Structure of PDB 1gkl Chain A Binding Site BS01

Receptor Information

>1gkl Chain A (length=283) Species: 1515 (Acetivibrio thermocellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SFKYESAVQYRPAPDSYLNPCPQAGRIVKETYTGINGTKSLNVYLPYGYD
PNKKYNIFYLMHGGGENENTIFSNDVKLQNILDHAIMNGELEPLIVVTPT
FNGGNCTAQNFYQEFRQNVIPFVESKYSTYAESTTPQGIAASRMHRGFGG
FAMGGLTTWYVMVNCLDYVAYFMPLSGDYWYGNSPQDKANSIAEAINRSG
LSKREYFVFAATGSEDIAYANMNPQIEAMKALPHFDYTSDFSKGNFYFLV
APGATHWWGYVRHYIYDALPYFFHELEHHHHHH

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

1gkl Chain A Residue 3086 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1gkl The structure of the feruloyl esterase module of xylanase 10B from Clostridium thermocellum provides insights into substrate recognition.
Resolution	1.4 Å
Binding residue (original residue number in PDB)	G979 D980 W982 A1020
Binding residue (residue number reindexed from 1)	G177 D178 W180 A218
Annotation score	4

Enzymatic activity

Enzyme Commision number

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

External links

PDB	RCSB:1gkl, PDBe:1gkl, PDBj:1gkl
PDBsum	1gkl
PubMed	11738044
UniProt	P51584\|XYNY_ACETH Endo-1,4-beta-xylanase Y (Gene Name=xynY)

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