Structure of PDB 1jt2 Chain A Binding Site BS01

Receptor Information

>1jt2 Chain A (length=255) Species: 1515 (Acetivibrio thermocellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLPTMPPSGYDQVRNGVPRGQVVNISYFSTATNSTRPARVYLPPGYSKDK
KYSVLYLLHGIGGSENDWFEGGGRANVIADNLIAEGKIKPLIIVTPNTNA
AGPGIADGYENFTKDLLNSLIPYIESNYSVYTDREHRAIAGLAMGGGQSF
NIGLTNLDKFAYIGPISAAPNTYPNERLFPDGGKAAREKLKLLFIACGTN
DSLIGFGQRVHEYCVANNINHVYWLIQGGGHDFNVWKPGLWNFLQMADEA
GLTRD

Ligand information

Ligand ID

FER

InChI

InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

InChIKey

KSEBMYQBYZTDHS-HWKANZROSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1cc(ccc1O)\C=C\C(=O)O
OpenEye OEToolkits 1.5.0	COc1cc(ccc1O)C=CC(=O)O
CACTVS 3.341	COc1cc(\C=C\C(O)=O)ccc1O
ACDLabs 10.04	O=C(O)\C=C\c1cc(OC)c(O)cc1
CACTVS 3.341	COc1cc(C=CC(O)=O)ccc1O

Formula

C10 H10 O4

Name

3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID;
FERULIC ACID

PDB chain

1jt2 Chain A Residue 388 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1jt2 Structural basis for the substrate specificity of the feruloyl esterase domain of the cellulosomal xylanase Z from Clostridium thermocellum.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	G89 I90 A172 M173 A198 P199 H260
Binding residue (residue number reindexed from 1)	G60 I61 A143 M144 A169 P170 H231
Annotation score	4

Enzymatic activity

Enzyme Commision number

3.2.1.8: endo-1,4-beta-xylanase.

External links

PDB	RCSB:1jt2, PDBe:1jt2, PDBj:1jt2
PDBsum	1jt2
PubMed	11601976
UniProt	P10478\|XYNZ_ACET2 Endo-1,4-beta-xylanase Z (Gene Name=xynZ)

[Back to BioLiP]