Structure of PDB 4n2e Chain A Binding Site BS02

Receptor Information
>4n2e Chain A (length=653) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RERTVRLQYGSRVEAVYVLGTYLWTDVYSAAPAGAQTFSLKHSEHVWVEV
VRDGEAEEVATNGKQRWLLSPSTTLRVTMSQASTEASSDKVTVNYYDEEG
SIPIDQAGLFLTAIEISLDVNADRDGVVEKNNPKKASWTWGPEGQGAILL
VNCDRETPWLPKEDCRDEKVYSKEDLKDMSQMILRTKGPDRLPAGYEIVL
YISMSDSDKVGVFYVENPFFGQRYIHILGRRKLYHVVKYTGGSAELLFFV
EGLCFPDEGFSGLVSIHVSLLEYMAQDIPLTPIFTDTVIFRIAPWIMTPN
ILPPVSVFVCCMKDNYLFLKEVKNLVEKTNCELKVCFDRWIQDEIEFGYI
EAPHKGFPVVLDSPRPVKELLGPDFGYVTREPLFESVTSLDSFGNLEVSP
PVTVNGKTYPLGRILIGSSFPLSGGRRMTKVVRDFLKAQQVQAPVELYSD
WLTVGHVDEFMSFVPIPGTKKFLLLMASTSACYKLFREKQKDGHGEAIMF
KGLGGMSSKRITINKILSNESLVQENLYFQRCLDWNRDILKKELGLTEQD
IIDLPALFKMDEDHRARAFFPNMVNMIVLDKDLGIPKPFGPQVEEECCLE
MHVRGLLEPLGLECTFIDDISAYHKFLGEVHCGTNVRRKPFTFKWWHMVP
SRR
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4n2e Chain A Residue 706 [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]
PDB4n2e Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Resolution1.858 Å
Binding residue
(original residue number in PDB)		D166 D169 K171
Binding residue
(residue number reindexed from 1)		D164 D167 K169
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D351 H471 D473 C647
Catalytic site (residue number reindexed from 1) D343 H456 D458 C632
Enzyme Commision number 3.5.3.15: protein-arginine deiminase.
Gene Ontology
Molecular Function
GO:0004668 protein-arginine deiminase activity
GO:0005509 calcium ion binding
GO:0016787 hydrolase activity
GO:0030331 nuclear estrogen receptor binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0140794 histone arginine deiminase activity
GO:0140798 histone H3R26 arginine deiminase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0021762 substantia nigra development
GO:0030520 estrogen receptor signaling pathway
GO:0045815 transcription initiation-coupled chromatin remodeling
GO:0070100 negative regulation of chemokine-mediated signaling pathway
GO:1901624 negative regulation of lymphocyte chemotaxis
GO:1990830 cellular response to leukemia inhibitory factor
Cellular Component
GO:0000791 euchromatin
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0035578 azurophil granule lumen
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4n2e, PDBe:4n2e, PDBj:4n2e
PDBsum4n2e
PubMed25621824
UniProtQ9Y2J8|PADI2_HUMAN Protein-arginine deiminase type-2 (Gene Name=PADI2)

[Back to BioLiP]