Structure of PDB 6pxf Chain A Binding Site BS03

Receptor Information
>6pxf Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLAP
QNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNP
TGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVY
YDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNK
NNACGIANLASFPKM
Ligand information
Ligand IDJ0V
InChIInChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)
InChIKeyUJCACMLMPLLRGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2c(oc1S(=O)(=O)O)-c3ccc4c(c3C(=O)C2=O)CCCC4(C)C
ACDLabs 12.01c3c4c1c(c(C)c(o1)S(=O)(=O)O)C(=O)C(=O)c4c2c(C(C)(CCC2)C)c3
CACTVS 3.385Cc1c(oc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[S](O)(=O)=O
FormulaC19 H18 O6 S
Name1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid
ChEMBLCHEMBL1621346
DrugBank
ZINCZINC000006069214
PDB chain6pxf Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pxf Structure of human Cathepsin K with an ectosteric inhibitor at 1.85 Angstrom resolution
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R79 K103 K106
Binding residue
(residue number reindexed from 1)		R79 K103 K106
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H162 N182
Catalytic site (residue number reindexed from 1) Q19 C25 H162 N182
Enzyme Commision number 3.4.22.38: cathepsin K.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:6pxf, PDBe:6pxf, PDBj:6pxf
PDBsum6pxf
PubMed
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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