Receptor
PDB id Resolution Class Description Source Keywords
1JT2 1.8 Å EC: 3.2.1.8 STRUCTURAL BASIS FOR THE SUBSTRATE SPECIFICITY OF THE FERUL DOMAIN OF THE CELLULOSOMAL XYLANASE Z FROM C. THERMOCELLUM CLOSTRIDIUM THERMOCELLUM FERULOYL ESTERASE FERULIC ACID ESTERASE FAE_XYNZ XYNZ FERULOYL ESTERASE SUBSTRATE COMPLEX HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE SUBSTRATE SPECIFICITY OF THE FERULOYL ESTERASE DOMAIN OF THE CELLULOSOMAL XYLANASE Z FROM CLOSTRIDIUM THERMOCELLUM. BIOCHEMISTRY V. 40 12524 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FER A:388;
Valid;
none;
submit data
194.184 C10 H10 O4 COc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JT2 1.8 Å EC: 3.2.1.8 STRUCTURAL BASIS FOR THE SUBSTRATE SPECIFICITY OF THE FERUL DOMAIN OF THE CELLULOSOMAL XYLANASE Z FROM C. THERMOCELLUM CLOSTRIDIUM THERMOCELLUM FERULOYL ESTERASE FERULIC ACID ESTERASE FAE_XYNZ XYNZ FERULOYL ESTERASE SUBSTRATE COMPLEX HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE SUBSTRATE SPECIFICITY OF THE FERULOYL ESTERASE DOMAIN OF THE CELLULOSOMAL XYLANASE Z FROM CLOSTRIDIUM THERMOCELLUM. BIOCHEMISTRY V. 40 12524 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1JT2 - FER C10 H10 O4 COc1cc(ccc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1JT2 - FER C10 H10 O4 COc1cc(ccc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1JT2 - FER C10 H10 O4 COc1cc(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FER; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 FER 1 1
2 ZYC 0.647059 0.766667
3 CIY 0.644444 0.875
4 CUR 0.641509 0.766667
5 H7Y 0.627907 0.76
6 EUG 0.627907 0.76
7 4FE 0.617021 1
8 SXX 0.565217 0.888889
9 N7I 0.5625 0.724138
10 DHC 0.555556 0.84
11 C9M 0.54 0.645161
12 V55 0.533333 0.833333
13 PWF 0.515625 0.71875
14 4M4 0.5 0.76
15 3TN 0.476923 0.657143
16 HC4 0.404255 0.708333
17 2E3 0.402985 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JT2; Ligand: FER; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 1jt2.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XRO LEU 0.003295 0.46302 1.49254
2 3EVG SAH 0.02216 0.40892 1.49254
3 1VAY AZA 0.01648 0.40084 1.49254
4 1WUR 8DG 0.007418 0.42216 1.81818
5 4REP FAD 0.0147 0.41878 1.86567
6 1OMO NAD 0.0124 0.41348 1.86567
7 2WKW W22 0.0001975 0.52469 2.23881
8 1CZA G6P 0.02016 0.40048 2.23881
9 2WR9 MAN MAN 0.002842 0.43398 2.34375
10 2OCI TYC 0.0000987 0.43824 2.3622
11 4KRG SAH 0.007456 0.41544 2.61194
12 3OI7 OI7 0.02211 0.40647 2.61194
13 1QO8 FAD 0.03123 0.40439 2.61194
14 3TLC 7MD 0.0005715 0.47815 2.98507
15 2WPF FAD 0.03526 0.40415 2.98507
16 2WPF WPF 0.03575 0.40415 2.98507
17 3QM1 ZYC 0.000007516 0.41619 3.01887
18 1CTU ZEB 0.0274 0.40651 3.35821
19 3Q9N COA 0.01816 0.41635 3.5461
20 2WTN FER 0.000008255 0.45008 3.58566
21 1N4W FAD 0.03807 0.40659 3.96825
22 1OHE ACE ALA SEP PRO 0.01325 0.41422 4.10448
23 1FEC FAD 0.01086 0.41717 4.85075
24 4UHF BUA 0.001942 0.46454 5.22388
25 4XV1 904 0.02033 0.40432 5.22388
26 2W41 ADP 0.01808 0.4017 5.22388
27 4JK3 NAD 0.01412 0.40994 5.40541
28 5YAS FAC 0.008752 0.40736 5.44747
29 3L4S NAD 0.02034 0.43113 5.59701
30 3L4S 3PG 0.02119 0.43113 5.59701
31 1X1Z BMP 0.02389 0.42306 5.95238
32 4MO2 FDA 0.003596 0.48118 5.97015
33 1WM1 PTB 0.002238 0.44202 5.97015
34 1A8U BEZ 0.0006325 0.42014 6.34328
35 3HSS MLA 0.0003093 0.46073 6.71642
36 1A8S PPI 0.0002275 0.44687 7.08955
37 3RIY NAD 0.02352 0.41459 7.08955
38 2DFV NAD 0.03778 0.40059 7.08955
39 4G9E C4L 0.0006002 0.50157 7.46269
40 4C3Y ANB 0.04853 0.40705 7.46269
41 2PX6 DH9 0.002226 0.4434 7.83582
42 2HK9 NAP 0.02122 0.40042 8.20895
43 5JIB OIA 0.003 0.43076 8.58209
44 1UQX MMA 0.009706 0.40005 8.84956
45 4JUI EGR 0.0006857 0.40813 8.95522
46 3LOO B4P 0.02684 0.40884 9.32836
47 2FAV APR 0.02187 0.42051 10.5556
48 1Y7I SAL 0.0001763 0.508 11.9403
49 3RGA ILD 0.02063 0.4147 13.4328
50 2HU5 GLY PHE 0.006962 0.42261 16.791
51 2RHW C0E 0.00006778 0.54894 17.5373
52 4K49 HFQ 0.02093 0.42014 19.1176
53 5CXX FER 0.000000221 0.67155 48.5075
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