Receptor
PDB id Resolution Class Description Source Keywords
3QM1 1.82 Å EC: 3.1.1.- CRYSTAL STRUCTURE OF THE LACTOBACILLUS JOHNSONII CINNAMOYL E LJ0536 S106A MUTANT IN COMPLEX WITH ETHYLFERULATE, FORM II LACTOBACILLUS JOHNSONII ALPHA/BETA HYDROLASE FOLD CINNAMOYL/FERULOYL ESTERASE HYDROXYCINAMMATES HYDROLASE
Ref.: AN INSERTED ALPHA/BETA SUBDOMAIN SHAPES THE CATALYT OF LACTOBACILLUS JOHNSONII CINNAMOYL ESTERASE PLOS ONE V. 6 23269 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:288;
A:289;
A:290;
A:291;
A:292;
A:293;
A:294;
A:295;
A:296;
A:297;
A:298;
A:299;
A:300;
A:301;
A:302;
A:303;
A:304;
A:305;
A:306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
NA A:246;
A:247;
A:248;
A:249;
A:250;
A:251;
A:252;
A:253;
A:254;
A:255;
A:256;
A:257;
A:258;
A:259;
A:260;
A:261;
A:262;
A:263;
A:264;
A:265;
A:266;
A:267;
A:268;
A:269;
A:270;
A:271;
A:272;
A:273;
A:274;
A:275;
A:276;
A:277;
A:278;
A:279;
A:280;
A:281;
A:282;
A:283;
A:284;
A:285;
A:286;
A:287;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
ZYC A:245;
Valid;
none;
submit data
222.237 C12 H14 O4 CCOC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QM1 1.82 Å EC: 3.1.1.- CRYSTAL STRUCTURE OF THE LACTOBACILLUS JOHNSONII CINNAMOYL E LJ0536 S106A MUTANT IN COMPLEX WITH ETHYLFERULATE, FORM II LACTOBACILLUS JOHNSONII ALPHA/BETA HYDROLASE FOLD CINNAMOYL/FERULOYL ESTERASE HYDROXYCINAMMATES HYDROLASE
Ref.: AN INSERTED ALPHA/BETA SUBDOMAIN SHAPES THE CATALYT OF LACTOBACILLUS JOHNSONII CINNAMOYL ESTERASE PLOS ONE V. 6 23269 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3S2Z - DHC C9 H8 O4 c1cc(c(cc1....
2 3PFC - FER C10 H10 O4 COc1cc(ccc....
3 3QM1 - ZYC C12 H14 O4 CCOC(=O)/C....
4 3PFB - ZYC C12 H14 O4 CCOC(=O)/C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3S2Z - DHC C9 H8 O4 c1cc(c(cc1....
2 3PFC - FER C10 H10 O4 COc1cc(ccc....
3 3QM1 - ZYC C12 H14 O4 CCOC(=O)/C....
4 3PFB - ZYC C12 H14 O4 CCOC(=O)/C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3S2Z - DHC C9 H8 O4 c1cc(c(cc1....
2 3PFC - FER C10 H10 O4 COc1cc(ccc....
3 3QM1 - ZYC C12 H14 O4 CCOC(=O)/C....
4 3PFB - ZYC C12 H14 O4 CCOC(=O)/C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ZYC; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 ZYC 1 1
2 GJK 0.647059 0.758621
3 FER 0.647059 0.766667
4 0XR 0.641509 0.83871
5 PWF 0.615385 0.818182
6 CUR 0.557377 0.705882
7 CIY 0.54717 0.724138
8 H7Y 0.529412 0.689655
9 EUG 0.529412 0.689655
10 N7I 0.509091 0.774194
11 C9M 0.491228 0.806452
12 V55 0.45283 0.689655
13 PWH 0.444444 0.742857
14 4M4 0.425926 0.633333
15 4FE 0.4 0.766667
Similar Ligands (3D)
Ligand no: 1; Ligand: ZYC; Similar ligands found: 249
No: Ligand Similarity coefficient
1 EMF 0.9211
2 KWV 0.9133
3 1Q2 0.9128
4 3IB 0.9102
5 EEK 0.9083
6 BC3 0.9079
7 ZEA 0.9059
8 C4E 0.9059
9 1Q1 0.9056
10 MPP 0.9052
11 3N0 0.9037
12 AC2 0.9036
13 7GP 0.9024
14 QH3 0.9021
15 12R 0.9018
16 GOE 0.9015
17 DHC 0.9014
18 5ER 0.9009
19 DE7 0.9004
20 28A 0.9002
21 B5A 0.9001
22 JCQ 0.8993
23 ND5 0.8990
24 TR7 0.8985
25 LJ1 0.8983
26 ERZ 0.8978
27 1XS 0.8964
28 D8I 0.8961
29 ETV 0.8953
30 HJ1 0.8951
31 STV 0.8948
32 ASE 0.8946
33 ZIP 0.8943
34 5HG 0.8943
35 YIH 0.8935
36 SB9 0.8930
37 RCV 0.8928
38 WA2 0.8928
39 RUG 0.8923
40 DAH 0.8918
41 G30 0.8914
42 AZY 0.8913
43 AUY 0.8913
44 MBP 0.8908
45 GZV 0.8907
46 N5B 0.8906
47 NIY 0.8905
48 KLS 0.8905
49 ALE 0.8897
50 S0A 0.8897
51 GA2 0.8886
52 3D8 0.8886
53 H35 0.8885
54 BDI 0.8885
55 0V7 0.8881
56 5O5 0.8881
57 UL1 0.8877
58 ALJ 0.8875
59 EMU 0.8872
60 A6Z 0.8866
61 YOF 0.8866
62 WG8 0.8859
63 UN4 0.8858
64 DL6 0.8857
65 245 0.8857
66 DTR 0.8857
67 TRP 0.8856
68 8GP 0.8852
69 BXS 0.8850
70 EQA 0.8848
71 IJ4 0.8847
72 WCU 0.8844
73 STL 0.8843
74 ZZ2 0.8842
75 D8Q 0.8842
76 L12 0.8835
77 BVB 0.8832
78 1A6 0.8830
79 PMM 0.8829
80 AOY 0.8826
81 IJ1 0.8824
82 BTN 0.8822
83 FSU 0.8820
84 LVB 0.8820
85 EDG AHR 0.8819
86 IYR 0.8818
87 LSQ 0.8818
88 JKK 0.8814
89 AMR 0.8812
90 IEE 0.8812
91 7HV 0.8809
92 S7D 0.8806
93 D1Y 0.8804
94 U55 0.8797
95 2M7 0.8795
96 2P3 0.8793
97 E9S 0.8792
98 DTB 0.8790
99 8BD 0.8788
100 QBM 0.8787
101 IW4 0.8787
102 R4E 0.8786
103 0OP 0.8785
104 IOP 0.8784
105 0V8 0.8781
106 NW1 0.8781
107 TB8 0.8780
108 LLG 0.8778
109 2LT 0.8775
110 JBB 0.8775
111 RQD 0.8773
112 LJ2 0.8769
113 5B2 0.8766
114 4BX 0.8765
115 Q2S 0.8764
116 ML1 0.8763
117 Q5M 0.8763
118 N9M 0.8758
119 BHG 0.8753
120 38E 0.8753
121 FF2 0.8753
122 108 0.8752
123 HL6 0.8751
124 RE2 0.8749
125 3S9 0.8749
126 PE2 0.8748
127 S0D 0.8747
128 CMG 0.8744
129 RE4 0.8744
130 ZRK 0.8739
131 JZR 0.8737
132 B4L 0.8732
133 0SY 0.8730
134 CTE 0.8726
135 OLU 0.8726
136 4ZF 0.8722
137 5E5 0.8720
138 3GZ 0.8720
139 0QV 0.8717
140 6H2 0.8714
141 0QA 0.8714
142 TL5 0.8711
143 1BW 0.8710
144 HHV 0.8709
145 6HP 0.8709
146 1Q4 0.8708
147 MMS 0.8706
148 9JT 0.8704
149 3IP 0.8704
150 LI7 0.8703
151 9BF 0.8702
152 00G 0.8699
153 9PP 0.8698
154 6C5 0.8698
155 ZRL 0.8697
156 JYK 0.8697
157 L2K 0.8695
158 AZC 0.8695
159 A9B 0.8694
160 PLP 0.8693
161 NU3 0.8692
162 OX2 0.8692
163 1KN 0.8692
164 RB7 0.8687
165 SNV 0.8685
166 4TX 0.8684
167 KYN 0.8684
168 DTE 0.8684
169 RNK 0.8684
170 GB5 0.8683
171 FY8 0.8680
172 5SJ 0.8680
173 LR2 0.8678
174 N2Y 0.8676
175 YIP 0.8676
176 KUP 0.8674
177 F52 0.8672
178 5TU 0.8668
179 X2L 0.8668
180 HPK 0.8666
181 TPM 0.8665
182 IMI 0.8665
183 DCN 0.8660
184 6NJ 0.8659
185 GNW 0.8656
186 CBE 0.8655
187 BB4 0.8653
188 IMK 0.8653
189 NAL 0.8650
190 4CN 0.8649
191 C0V 0.8647
192 22F 0.8642
193 91F 0.8640
194 EEY 0.8640
195 KWK 0.8638
196 GJB 0.8635
197 GXG 0.8630
198 BGK 0.8626
199 LRW 0.8622
200 BTQ 0.8621
201 6T5 0.8620
202 NHT 0.8620
203 OA5 0.8620
204 PLR 0.8619
205 5WW 0.8616
206 A63 0.8615
207 4WF 0.8615
208 UKV 0.8614
209 CDJ 0.8614
210 2JX 0.8612
211 O9Z 0.8612
212 NK5 0.8611
213 U4J 0.8608
214 BVS 0.8608
215 JD7 0.8606
216 TOM 0.8605
217 VIB 0.8605
218 47V 0.8604
219 P80 0.8597
220 NAR 0.8594
221 LYS PRO 0.8594
222 5M2 0.8594
223 T03 0.8592
224 A51 0.8592
225 ZE7 0.8590
226 613 0.8586
227 1FL 0.8582
228 AHR AHR 0.8581
229 NEU 0.8580
230 0X2 0.8566
231 AYS 0.8561
232 OSY 0.8560
233 AWE 0.8559
234 GLY SIN PRO 0.8554
235 SZ5 0.8551
236 FWD 0.8550
237 697 0.8547
238 68B 0.8546
239 A7Q 0.8546
240 2QV 0.8544
241 SXX 0.8544
242 CWD 0.8541
243 0K7 0.8540
244 ESJ 0.8532
245 9EG 0.8532
246 XJ2 0.8530
247 BWD 0.8528
248 SAZ 0.8527
249 1EB 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QM1; Ligand: ZYC; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3qm1.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5XH2 NPO 17.1756
Pocket No.: 2; Query (leader) PDB : 3QM1; Ligand: ZYC; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3qm1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5XH2 NPO 17.1756
Pocket No.: 3; Query (leader) PDB : 3QM1; Ligand: ZYC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3qm1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback