Structure of PDB 3sl1 Chain A Binding Site BS03

Receptor Information
>3sl1 Chain A (length=308) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNVSIIGSPLAAGQPLGGVQLACDDLRKLGLHNVIDVLGWKYEDIGNIDN
CYYDNIRNIKEIGIFSKNLFDTMSNELRKKNFVLNIGGDHGVAFSSILSS
LQMYQNLRVIWIDAHGDINIPETSPSGNYHGMTLAHTLGLFKKKVPYFEW
SENLTYLKPENTAIIGIRDIDAYEKIILKKCNINYYTIFDIEKNGIYNTI
CTALEKIDPNSNCPIHISLDIDSVDNVFAPGTGTVAKGGLNYREINLLMK
ILAETKRVVSMDLVEYNPSLDEVDKKVHGDSLPILDNATKTGKLCLELIA
RVLGYDIV
Ligand information
Ligand IDFB6
InChIInChI=1S/C7H16BNO4/c1-7(9,6(10)11)4-2-3-5-8(12)13/h12-13H,2-5,9H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyVJCNFQNUKLFMMR-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2B(CCCCC(C)(C(=O)O)N)(O)O
ACDLabs 12.01O=C(O)C(N)(CCCCB(O)O)C
CACTVS 3.370C[C@](N)(CCCCB(O)O)C(O)=O
CACTVS 3.370C[C](N)(CCCCB(O)O)C(O)=O
FormulaC7 H16 B N O4
Name6-(dihydroxyboranyl)-2-methyl-L-norleucine
ChEMBL
DrugBank
ZINCZINC000170145026
PDB chain3sl1 Chain A Residue 414 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sl1 Binding of alpha , alpha-disubstituted amino acids to arginase suggests new avenues for inhibitor design.
Resolution1.902 Å
Binding residue
(original residue number in PDB)		D216 H218 D220 S229 H233 G234 D274 D323 D325
Binding residue
(residue number reindexed from 1)		D113 H115 D117 S126 H130 G131 D171 D220 D222
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.59,Kd=260uM
Enzymatic activity
Catalytic site (original residue number in PDB) H193 D216 H218 D220 H233 D323 D325 E368
Catalytic site (residue number reindexed from 1) H90 D113 H115 D117 H130 D220 D222 E265
Enzyme Commision number 3.5.3.1: arginase.
Gene Ontology
Molecular Function
GO:0004053 arginase activity
GO:0016787 hydrolase activity
GO:0030145 manganese ion binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0000050 urea cycle
GO:0006525 arginine metabolic process
GO:0019547 arginine catabolic process to ornithine
Cellular Component
GO:0005737 cytoplasm
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:3sl1, PDBe:3sl1, PDBj:3sl1
PDBsum3sl1
PubMed21728378
UniProtQ8I384|ARGI_PLAF7 Arginase (Gene Name=ARG)

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