Structure of PDB 4ie3 Chain A Binding Site BS03

Receptor Information
>4ie3 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 ID1EE
InChIInChI=1S/C13H28BN2O6/c15-13(12(18)19,5-1-2-7-14(20,21)22)6-10-16-8-3-11(17)4-9-16/h11,17,20-22H,1-10,15H2,(H,18,19)/q-1/t13-/m1/s1
InChIKeyBEHPULZVRPBIEQ-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[C@](CCCC[B-](O)(O)O)(CCN1CC[C@@H](O)CC1)C(O)=O
CACTVS 3.370N[C](CCCC[B-](O)(O)O)(CCN1CC[CH](O)CC1)C(O)=O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O
ACDLabs 12.01O=C(O)C(N)(CCN1CCC(O)CC1)CCCC[B-](O)(O)O
OpenEye OEToolkits 1.7.6[B-](CCCCC(CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O
FormulaC13 H28 B N2 O6
Name[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
ChEMBL
DrugBank
ZINCZINC000206367558
PDB chain4ie3 Chain A Residue 405 [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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PDB4ie3 2-Substituted-2-amino-6-boronohexanoic acids as arginase inhibitors.
Resolution2.3522 Å
Binding residue
(original residue number in PDB)		D143 H145 D147 N149 S156 H160 D202 D251
Binding residue
(residue number reindexed from 1)		D120 H122 D124 N126 S133 H137 D179 D228
Annotation score1
Binding affinityMOAD: ic50=980nM
PDBbind-CN: -logKd/Ki=6.01,IC50=980nM
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:4ie3, PDBe:4ie3, PDBj:4ie3
PDBsum4ie3
PubMed23453840
UniProtP78540|ARGI2_HUMAN Arginase-2, mitochondrial (Gene Name=ARG2)

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