Structure of PDB 4ixv Chain A Binding Site BS03

Receptor Information
>4ixv 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 IDXA1
InChIInChI=1S/C18H29BClN2O5/c20-16-5-3-14(4-6-16)13-22-11-7-15(8-12-22)18(21,17(23)24)9-1-2-10-19(25,26)27/h3-6,15,25-27H,1-2,7-13,21H2,(H,23,24)/q-1/t18-/m1/s1
InChIKeyZRLSZURFUKVIRB-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[B-](CCCCC(C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O)O)N)(O)(O)O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O)O)N)(O)(O)O
CACTVS 3.370N[C@](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C(O)=O
CACTVS 3.370N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C(O)=O
ACDLabs 12.01O=C(O)C(N)(C2CCN(Cc1ccc(Cl)cc1)CC2)CCCC[B-](O)(O)O
FormulaC18 H29 B Cl N2 O5
Name{(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
ChEMBL
DrugBank
ZINCZINC000205772097
PDB chain4ixv 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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PDB4ixv Synthesis of quaternary alpha-amino acid-based arginase inhibitors via the Ugi reaction.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D143 H145 D147 S155 S156 H160 G161 D202 D251 E296
Binding residue
(residue number reindexed from 1)		D120 H122 D124 S132 S133 H137 G138 D179 D228 E273
Annotation score1
Binding affinityMOAD: ic50=240nM
PDBbind-CN: -logKd/Ki=6.62,IC50=240nM
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:4ixv, PDBe:4ixv, PDBj:4ixv
PDBsum4ixv
PubMed23886684
UniProtP78540|ARGI2_HUMAN Arginase-2, mitochondrial (Gene Name=ARG2)

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