Structure of PDB 3ad7 Chain B Binding Site BS03

Receptor Information
>3ad7 Chain B (length=404) Species: 31944 (Corynebacterium sp. U-96) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLLPEHPEFLWNNPEPKKSYDVVIVGGGGHGLATAYYLAKNHGITNVAV
LEKGWLAGGNMARNTTIIRSNYLWDESAGIYEKSLKLWEELPEELEYDFL
FSQRGVLNLAHTLGDVRESIRRVEANKFNGVDAEWLTPEQVKEVCPIINT
GDNIRYPVMGATYQPRAGIAKHDHVAWAFARKANEMGVDIIQNCEVTGFL
KDGEKVTGVKTTRGTILAGKVALAGAGHSSVLAELAGFELPIQSHPLQAL
VSELFEPVHPTVVMSNHIHVYVSQAHKGELVMGAGIDSYNGYGQRGAFHV
IEEQMAAAVELFPIFARAHVLRTWGGIVDTTMDASPIISKTPIQNLYVNC
GWGTGGFKGTPGAGYTLAHTIAHDEPHKLNAPFALERFETGHLIDEHGAA
AVAH
Ligand information
Ligand IDMTG
InChIInChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
InChIKeyHGTBAIVLETUVCG-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC(=O)[O-]
ACDLabs 10.04[O-]C(=O)CSC
CACTVS 3.341CSCC([O-])=O
FormulaC3 H5 O2 S
Name[METHYLTHIO]ACETATE
ChEMBL
DrugBankDB03517
ZINC
PDB chain3ad7 Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ad7 Channeling and conformational changes in the heterotetrameric sarcosine oxidase from Corynebacterium sp. U-96.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I67 R69 M264 Y271 T354 K358 V402
Binding residue
(residue number reindexed from 1)		I67 R69 M264 Y271 T354 K358 V402
Annotation score2
Binding affinityMOAD: Kd=3.01mM
PDBbind-CN: -logKd/Ki=2.52,Kd=3.01mM
Enzymatic activity
Catalytic site (original residue number in PDB) A62 T65 T66 G326 K358
Catalytic site (residue number reindexed from 1) A62 T65 T66 G326 K358
Enzyme Commision number 1.5.3.24: sarcosine oxidase (5,10-methylenetetrahydrofolate-forming).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008115 sarcosine oxidase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0046653 tetrahydrofolate metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ad7, PDBe:3ad7, PDBj:3ad7
PDBsum3ad7
PubMed20675294
UniProtQ50LF2|TSOXB_CORS9 Sarcosine oxidase subunit beta (Gene Name=soxB)

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