Structure of PDB 3o3o Chain A Binding Site BS02

Receptor Information
>3o3o Chain A (length=399) Species: 1496 (Clostridioides difficile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EARVVINDLLAEQYANAFKAKEEGRPVGWSTSVFPQELAEVFDLNVLYPE
NQAAGVAAKKGSLELCEIAESKGYSIDLCAYARTNFGLLENGGCEALDMP
APDFLLCCNNICNQVIKWYENISRELDIPLIMIDTTFNNEDEVTQSRIDY
IKAQFEEAIKQLEIISGKKFDPKKFEEVMKISAENGRLWKYSMSLPADSS
PSPMNGFDLFTYMAVIVCARGKKETTEAFKLLIEELEDNMKTGKSSFRGE
EKYRIMMEGIPCWPYIGYKMKTLAKFGVNMTGSVYPHAWALQYEVNDLDG
MAVAYSTMFNNVNLDRMTKYRVDSLVEGKCDGAFYHMNRSCKLMSLIQYE
MQRRAAEETGLPYAGFDGDQADPRAFTNAQFETRIQGLVEVMEERKKLN
Ligand information
Ligand ID2RH
InChIInChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1
InChIKeyLVRFTAZAXQPQHI-RXMQYKEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)C[C@H](C(=O)O)O
CACTVS 3.370CC(C)C[C@@H](O)C(O)=O
CACTVS 3.370CC(C)C[CH](O)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)O)O
ACDLabs 12.01O=C(O)C(O)CC(C)C
FormulaC6 H12 O3
Name(2R)-2-hydroxy-4-methylpentanoic acid;
(R)-2-hydroxyisocaproate
ChEMBL
DrugBank
ZINCZINC000000407032
PDB chain3o3o Chain A Residue 410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3o3o Structural Basis for Reductive Radical Formation and Electron Recycling in (R)-2-Hydroxyisocaproyl-CoA Dehydratase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W294 M313
Binding residue
(residue number reindexed from 1)		W289 M308
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.157: (R)-2-hydroxyisocaproyl-CoA dehydratase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006551 L-leucine metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3o3o, PDBe:3o3o, PDBj:3o3o
PDBsum3o3o
PubMed21366233
UniProtQ5U924|HADB_CLODI (R)-2-hydroxyisocaproyl-CoA dehydratase alpha subunit (Gene Name=hadB)

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