Structure of PDB 2bq6 Chain B Binding Site BS01

Receptor Information

>2bq6 Chain B (length=234) Species: 9606 (Homo sapiens)

IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRF
KVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITF
RMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPY
VDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVT
GIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT

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: 2bq6 Chain B Residue 1245

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2bq6 Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): D70 N72 Q75 E76 E80
• Binding residue (residue number reindexed from 1): D56 N58 Q61 E62 E66
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D102 Q192 G193 D194 S195 G196
• Catalytic site (residue number reindexed from 1): H42 D88 Q182 G183 D184 S185 G186
• Enzyme Commision number: 3.4.21.6: coagulation factor Xa.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:2bq6, PDBe:2bq6, PDBj:2bq6
• PDBsum: 2bq6
• PubMed: 15999990
• UniProt: P00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)