Receptor
PDB id Resolution Class Description Source Keywords
4TX6 1.9 Å EC: 3.2.1.14 AFCHIA1 IN COMPLEX WITH COMPOUND 1 ASPERGILLUS FUMIGATUS A1163 PLANT-TYPE INHIBITION HYDROLASE
Ref.: SCREENING-BASED DISCOVERY OF ASPERGILLUS FUMIGATUS PLANT-TYPE CHITINASE INHIBITORS FEBS LETT V. 588 3282 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:403;
B:407;
B:403;
B:406;
A:409;
A:402;
A:408;
B:404;
B:405;
A:407;
A:406;
A:405;
B:402;
A:404;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
38B A:401;
B:401;
 Valid;
Valid;
 none;
none;
 ic50 = 2.6 uM
257.245 C13 H11 N3 O3 CC1=N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TX6 1.9 Å EC: 3.2.1.14 AFCHIA1 IN COMPLEX WITH COMPOUND 1 ASPERGILLUS FUMIGATUS A1163 PLANT-TYPE INHIBITION HYDROLASE
Ref.: SCREENING-BASED DISCOVERY OF ASPERGILLUS FUMIGATUS PLANT-TYPE CHITINASE INHIBITORS FEBS LETT V. 588 3282 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4TX6 ic50 = 2.6 uM 38B C13 H11 N3 O3 CC1=Nc2c(c....
2 2XTK ic50 = 164 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
3 2XVN ic50 = 112 uM KLS C9 H12 N4 O CNC(=O)NC(....
4 2XUC ic50 = 79 uM XRG C4 H10 N4 O [H]/N=C(NC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4TX6 ic50 = 2.6 uM 38B C13 H11 N3 O3 CC1=Nc2c(c....
2 2XTK ic50 = 164 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
3 2XVN ic50 = 112 uM KLS C9 H12 N4 O CNC(=O)NC(....
4 2XUC ic50 = 79 uM XRG C4 H10 N4 O [H]/N=C(NC....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4TX6 ic50 = 2.6 uM 38B C13 H11 N3 O3 CC1=Nc2c(c....
2 2XTK ic50 = 164 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
3 2XVN ic50 = 112 uM KLS C9 H12 N4 O CNC(=O)NC(....
4 2XUC ic50 = 79 uM XRG C4 H10 N4 O [H]/N=C(NC....
5 2UY4 Ki = 21 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
6 4TXE ic50 = 2.4 uM 38F C20 H25 N O2 Cc1ccc(cc1....
7 2UY3 Ki = 600 uM H33 C7 H7 Cl N4 O2 CN1c2c([nH....
8 2UY5 Ki = 3.2 uM H35 C10 H9 N5 O c1cc(oc1)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 38B; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 38B 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 38B; Similar ligands found: 227
No: Ligand Similarity coefficient
1 27M 0.9297
2 KP2 0.9279
3 FMC 0.9266
4 TBN 0.9262
5 Q0K 0.9260
6 ADN 0.9260
7 FMB 0.9254
8 IMH 0.9227
9 EF2 0.9215
10 FM1 0.9186
11 KW7 0.9184
12 BXZ 0.9168
13 NOS 0.9167
14 MEX 0.9159
15 URI 0.9152
16 22L 0.9133
17 3BH 0.9121
18 9DI 0.9120
19 MTP 0.9105
20 BP3 0.9101
21 FM2 0.9098
22 4NR 0.9096
23 MDR 0.9086
24 6EL 0.9084
25 5NB 0.9060
26 SNI 0.9050
27 3D1 0.9045
28 EAJ 0.9031
29 XYA 0.9028
30 A7K 0.9024
31 9CE 0.9017
32 54X 0.9001
33 LL1 0.9000
34 5V7 0.8997
35 KF5 0.8994
36 5AD 0.8987
37 IQW 0.8987
38 WVV 0.8986
39 RAB 0.8986
40 9UL 0.8978
41 AHR FUB 0.8976
42 MTA 0.8970
43 GMP 0.8967
44 JOB 0.8967
45 AUV 0.8964
46 4EU 0.8958
47 TC8 0.8952
48 2FA 0.8949
49 RVE 0.8948
50 PZ8 0.8948
51 MTH 0.8938
52 CC5 0.8936
53 SA0 0.8932
54 A9K 0.8928
55 A3Q 0.8927
56 TAL 0.8926
57 RVB 0.8923
58 TCL 0.8913
59 JD7 0.8911
60 BIO 0.8911
61 6DE 0.8907
62 LWS 0.8906
63 BP6 0.8904
64 J84 0.8903
65 3L1 0.8903
66 TCC 0.8888
67 ELH 0.8887
68 H7S 0.8887
69 X6P 0.8879
70 5C1 0.8877
71 A4N 0.8877
72 CUH 0.8872
73 LZJ 0.8869
74 BGC OXZ 0.8868
75 DUR 0.8860
76 BNY 0.8860
77 64I 0.8859
78 2J5 0.8858
79 9FH 0.8857
80 MTM 0.8857
81 WL3 0.8853
82 S0G 0.8853
83 CTN 0.8845
84 JO5 0.8841
85 IMG 0.8840
86 5UD 0.8839
87 A4B 0.8837
88 KCH 0.8834
89 C0H 0.8833
90 43U 0.8823
91 MTI 0.8819
92 683 0.8819
93 0OK 0.8817
94 C93 0.8816
95 DCZ 0.8815
96 A4D 0.8815
97 W29 0.8813
98 GNG 0.8809
99 PYU 0.8807
100 X29 0.8807
101 6J9 0.8806
102 2FD 0.8804
103 THM 0.8796
104 LVY 0.8796
105 A4Q 0.8795
106 Q11 0.8792
107 L13 0.8790
108 CUT 0.8788
109 BBY 0.8787
110 ERZ 0.8783
111 RFZ 0.8781
112 5AE 0.8781
113 5I5 0.8779
114 IKY 0.8776
115 CTD 0.8775
116 ACK 0.8769
117 0GA 0.8769
118 1SF 0.8767
119 WCU 0.8765
120 3WJ 0.8762
121 FC3 0.8761
122 TRP 0.8759
123 FCD 0.8757
124 7L4 0.8757
125 36Z 0.8756
126 HBI 0.8754
127 SQP 0.8749
128 NYJ 0.8745
129 1FL 0.8745
130 8OX 0.8745
131 AOJ 0.8744
132 1ER 0.8736
133 FB4 0.8735
134 TLF 0.8733
135 JVQ 0.8731
136 4RV 0.8729
137 5BT 0.8728
138 BPY 0.8727
139 2JM 0.8725
140 XYP XYP 0.8724
141 17C 0.8723
142 2TU 0.8720
143 3CA 0.8720
144 96R 0.8718
145 SNV 0.8717
146 AU8 0.8717
147 LZK 0.8711
148 RVD 0.8709
149 LP8 0.8709
150 54E 0.8708
151 TR7 0.8706
152 JMS 0.8704
153 43S 0.8702
154 C0W 0.8701
155 XYS XYS 0.8700
156 6J3 0.8698
157 FUB FUB 0.8691
158 OA1 0.8688
159 QZ8 0.8687
160 AWE 0.8686
161 Q8G 0.8685
162 AYS 0.8681
163 3SU 0.8680
164 92O 0.8680
165 3TC 0.8679
166 XYP XIF 0.8670
167 XIF XYP 0.8670
168 DKZ 0.8670
169 ID8 0.8666
170 SLY 0.8664
171 7R7 0.8663
172 EV2 0.8662
173 LR2 0.8660
174 5ID 0.8659
175 DTR 0.8651
176 Q4G 0.8650
177 LLT 0.8649
178 BZQ 0.8648
179 FMQ 0.8644
180 H4B 0.8643
181 9JT 0.8643
182 IQQ 0.8643
183 6CR 0.8641
184 DKX 0.8640
185 5B2 0.8640
186 3VW 0.8639
187 26C 0.8637
188 DK4 0.8632
189 DBE 0.8631
190 145 0.8626
191 ETV 0.8621
192 Q8D 0.8620
193 J47 0.8617
194 89J 0.8616
195 CUQ 0.8613
196 7FX 0.8608
197 DBM 0.8607
198 0DF 0.8607
199 78U 0.8606
200 FHI 0.8605
201 0OY 0.8603
202 E1N 0.8602
203 3B4 0.8599
204 FPL 0.8599
205 N2Y 0.8598
206 WOE 0.8596
207 SOV 0.8594
208 4L2 0.8590
209 FTV 0.8588
210 MUR 0.8586
211 XFE 0.8585
212 S46 0.8581
213 L5D 0.8579
214 JFS 0.8571
215 EQW 0.8571
216 5F8 0.8569
217 CJB 0.8566
218 E6Q 0.8557
219 96Z 0.8553
220 ABJ 0.8553
221 KYN 0.8552
222 52B 0.8546
223 9HH 0.8538
224 PBQ 0.8528
225 7EH 0.8528
226 6DQ 0.8516
227 XDL XYP 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TX6; Ligand: 38B; 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: 4tx6.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4TX6; Ligand: 38B; 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: 4tx6.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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