Structure of PDB 1nug Chain B Binding Site BS02

Receptor Information
>1nug Chain B (length=679) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AALGVQSINWQTAFNRQAHHTDKFSSQELILRRGQNFQVLMIMNKGLGSN
ERLEFIVSTGPYPSESAMTKAVFPLSNGSSGGWSAVLQASNGNTLTISIS
SPASAPIGRYTMALQIFSQGGISSVKLGTFILLFNPWLNVDSVFMGNHAE
REEYVQEDAGIIFVGSTNRIGMIGWNFGQFEEDILSICLSILDRSLNFRR
DAATDVASRNDPKYVGRVLSAMINSNDDNGVLAGNWSGTYTGGRDPRSWD
GSVEILKNWKKSGLSPVRYGQCWVFAGTLNTALRSLGIPSRVITNFNSAH
DTDRNLSVDVYYDPMGNPLDKGSDSVWNFHVWNEGWFVRSDLGPSYGGWQ
VLDATPQERSQGVFQCGPASVIGVREGDVQLNFDMPFIFAEVNADRITWL
YDNTTGKQWKNSVNSHTIGRYISTKAVGSNARMDVTDKYKYPEGSDQERQ
VFQKALGKLLETEEQEPSIIGKLKVAGMLAVGKEVNLVLLLKNLSRDTKT
VTVNMTAWTIIYNGTLVHEVWKDSATMSLDPEEEAEHPIKISYAQYERYL
KSDNMIRITAVCKVPDESEVVVERDIILDNPTLTLEVLNEARVRKPVNVQ
MLFSNPLDEPVRDCVLMVEGSGLLLGNLKIDVPTLGPKERSRVRFDILPS
RSGTKQLLADFSCNKFPAIKAMLSIDVAE
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 chain1nug Chain B Residue 704 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nug Roles of Calcium Ions in the Activation and Activity of the Transglutaminase 3 Enzyme
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N393 S415 E443 E448
Binding residue
(residue number reindexed from 1)		N393 S415 E443 E448
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) W236 C272 H330 D353 Y525
Catalytic site (residue number reindexed from 1) W236 C272 H330 D353 Y512
Enzyme Commision number 2.3.2.13: protein-glutamine gamma-glutamyltransferase.
Gene Ontology
Molecular Function
GO:0003810 protein-glutamine gamma-glutamyltransferase activity
GO:0003824 catalytic activity
GO:0005198 structural molecule activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0018149 peptide cross-linking
GO:0030216 keratinocyte differentiation
GO:0031069 hair follicle morphogenesis
GO:0031424 keratinization
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm
GO:0031234 extrinsic component of cytoplasmic side of plasma membrane
GO:0032991 protein-containing complex
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1nug, PDBe:1nug, PDBj:1nug
PDBsum1nug
PubMed12679341
UniProtQ08188|TGM3_HUMAN Protein-glutamine gamma-glutamyltransferase E (Gene Name=TGM3)

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