Structure of PDB 7d8n Chain A Binding Site BS04

Receptor Information
>7d8n Chain A (length=625) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLQRIVRVSLEHPTSAVCVAGVETLVDIYGSVPEGTEMFEVYGTPGVDIY
ISRFDATLEIIVVMNSPSNDLNDSHVQISYHSSHEPLPLAYAVLYLTCVD
ISLDCDLNCEGRVDKRQWVWGPSGYGGILLVNCDRDDPSCDVQDNCDQHV
HCLQDLEDMSVMVLRTQGPAALFDDHKLVLHTSSYDAKRAQVFHICGPED
VCEAYRHVLGQDKVSYEVPRLHGDEERFFVEGLSFPDAGFTGLISFHVTL
LDDSNEDFSASPIFTDTVVFRVAPWIMTPSTLPPLEVYVCRVRNNTCFVD
AVAELARKAGCKLTICPQAENRNDRWIQDEMELGYVQAPHKTLPVVFDSP
RNGELQDFPYKRILGPDFGYVTREPRDRLDSFGNLEVSPPVVANGKEYPL
GRILIGGNLPGSSGRRVTQVVRDFLHAQKVQPPVELFVDWLAVGHVDEFL
SFVPAPDGKGFRMLLASPGACFKLFQEKQKCGHGRALLFQGVVDKTISIN
QVLSNKDLINYNKFVQSCIDWNREVLKRELGLAECDIIDIPQLFKTERKK
ATAFFPDLVNMLVLGKHLGIPKPFGPIINGCCCLEEKVRSLLEPLGLHCT
FIDDFTCGTNVCRKPFSFKWWNMVP
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 chain7d8n Chain A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7d8n Structures of human peptidylarginine deiminase type III provide insights into substrate recognition and inhibitor design.
Resolution2.753 Å
Binding residue
(original residue number in PDB)		N153 D155 D157 D165 D176 D179
Binding residue
(residue number reindexed from 1)		N132 D134 D136 D144 D155 D158
Annotation score1
Enzymatic activity
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
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7d8n, PDBe:7d8n, PDBj:7d8n
PDBsum7d8n
PubMed33971157
UniProtQ9ULW8|PADI3_HUMAN Protein-arginine deiminase type-3 (Gene Name=PADI3)

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