Structure of PDB 6ijb Chain B Binding Site BS02

Receptor Information

>6ijb Chain B (length=538) Species: 644107 (Ruegeria lacuscaerulensis ITI-1157) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MLGQMMTQPLLISSLIDHAARYHGQTEIVSVETDGTVTRTNWGEIAANAR
RMGSALTKLGLQPQDRIGTLAWNNRRHLEIYYAASGAGFVCHTINPRLFP
EQLVYIINHAQDRVLFFDATFLPLVAAIRDQLTEVKHFVLMGPRNEDALQ
QIPGLEFYDELIETGDTDFEWPVFDENTASSLCYTSGTTGHPKGVLYSHR
STVLHSFASNTRDVIGYSAMDVVMPVVPMFHVNAWGSPYGCAMSGAQMVL
PGPDLHGEALVNLIDTYGVTLAMGVPTIWQGLLAHAAKCGTKLESLERTV
IGGAACPPSMIATFREKYGVDTVHAWGMSEMSPLGTANIPLAKHRKLPIE
EQHKLRENQGRPPFGVELKIVDDDGNDLPHDGVTQGDLMVRGHWVLDSYF
QLKDQELLQDGWFATGDVATLDPDGYMTIRDRSKDIIKSGGEWISSVELE
NIAVAHPKLATAAVIGVPHPKWDERPLLVAVKAEGEDPSEAELLEFFDGK
IAKWQVPDKVVFVDALPLNATGAVLKRKLRDEFKDALT

Ligand information

Ligand ID

A8C

InChI

InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

InChIKey

CAOMCZAIALVUPA-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CSCCC(O)=O
ACDLabs 12.01 OpenEye OEToolkits 2.0.6	CSCCC(=O)O

Formula

C4 H8 O2 S

Name

3-(methylsulfanyl)propanoic acid

PDB chain

6ijb Chain B Residue 603 [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	6ijb Mechanistic insight into 3-methylmercaptopropionate metabolism and kinetical regulation of demethylation pathway in marine dimethylsulfoniopropionate-catabolizing bacteria.
Resolution	2.111 Å
Binding residue (original residue number in PDB)	W235 G303 A325 W326 G327 M328
Binding residue (residue number reindexed from 1)	W235 G303 A325 W326 G327 M328
Annotation score	1

External links

PDB	RCSB:6ijb, PDBe:6ijb, PDBj:6ijb
PDBsum	6ijb
PubMed	30677184

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