Structure of PDB 4x8g Chain A Binding Site BS02

Receptor Information
>4x8g Chain A (length=606) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGTLIRVTPEQPTHAVCVLGTLTQLDICSSAPEDCTSFSINASPGVVVDI
ASTWPLDPGVEVTLTMKVASGSTGDQKVQISYYPVKALLYLTGVEISLCA
DITRTGKVKPTAVKDQRTWTWGPCGQGAILLVNCDRDNLESSAMDCEDDE
VLDSEDLQDMSLMTLSTKTPKDFFTNHTLVLHVARSEMDKVRVFQATKCS
VVLGPKWPSHYLMVPGGKHNMDFYVEALAFPDTDFPGLITLTISLLDTSN
LELPEAVVFQDSVVFRVAPWIMTPNTQPPQEVYACFENEDFLKSVTTLAM
KAKCKLTIQDEMEIGYIQAPHKTLPVVFDSPRKRVMGPDFGYVTRISGLD
SFGNLEVSPPVTVRGKEYPLGRILFGDSCYPSNDSRQMHQALQDFLSAQQ
VQAPVKLYSDWLSVGHVDEFLSFVPAPDRKGFRLLLASPRSCYKLFQEQQ
NEGHGEALLFEGIKKKKQQKIKNILSNKTLREHNSFVERCIDWNRELLKR
ELGLAESDIIDIPQLFKLKEFSKAEAFFPNMVNMLVLGKHLGIPKPFGPV
INGRCCLEEKVCSLLEPLGLQCTFINDFFTYHIGEVHAGTNVRRKPFSFK
WWNMVP
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 chain4x8g Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x8g Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation.
Resolution3.29 Å
Binding residue
(original residue number in PDB)		N153 D155 D157 D165 D176 D179
Binding residue
(residue number reindexed from 1)		N133 D135 D137 D145 D156 D159
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D350 H471 D473 A645
Catalytic site (residue number reindexed from 1) D310 H416 D418 A588
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:0005515 protein binding
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0140794 histone arginine deiminase activity
GO:0140795 histone H3R2 arginine deiminase activity
GO:0140796 histone H3R8 arginine deiminase activity
GO:0140797 histone H3R17 arginine deiminase activity
GO:0140798 histone H3R26 arginine deiminase activity
Biological Process
GO:0006325 chromatin organization
GO:0006334 nucleosome assembly
GO:0006338 chromatin remodeling
GO:0019827 stem cell population maintenance
GO:0036211 protein modification process
GO:0043687 post-translational protein modification
GO:0045087 innate immune response
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4x8g, PDBe:4x8g, PDBj:4x8g
PDBsum4x8g
PubMed25622091
UniProtQ9UM07|PADI4_HUMAN Protein-arginine deiminase type-4 (Gene Name=PADI4)

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