Structure of PDB 4fck Chain A Binding Site BS01

Receptor Information
>4fck Chain A (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPF
ADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAI
GSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGK
IPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDR
LGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYR
EGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFG
LAREGNHKPIDYLN
Ligand information
Ligand IDGPA
InChIInChI=1S/C4H10N4O2/c5-2(3(9)10)1-8-4(6)7/h2H,1,5H2,(H,9,10)(H4,6,7,8)/t2-/m0/s1
InChIKeyXNBJHKABANTVCP-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@@H](CNC(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CNC(=[N@H])N
CACTVS 3.341N[CH](CNC(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0[H]N=C(N)NCC(C(=O)O)N
FormulaC4 H10 N4 O2
Name2-AMINO-3-GUANIDINO-PROPIONIC ACID
ChEMBLCHEMBL20667
DrugBank
ZINCZINC000002384694
PDB chain4fck Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4fck Binding of the unreactive substrate analog L-2-amino-3-guanidinopropionic acid (dinor-L-arginine) to human arginase I.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H126 D128 S137 D183 T246
Binding residue
(residue number reindexed from 1)		H121 D123 S132 D178 T241
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=1.26,Ki~55mM
Enzymatic activity
Catalytic site (original residue number in PDB) H101 D124 H126 D128 H141 D232 D234 E277
Catalytic site (residue number reindexed from 1) H96 D119 H121 D123 H136 D227 D229 E272
Enzyme Commision number 3.5.3.1: arginase.
Gene Ontology
Molecular Function
GO:0004053 arginase activity
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0016813 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0000050 urea cycle
GO:0002250 adaptive immune response
GO:0006525 arginine metabolic process
GO:0006527 arginine catabolic process
GO:0009624 response to nematode
GO:0019547 arginine catabolic process to ornithine
GO:0042130 negative regulation of T cell proliferation
GO:0042832 defense response to protozoan
GO:0045087 innate immune response
GO:0046007 negative regulation of activated T cell proliferation
GO:0060336 negative regulation of type II interferon-mediated signaling pathway
GO:0070965 positive regulation of neutrophil mediated killing of fungus
GO:2000552 negative regulation of T-helper 2 cell cytokine production
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0035578 azurophil granule lumen
GO:0035580 specific granule lumen

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4fck, PDBe:4fck, PDBj:4fck
PDBsum4fck
PubMed22869115
UniProtP05089|ARGI1_HUMAN Arginase-1 (Gene Name=ARG1)

[Back to BioLiP]