.701149
106 50T 0.445545 0.755814
107 HEJ 0.445545 0.785714
108 ATP 0.445545 0.785714
109 ACP 0.445545 0.767442
110 LEU LMS 0.445455 0.744681
111 K15 0.445455 0.645161
112 KXW 0.444444 0.704545
113 9ZA 0.444444 0.761364
114 9ZD 0.444444 0.761364
115 AMP DBH 0.443478 0.747126
116 SMM 0.443396 0.648936
117 8LH 0.443396 0.758621
118 S7M 0.443396 0.67033
119 SAM 0.442308 0.67033
120 ANP 0.442308 0.788235
121 LAD 0.441441 0.744444
122 APC 0.441176 0.758621
123 AR6 0.441176 0.764706
124 AQP 0.441176 0.785714
125 5FA 0.441176 0.785714
126 APR 0.441176 0.764706
127 PRX 0.441176 0.707865
128 SLU 0.440945 0.842697
129 0UM 0.440367 0.677778
130 KYB 0.440367 0.688889
131 A7D 0.44 0.705882
132 A3S 0.44 0.73494
133 N5A 0.438776 0.710843
134 FA5 0.438596 0.758621
135 EEM 0.438095 0.634409
136 9K8 0.4375 0.784946
137 SXZ 0.4375 0.67033
138 ADV 0.436893 0.738636
139 AGS 0.436893 0.811765
140 APC MG 0.436893 0.724138
141 AD9 0.436893 0.767442
142 RBY 0.436893 0.738636
143 ATP MG 0.436893 0.741176
144 ADP PO3 0.436893 0.741176
145 00A 0.436364 0.741573
146 62X 0.436364 0.631579
147 DAL AMP 0.435185 0.735632
148 BEF ADP 0.432692 0.724138
149 OAD 0.432432 0.767442
150 A6D 0.432432 0.719101
151 DQV 0.432203 0.797619
152 3AM 0.431579 0.75
153 H1Q 0.431373 0.732558
154 A3T 0.431373 0.743902
155 8QN 0.431193 0.755814
156 5AD 0.430233 0.654321
157 KY8 0.428571 0.704545
158 PR8 0.428571 0.736264
159 WAQ 0.428571 0.722222
160 T99 0.428571 0.8
161 ACQ 0.428571 0.767442
162 TAT 0.428571 0.8
163 K2K 0.428571 0.712644
164 AMO 0.427273 0.758621
165 4AD 0.427273 0.75
166 PAJ 0.427273 0.744444
167 8Q2 0.42623 0.844444
168 B5Y 0.426087 0.770115
169 U4Y 0.425 0.712644
170 OZP 0.425 0.704545
171 ME8 0.424779 0.709677
172 FYA 0.424779 0.735632
173 1ZZ 0.424779 0.691489
174 TXA 0.424779 0.758621
175 NB8 0.424779 0.752809
176 KYE 0.422414 0.692308
177 XAH 0.422414 0.747253
178 MAP 0.422018 0.770115
179 44L 0.421875 0.829787
180 EU9 0.421488 0.72043
181 KB1 0.421053 0.677778
182 ALF ADP 0.420561 0.692308
183 VO4 ADP 0.420561 0.747126
184 ATF 0.420561 0.758621
185 9X8 0.419643 0.770115
186 GEK 0.418182 0.712644
187 OZV 0.418182 0.764706
188 6YZ 0.416667 0.767442
189 NX8 0.415094 0.712644
190 F0P 0.414634 0.704545
191 A3R 0.414414 0.761364
192 ADQ 0.414414 0.788235
193 K3K 0.413793 0.729412
194 HQG 0.412844 0.776471
195 3OD 0.412281 0.767442
196 PTJ 0.412281 0.733333
197 ARG AMP 0.411765 0.72043
198 AAT 0.411215 0.685393
199 Y3J 0.411111 0.638554
200 DND 0.409836 0.77907
201 NAX 0.409836 0.736264
202 NVA 2AD 0.409524 0.693182
203 A22 0.409091 0.797619
204 7D7 0.409091 0.654762
205 MYR AMP 0.408696 0.673684
206 TAD 0.408333 0.744444
207 ADP BMA 0.40708 0.767442
208 4UV 0.40678 0.75
209 K3E 0.40678 0.741176
210 TYM 0.406504 0.758621
211 A3P 0.405941 0.761905
212 25A 0.405405 0.785714
213 S8M 0.405405 0.712644
214 5SV 0.405405 0.677419
215 LAQ 0.404959 0.728261
216 7C5 0.403361 0.744186
217 NAD IBO 0.403226 0.764706
218 NAD TDB 0.403226 0.764706
219 A1R 0.401786 0.761364
220 YLP 0.401639 0.712766
221 7MD 0.4 0.766667
222 NWZ 0.4 0.701149
Similar Ligands (3D)
Ligand no: 1; Ligand: QXP; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6VHX; Ligand: QXG; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 6vhx.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6IJB AMP 4.6798
2 5OE4 3UK 15.5172
3 5OE4 3UK 15.5172
Pocket No.: 2; Query (leader) PDB : 6VHX; Ligand: QXG; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 6vhx.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6IJB AMP 4.6798
2 5OE4 3UK 15.5172
Pocket No.: 3; Query (leader) PDB : 6VHX; Ligand: QXG; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 6vhx.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6IJB AMP 4.6798
2 5OE4 3UK 15.5172
Pocket No.: 4; Query (leader) PDB : 6VHX; Ligand: QXG; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 6vhx.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6IJB AMP 4.6798
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