Structure of PDB 1jmj Chain A Binding Site BS01

Receptor Information

>1jmj Chain A (length=397) Species: 9606 (Homo sapiens)

LDLEKIFSEDDLQLFHGKSRIQRLNILNAKFAFNLYRVLKDQVNTFDNIF
IAPVGISTAMGMISLGLKGETHEQVHSILHFKDFVNASSKYEITTIHNLF
RKLTHRLFRRNFGYTLRSVNDLYIQKQFPILLDFKTKVREYYFAEAQIAD
FSDPAFISKTNNHIMKLTKGLIKDALENIDPATQMMILNCIYFKGSWVNK
FPVEMTHNHNFRLNEREVVKVSMMQTKGNFLAANDQELDCDILQLEYVGG
ISMLIVVPHKMSGMKTLEAQLTPRVVERWQKSMTNRTREVLLPKFKLEKN
YNLVESLKLMGIRMLFDKNGNMAGISDQRIAIDLFKHQGTITVNEEGTQA
TTVTTVGFMPLSTQVRFTVDRPFLFLIYEHRTSCLLFMGRVANPSRS

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 1jmj Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1jmj Crystal structures of native and thrombin-complexed heparin cofactor II reveal a multistep allosteric mechanism.
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): H290 H292
• Binding residue (residue number reindexed from 1): H207 H209
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0004866 endopeptidase inhibitor activity
• GO:0004867 serine-type endopeptidase inhibitor activity
• GO:0005515 protein binding
• GO:0008201 heparin binding

Biological Process

• GO:0006935 chemotaxis
• GO:0007596 blood coagulation
• GO:0010466 negative regulation of peptidase activity

Cellular Component

• GO:0005576 extracellular region
• GO:0005615 extracellular space
• GO:0005788 endoplasmic reticulum lumen
• GO:0070062 extracellular exosome

External links

• PDB: RCSB:1jmj, PDBe:1jmj, PDBj:1jmj
• PDBsum: 1jmj
• PubMed: 12169660
• UniProt: P05546|HEP2_HUMAN Heparin cofactor 2 (Gene Name=SERPIND1)