Structure of PDB 5hp5 Chain A Binding Site BS02

Receptor Information
>5hp5 Chain A (length=669) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIEGRHMAPKRVVQLSLKMPTHAVCVVGVEAHVDIHSDVPKGANSFRVSG
SSGVEVFMVYNRTRVKEPIGKARWPLDTDADMVVSVGTASKELKDFKVRV
SYFGEQEDQALGRSVLYLTGVDISLEVDTGRTGKVKRSQGDKKTWRWGPE
GYGAILLVNCDRDNHRSAEPDLTHSWLMSLADLQDMSPMLLSCNGPDKLF
DSHKLVLNVPFSDSKRVRVFCARGGNSLSDYKQVLGPQCLSYEVERQPGE
QEIKFYVEGLTFPDADFLGLVSLSVSLVDPGTLPEVTLFTDTVGFRMAPW
IMTPNTQPPEELYVCRVMDTHGSNEKFLEDMSYLTLKANCKLTICPQVEN
RNDRWIQDEMEFGYIEAPHKSFPVVFDSPRNRGLKDFPYKRILGPDFGYV
TREIPLPGPSSLDSFGNLDVSPPVTVGGTEYPLGRILIGSSFPKSGGRQM
ARAVRNFLKAQQVQAPVELYSDWLSVGHVDEFLTFVPTSDQKGFRLLLAS
PSACLKLFQEKKEEGYGEAAQFDGLKHQAKRSINEMLADRHLQRDNLHAQ
KCIDWNRNVLKRELGLAESDIVDIPQLFFLKNFYAEAFFPDMVNMVVLGK
YLGIPKPYGPIINGRCCLEEKVQSLLEPLGLHCIFIDDYLSYHELQGEIH
CGTNVRRKPFPFKWWNMVP
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 chain5hp5 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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PDB5hp5 Monomeric Form of Peptidylarginine Deiminase Type I Revealed by X-ray Crystallography and Small-Angle X-ray Scattering
Resolution3.198 Å
Binding residue
(original residue number in PDB)		N153 D155 D157 D165 D176 D179
Binding residue
(residue number reindexed from 1)		N159 D161 D163 D171 D182 D185
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D352 H472 D474 C645
Catalytic site (residue number reindexed from 1) D358 H478 D480 C651
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:0046872 metal ion binding
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5hp5, PDBe:5hp5, PDBj:5hp5
PDBsum5hp5
PubMed27393304
UniProtQ9ULC6|PADI1_HUMAN Protein-arginine deiminase type-1 (Gene Name=PADI1)

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