Structure of PDB 3mmr Chain A Binding Site BS03

Receptor Information
>3mmr 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 IDABH
InChIInChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/t5-/m0/s1
InChIKeyBLVGFZFOWWBCCZ-YFKPBYRVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@@H](CCCC[B-](O)(O)O)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCCC[B-](O)(O)O
OpenEye OEToolkits 1.5.0[B-](CCCCC(C(=O)O)N)(O)(O)O
OpenEye OEToolkits 1.5.0[B-](CCCC[C@@H](C(=O)O)N)(O)(O)O
CACTVS 3.341N[CH](CCCC[B-](O)(O)O)C(O)=O
FormulaC6 H15 B N O5
Name2(S)-AMINO-6-BORONOHEXANOIC ACID
ChEMBL
DrugBankDB01983
ZINCZINC000169748469
PDB chain3mmr Chain A Residue 551 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3mmr Crystal structure of arginase from Plasmodium falciparum and implications for L-arginine depletion in malarial infection .
Resolution2.14 Å
Binding residue
(original residue number in PDB)		D216 H218 D220 S229 H233 G234 D274 D323 E368
Binding residue
(residue number reindexed from 1)		D113 H115 D117 S126 H130 G131 D171 D220 E265
Annotation score2
Binding affinityMOAD: Kd=11uM
PDBbind-CN: -logKd/Ki=4.96,Kd=11uM
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
View graph for
Cellular Component
External links
PDB RCSB:3mmr, PDBe:3mmr, PDBj:3mmr
PDBsum3mmr
PubMed20527960
UniProtQ8I384|ARGI_PLAF7 Arginase (Gene Name=ARG)

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