Structure of PDB 4i06 Chain A Binding Site BS03

Receptor Information
>4i06 Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSF
TPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLA
IGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQD
KVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDID
RLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTY
REGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSF
GQTREG
Ligand information
Ligand IDX8A
InChIInChI=1S/C14H30BN2O5/c1-16-14(13(18)19,7-3-4-9-15(20,21)22)8-12-17-10-5-2-6-11-17/h16,20-22H,2-12H2,1H3,(H,18,19)/q-1/t14-/m1/s1
InChIKeyXUSDRKPOXSYXRQ-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
ACDLabs 12.01O=C(O)C(NC)(CCN1CCCCC1)CCCC[B-](O)(O)O
CACTVS 3.370CN[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)NC)(O)(O)O
OpenEye OEToolkits 1.7.6[B-](CCCCC(CCN1CCCCC1)(C(=O)O)NC)(O)(O)O
FormulaC14 H30 B N2 O5
Name[(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
ChEMBL
DrugBank
ZINCZINC000206367263
PDB chain4i06 Chain A Residue 406 [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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PDB4i06 Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H120 D143 H145 D147 S156 H160 G161 D202 D251
Binding residue
(residue number reindexed from 1)		H97 D120 H122 D124 S133 H137 G138 D179 D228
Annotation score1
Binding affinityMOAD: ic50=67nM
PDBbind-CN: -logKd/Ki=7.17,IC50=67nM
Enzymatic activity
Catalytic site (original residue number in PDB) H120 D143 H145 D147 H160 D251 D253 E296
Catalytic site (residue number reindexed from 1) H97 D120 H122 D124 H137 D228 D230 E273
Enzyme Commision number 3.5.3.1: arginase.
Gene Ontology
Molecular Function
GO:0004053 arginase activity
GO:0016813 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines
GO:0046872 metal ion binding
Biological Process
GO:0006525 arginine metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4i06, PDBe:4i06, PDBj:4i06
PDBsum4i06
PubMed23472952
UniProtP78540|ARGI2_HUMAN Arginase-2, mitochondrial (Gene Name=ARG2)

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