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 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....
70% 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....
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 EUG 0.529412 0.689655
8 H7Y 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: 44
This union binding pocket(no: 1) in the query (biounit: 3qm1.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EWC MCF 0.01242 0.41158 2.64151
2 1R2Q GNP 0.01351 0.42012 2.94118
3 1JT2 FER 0.000007516 0.41619 3.01887
4 4MYD 164 0.006376 0.41296 3.01887
5 2BRY FAD 0.0249 0.40678 3.39623
6 2WKW W22 0.0004216 0.46523 3.77358
7 3TLC 7MD 0.003625 0.42437 3.77358
8 2A3I C0R 0.01629 0.4012 3.95257
9 4JUI EGR 0.0006591 0.42445 4.15094
10 5XNA SHV 0.00742 0.41886 4.34783
11 4M52 FAD 0.03042 0.41093 4.5283
12 1G94 DAF GLC DAF GLC GLC 0.01276 0.40949 4.5283
13 1JGS SAL 0.009395 0.43393 5.07246
14 4OB6 S2T 0.004785 0.41876 5.28302
15 3QV9 QV7 0.01424 0.40778 5.28302
16 1Y7I SAL 0.0003803 0.43824 5.66038
17 3WGT FAD 0.02595 0.41856 6.03774
18 3EQ9 X97 0.006206 0.41755 6.03774
19 5JIB OIA 0.00001136 0.45301 6.79245
20 3F8D FAD 0.03014 0.42783 7.16981
21 1LBT T80 0.00002974 0.52913 7.54717
22 1EB9 HBA 0.007884 0.40424 8.01527
23 1GT6 OLA 0.0007217 0.44217 8.30189
24 1A8S PPI 0.0000001067 0.52068 9.0566
25 1WM1 PTB 0.001467 0.44025 9.43396
26 2ZL4 ALA ALA ALA ALA 0.003358 0.44201 9.69388
27 4G9E C4L 0.006809 0.41163 10.1887
28 1A8U BEZ 0.00003619 0.45794 10.8303
29 1RWQ 5AP 0.02613 0.40882 13.5849
30 2BUC 008 0.008387 0.40741 13.5849
31 5GIC DLC 0.02059 0.40625 14
32 4LXH C1E 0.0005485 0.46486 15.0943
33 4UHF BUA 0.001636 0.41844 15.8491
34 1XRO LEU 0.002297 0.45978 16.6038
35 3BF8 MLA 0.02034 0.40065 16.9811
36 5W3Y IHP 0.0128 0.40728 18.1132
37 5CXX FER 0.00000191 0.56986 19.2453
38 4FBL SPD 0.001808 0.41966 20.3774
39 2HU5 GLY PHE 0.0005621 0.45947 23.0189
40 2RHW C0E 0.000496 0.48585 25.283
41 5AOA PPI 0.001051 0.4675 30.566
42 3PE6 ZYH 0.0007042 0.47002 36.2264
43 2OCI TYC 0.0005399 0.47882 36.6142
44 4ZXF 4S7 0.001152 0.4024 41.1321
Pocket No.: 2; Query (leader) PDB : 3QM1; Ligand: ZYC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3qm1.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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