Structure of PDB 4lus Chain B Binding Site BS01

Receptor Information
>4lus Chain B (length=374) Species: 272563 (Clostridioides difficile 630) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KITVPTWAEINLDNLRFNLNNIKNLLEEDIKICGVIKADAYGHGAVEVAK
LLEKEKVDYLAVARTAEGIELRQNGITLPILNLGYTPDEAFEDSIKNKIT
MTVYSLETAQKINEIAKSLGEKACVHVKIDSGFQPNEESVQEIIELNKLE
YIDLEGMFTHFATADEEYTYKQANNYKFMSDKLDEAGVKIAIKHVSNSAA
IMDCPDLRLNMVRAGIILYGHYPSDDVFKDRLELRPAMKLKSKIGHIKQV
EPGVGISYGLKYTTTGKETIATVPIGYADGFTRIQKNPKVLIKGEVFDVV
GRICMDQIMVRIDKDIDIKVGDEVILFGEGEVTAERIAKDLGTINYEVLC
MISRRVDRVYMENNELVQINSYLL
Ligand information
Ligand IDTCE
InChIInChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyPZBFGYYEXUXCOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CCP(CCC(O)=O)CCC(O)=O
OpenEye OEToolkits 1.5.0C(CP(CCC(=O)O)CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)CCP(CCC(=O)O)CCC(=O)O
FormulaC9 H15 O6 P
Name3,3',3''-phosphanetriyltripropanoic acid;
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
ChEMBLCHEMBL171512
DrugBank
ZINCZINC000002517013
PDB chain4lus Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lus Structural and biochemical analyses of alanine racemase from the multidrug-resistant Clostridium difficile strain 630.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T79 P81 K100 C126
Binding residue
(residue number reindexed from 1)		T77 P79 K98 C124
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K39 H167 R223 Y268 C314 D316
Catalytic site (residue number reindexed from 1) K37 H160 R213 Y258 C304 D306
Enzyme Commision number 5.1.1.1: alanine racemase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008784 alanine racemase activity
GO:0016853 isomerase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0006522 alanine metabolic process
GO:0009252 peptidoglycan biosynthetic process
GO:0030632 D-alanine biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4lus, PDBe:4lus, PDBj:4lus
PDBsum4lus
PubMed25004969
UniProtQ180W0

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