Structure of PDB 7dan Chain C Binding Site BS05

Receptor Information
>7dan Chain C (length=636) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLQRIVRVSLEHPTSAVCVAGVETLVDIYGSVPEGTEMFEVYGTPGVDI
YISPNMERGRERADTRRWRFDATLEIIVVMNSPSNDLNDSHVQISYHSSH
EPLPLAYAVLYLTCVDISLDCDLNCEDKRQWVWGPSGYGGILLVNCDRDD
PSCDDNCDQHVHCLQDLEDMSVMVLRTQGPAALFDDHKLVLHTSSYDAKR
AQVFHICGPEDVCEAYRHVLGQDKVSYEVPRLHGDEERFFVEGLSFPDAG
FTGLISFHVTLLDDSASPIFTDTVVFRVAPWIMTPSTLPPLEVYVCRVRN
NTCFVDAVAELARKAGCKLTICPQRWIQDEMELGYVQAPHKTLPVVFDSP
RNGELQDFPYKRILGPDFGYVTREPRDSGLDSFGNLEVSPPVVANGKEYP
LGRILIGGNLPGRVTQVVRDFLHAQKVQPPVELFVDWLAVGHVDEFLSFV
PAPDGKGFRMLLASPGACFKLFQEKQKCGHGRALLFQGVVDDEQVKTISI
NQVLSNKDLINYNKFVQSCIDWNREVLKRELGLAECDIIDIPQLFKTERK
KATAFFPDLVNMLVLGKHLGIPKPFGPIINGCCCLEEKVRSLLEPLGLHC
TFIDDFTPYHMLHGEVHCGTNVCRKPFSFKWWNMVP
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 chain7dan Chain C Residue 905 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7dan Structures of human peptidylarginine deiminase type III provide insights into substrate recognition and inhibitor design.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		D168 D176
Binding residue
(residue number reindexed from 1)		D158 D166
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:7dan, PDBe:7dan, PDBj:7dan
PDBsum7dan
PubMed33971157
UniProtQ9ULW8|PADI3_HUMAN Protein-arginine deiminase type-3 (Gene Name=PADI3)

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