Structure of PDB 7dan Chain A Binding Site BS02

Receptor Information
>7dan Chain A (length=635) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLQRIVRVSLEHPTSAVCVAGVETLVDIYGSVPEGTEMFEVYGTPGVDI
YISPNMERGRERADTRRWRFDATLEIIVVMNSPSNDLNDSHVQISYHSSH
EPLPLAYAVLYLTCVDISLDCDLNCEDKRQWVWGPSGYGGILLVNCDRDD
PSCDQDNCDQHVHCLQDLEDMSVMVLRTQGPAALFDDHKLVLHTSSYDAK
RAQVFHICGPEDVCEAYRHVLGQDKVSYEVPRLHGDEERFFVEGLSFPDA
GFTGLISFHVTLLDDSNASPIFTDTVVFRVAPWIMTPSTLPPLEVYVCRV
RNNTCFVDAVAELARKAGCKLTICPRWIQDEMELGYVQAPHKTLPVVFDS
PRNGELQDFPYKRILGPDFGYVTREPRVSGLDSFGNLEVSPPVVANGKEY
PLGRILIGGNLPGRVTQVVRDFLHAQKVQPPVELFVDWLAVGHVDEFLSF
VPAPDGKGFRMLLASPGACFKLFQEKQKCGHGRALLFQGVVDDVKTISIN
QVLSNKDLINYNKFVQSCIDWNREVLKRELGLAECDIIDIPQLFKTERKK
ATAFFPDLVNMLVLGKHLGIPKPFGPIINGCCCLEEKVRSLLEPLGLHCT
FIDDFTPYHMLHGEVHCGTNVCRKPFSFKWWNMVP
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 A Residue 902 [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]
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)		N153 D155 D157 D165 D176 D179
Binding residue
(residue number reindexed from 1)		N145 D147 D149 D156 D167 D170
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)

[Back to BioLiP]