Structure of PDB 2j4i Chain A Binding Site BS02

Receptor Information
>2j4i Chain A (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRF
KVRVGDRNTEQEGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRM
NVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVD
RNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGI
VSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
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 chain2j4i Chain A Residue 1246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2j4i Structure- and Property-Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Acyclic Alanyl Amides as P4 Motifs.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D70 N72 Q75 E80
Binding residue
(residue number reindexed from 1)		D56 N58 Q61 E64
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H42 D86 Q180 G181 D182 S183 G184
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2j4i, PDBe:2j4i, PDBj:2j4i
PDBsum2j4i
PubMed16982190
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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