Structure of PDB 4ixu Chain A Binding Site BS03
Receptor Information
>4ixu Chain A (length=306) Species:
9606
(Homo sapiens) [
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HSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSF
TPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLA
IGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQD
KVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDID
RLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTY
REGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSF
GQTREG
Ligand information
Ligand ID
38I
InChI
InChI=1S/C20H30BCl2N2O5/c22-17-6-3-13(9-18(17)23)12-25-15-4-5-16(25)11-14(10-15)20(24,19(26)27)7-1-2-8-21(28,29)30/h3,6,9,14-16,28-30H,1-2,4-5,7-8,10-12,24H2,(H,26,27)/q-1/t14-,15+,16-,20-/m1/s1
InChIKey
KCKQBVVBSIZAMB-UIVXKWKOSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
[B-](CCCCC(C1CC2CCC(C1)N2Cc3ccc(c(c3)Cl)Cl)(C(=O)O)N)(O)(O)O
CACTVS 3.370
N[C@](CCCC[B-](O)(O)O)(C1C[C@H]2CC[C@@H](C1)N2Cc3ccc(Cl)c(Cl)c3)C(O)=O
ACDLabs 12.01
O=C(O)C(N)(C2CC3N(Cc1ccc(Cl)c(Cl)c1)C(C2)CC3)CCCC[B-](O)(O)O
OpenEye OEToolkits 1.7.6
[B-](CCCC[C@@](C1C[C@H]2CC[C@@H](C1)N2Cc3ccc(c(c3)Cl)Cl)(C(=O)O)N)(O)(O)O
CACTVS 3.370
N[C](CCCC[B-](O)(O)O)(C1C[CH]2CC[CH](C1)N2Cc3ccc(Cl)c(Cl)c3)C(O)=O
Formula
C20 H30 B Cl2 N2 O5
Name
{(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-)
ChEMBL
DrugBank
ZINC
ZINC000263620640
PDB chain
4ixu Chain A Residue 406 [
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Receptor-Ligand Complex Structure
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PDB
4ixu
Synthesis of quaternary alpha-amino acid-based arginase inhibitors via the Ugi reaction.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
D143 H145 D147 N149 S156 H160 G161 D202 D251
Binding residue
(residue number reindexed from 1)
D120 H122 D124 N126 S133 H137 G138 D179 D228
Annotation score
1
Binding affinity
MOAD
: ic50=23nM
PDBbind-CN
: -logKd/Ki=7.64,IC50=23nM
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:4ixu
,
PDBe:4ixu
,
PDBj:4ixu
PDBsum
4ixu
PubMed
23886684
UniProt
P78540
|ARGI2_HUMAN Arginase-2, mitochondrial (Gene Name=ARG2)
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