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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 4 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 4 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 3 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
Ligand no: 1; Ligand: ZYC; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 ZYC 1 1
2 FER 0.647059 0.766667
3 0XR 0.641509 0.83871
4 PWF 0.615385 0.818182
5 CUR 0.557377 0.705882
6 CIY 0.54717 0.724138
7 H7Y 0.529412 0.689655
8 EUG 0.529412 0.689655
9 N7I 0.509091 0.774194
10 C9M 0.491228 0.806452
11 V55 0.45283 0.689655
12 PWH 0.444444 0.742857
13 4M4 0.425926 0.633333
14 4FE 0.4 0.766667
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: 80
This union binding pocket(no: 1) in the query (biounit: 3qm1.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4MRP GSH 2.26415
2 2I6U NVA 2.26415
3 4Q0A 4OA 2.64151
4 5ZYN FAD 2.64151
5 3EWC MCF 2.64151
6 1JT2 FER 3.01887
7 4MYD 164 3.01887
8 5SYN 71T 3.0303
9 2ZYI STE 3.39623
10 2BRY FAD 3.39623
11 4TXI FAD 3.39623
12 1KC7 PPR 3.39623
13 4MG9 27K 3.52941
14 4TV1 36M 3.58566
15 4UMJ BFQ 3.71622
16 6CED EYA 3.73832
17 5LP1 71H 3.77358
18 2WKW W22 3.77358
19 3TLC 7MD 3.77358
20 3IQE F42 3.77358
21 2A3I C0R 3.95257
22 2G2Y MLI 4.15094
23 6IKG MET ALA ALA 4.15094
24 4JUI EGR 4.15094
25 5NM7 GLY 4.15094
26 5IJJ I6P 4.16667
27 5XNA SHV 4.34783
28 4G86 BNT 4.5283
29 1ZED PNP 4.5283
30 1G94 DAF GLC DAF GLC GLC 4.5283
31 5OSW DIU 4.90566
32 1JGS SAL 5.07246
33 4OB6 S2T 5.28302
34 3QV9 QV7 5.28302
35 1Y7I SAL 5.66038
36 6EOP SER LEU ARG PHE LEU TYR GLU GLY 5.66038
37 3WGT FAD 6.03774
38 3EQ9 X97 6.03774
39 3AQT RCO 6.12245
40 4WN5 MVC 6.41509
41 4ZGM 32M 6.45161
42 6GI2 8SW 6.73759
43 5JIB OIA 6.79245
44 1LBT T80 7.54717
45 5LQ8 GB 7.92453
46 3KP6 SAL 7.94702
47 1EB9 HBA 8.01527
48 1GT6 OLA 8.30189
49 1UWC FER 8.42912
50 3IVM ZPR 8.67924
51 1A8S PPI 9.0566
52 1WM1 PTB 9.43396
53 5CKS GAL 9.43396
54 2ZL4 ALA ALA ALA ALA 9.69388
55 5ZRR 9J3 10.1887
56 4G9E C4L 10.1887
57 1XXA ARG 10.2564
58 1A8U BEZ 10.8303
59 4QO5 NAG 10.9434
60 3HQ9 OXL 12.0755
61 3HSS MLA 12.4528
62 1RWQ 5AP 13.5849
63 2BUC 008 13.5849
64 5YAS FAC 13.6187
65 4LXH C1E 15.0943
66 4UHF BUA 15.8491
67 2WUF KEM 16.1512
68 1XRO LEU 16.6038
69 3BF8 MLA 16.9811
70 5XH2 NPO 17.1756
71 5W3Y IHP 18.1132
72 5CXX FER 19.2453
73 4FBL SPD 20.3774
74 1IUP ALQ 23.0189
75 2HU5 GLY PHE 23.0189
76 2RHW C0E 25.283
77 5AOA PPI 30.566
78 5ZUN 9JX 36.2264
79 2OCI TYC 36.6142
80 4ZXF 4S7 41.1321
Pocket No.: 2; Query (leader) PDB : 3QM1; Ligand: ZYC; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 3qm1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2F5Z FAD 3.39623
2 5DEY 59T 5.66038
3 5U97 PIT 7.54717
4 3LAD FAD 8.30189
5 3I7S PYR 10.9434
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
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