Receptor
PDB id Resolution Class Description Source Keywords
6VHW 1.83 Å NON-ENZYME: OTHER KLEBSIELLA OXYTOCA NPSA N-TERMINAL SUBDOMAIN IN COMPLEX WITH HYDROXYBENZOYL-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
PEG A:504;
B:502;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
BR B:504;
A:505;
B:503;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
79.904 Br [Br-]
R2V B:501;
A:501;
Valid;
Valid;
none;
none;
Kd = 112 nM
465.44 C17 H19 N7 O7 S c1cc(...
EPE A:503;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
CL B:505;
A:508;
A:506;
A:507;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
PGE A:502;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
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: R2V; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 R2V 1 1
2 QXP 0.684211 0.975309
3 QXG 0.680412 0.987654
4 V47 0.509615 0.731707
5 BS5 0.504132 0.866667
6 ADN 0.5 0.740741
7 A3N 0.5 0.73494
8 XYA 0.5 0.740741
9 RAB 0.5 0.740741
10 5CD 0.5 0.707317
11 5N5 0.488636 0.7625
12 A5A 0.485714 0.860465
13 G5A 0.485437 0.873563
14 LMS 0.484211 0.858824
15 EP4 0.483516 0.686047
16 A4D 0.483146 0.7625
17 SSA 0.481132 0.873563
18 6RE 0.479167 0.712644
19 3DH 0.478723 0.702381
20 DTA 0.478261 0.756098
21 8PZ 0.473684 0.873563
22 NVA LMS 0.472727 0.804348
23 53H 0.472222 0.831461
24 TSB 0.472222 0.872093
25 5AS 0.47 0.852273
26 B1U 0.469565 0.806452
27 J7C 0.469388 0.72093
28 A 0.46875 0.761905
29 AMP 0.46875 0.761905
30 OOB 0.46789 0.776471
31 NWW 0.466667 0.6875
32 4YB 0.466102 0.833333
33 SON 0.465347 0.758621
34 GJV 0.464646 0.704545
35 GSU 0.464286 0.831461
36 KAA 0.464286 0.844444
37 AMP MG 0.463918 0.729412
38 54H 0.462963 0.840909
39 52H 0.462963 0.831461
40 VMS 0.462963 0.840909
41 M2T 0.462366 0.689655
42 CA0 0.460784 0.767442
43 DLL 0.459459 0.776471
44 DSH 0.459184 0.701149
45 AOC 0.459184 0.682353
46 8X1 0.458716 0.844444
47 5CA 0.458716 0.873563
48 MTA 0.457447 0.702381
49 SAH 0.457143 0.697674
50 YSA 0.456897 0.873563
51 5X8 0.456311 0.714286
52 KG4 0.456311 0.767442
53 ABM 0.454545 0.724138
54 45A 0.454545 0.724138
55 A2D 0.454545 0.785714
56 DQV 0.453782 0.797619
57 ZAS 0.453608 0.717647
58 B5V 0.451327 0.77907
59 DSZ 0.45045 0.852273
60 NSS 0.45045 0.852273
61 LSS 0.45045 0.813187
62 SRA 0.44898 0.788235
63 V2G 0.448598 0.793103
64 B5M 0.448276 0.770115
65 SA8 0.447619 0.666667
66 9K8 0.447368 0.765957
67 ADX 0.446602 0.837209
68 AU1 0.446602 0.788235
69 MHZ 0.446602 0.677419
70 00A 0.446429 0.741573
71 A12 0.445545 0.758621
72 AP2 0.445545 0.758621
73 BA3 0.445545 0.785714
74 QA7 0.445455 0.730337
75 A3G 0.444444 0.746988
76 NEC 0.444444 0.719512
77 SAI 0.443396 0.670455
78 3UK 0.442478 0.767442
79 SFG 0.442308 0.682353
80 B4P 0.441176 0.785714
81 ADP 0.441176 0.785714
82 AP5 0.441176 0.785714
83 SRP 0.440367 0.758621
84 9SN 0.439655 0.733333
85 GAP 0.439252 0.767442
86 P5A 0.438596 0.835165
87 SLU 0.438462 0.863636
88 AN2 0.436893 0.797619
89 ADP BEF 0.436893 0.741176
90 A7D 0.436893 0.705882
91 ADP MG 0.436893 0.741176
92 A3S 0.436893 0.73494
93 AT4 0.436893 0.8
94 S4M 0.435644 0.666667
95 5AL 0.435185 0.755814
96 8LE 0.435185 0.730337
97 EEM 0.435185 0.634409
98 OZP 0.434426 0.704545
99 A5D 0.433962 0.756098
100 AHX 0.433628 0.772727
101 NWQ 0.43299 0.670732
102 M33 0.432692 0.755814
103 MAP 0.432432 0.770115
104 8LQ 0.432432 0.738636
105 MAO 0.431373 0.677419
106 KB1 0.431034 0.677778
107 N5O 0.43 0.714286
108 A6D 0.429825 0.719101
109 LEU LMS 0.429825 0.744681
110 50T 0.428571 0.755814
111 H1Q 0.428571 0.732558
112 HEJ 0.428571 0.785714
113 9ZA 0.428571 0.761364
114 ATP 0.428571 0.785714
115 A3T 0.428571 0.743902
116 9ZD 0.428571 0.761364
117 ACP 0.428571 0.767442
118 AMP DBH 0.428571 0.747126
119 649 0.427419 0.835165
120 WSA 0.427419 0.862069
121 K38 0.42735 0.729412
122 8LH 0.427273 0.758621
123 S7M 0.427273 0.67033
124 ANP 0.425926 0.788235
125 SAM 0.425926 0.67033
126 PAJ 0.424779 0.744444
127 AR6 0.424528 0.764706
128 5FA 0.424528 0.785714
129 APR 0.424528 0.764706
130 AQP 0.424528 0.785714
131 PRX 0.424528 0.707865
132 APC 0.424528 0.758621
133 8Q2 0.424 0.865169
134 F0P 0.424 0.704545
135 B5Y 0.423729 0.770115
136 KOY 0.422764 0.729412
137 U4Y 0.422764 0.712644
138 SXZ 0.422414 0.67033
139 N5A 0.421569 0.710843
140 RBY 0.420561 0.738636
141 AD9 0.420561 0.767442
142 ADV 0.420561 0.738636
143 APC MG 0.420561 0.724138
144 ADP PO3 0.420561 0.741176
145 AGS 0.420561 0.811765
146 ATP MG 0.420561 0.741176
147 XAH 0.420168 0.747253
148 KY2 0.419643 0.688889
149 D3Y 0.419643 0.759036
150 DAL AMP 0.419643 0.735632
151 VO4 ADP 0.418182 0.747126
152 ANP MG 0.418182 0.755814
153 K15 0.417391 0.645161
154 BEF ADP 0.416667 0.724138
155 N37 0.416 0.689655
156 8QN 0.415929 0.755814
157 GEK 0.415929 0.712644
158 SMM 0.414414 0.648936
159 3AM 0.414141 0.75
160 PR8 0.413793 0.736264
161 WAQ 0.413793 0.722222
162 LAD 0.413793 0.744444
163 K2K 0.413793 0.712644
164 ACQ 0.412844 0.767442
165 TAT 0.412844 0.8
166 T99 0.412844 0.8
167 AMO 0.412281 0.758621
168 0UM 0.412281 0.677778
169 KYB 0.412281 0.688889
170 4AD 0.412281 0.75
171 DZD 0.412214 0.764045
172 FA5 0.411765 0.758621
173 5AD 0.411111 0.654321
174 1ZZ 0.410256 0.691489
175 NB8 0.410256 0.752809
176 TXA 0.410256 0.758621
177 ME8 0.410256 0.709677
178 3OD 0.410256 0.767442
179 44L 0.409091 0.829787
180 62X 0.408696 0.631579
181 K2W 0.408333 0.696629
182 EU9 0.408 0.702128
183 DND 0.408 0.77907
184 KY5 0.40678 0.701149
185 7D7 0.406593 0.654762
186 KXW 0.406504 0.704545
187 ATF 0.405405 0.758621
188 ALF ADP 0.405405 0.692308
189 OAD 0.405172 0.767442
190 A3P 0.403846 0.761905
191 6YZ 0.401786 0.767442
192 KY8 0.401709 0.704545
193 7C5 0.401639 0.724138
194 NAD TDB 0.401575 0.764706
195 NAD IBO 0.401575 0.764706
196 NX8 0.4 0.712644
197 A3R 0.4 0.761364
Similar Ligands (3D)
Ligand no: 1; Ligand: R2V; 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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