Structure of PDB 2r6n Chain A Binding Site BS01

Receptor Information
>2r6n Chain A (length=216) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLS
PQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYN
PTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGV
YYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARN
KNNACGIANLASFPKM
Ligand information
Ligand IDCKE
InChIInChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3
InChIKeyGCJSOJRPNOWSEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1cc2cc(n(c2nc1CN)C3CCCCC3)Cc4ccc(cc4)N5CCN(C)CC5
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccc(cc2)Cc3cc4cnc(nc4n3C5CCCCC5)CN
CACTVS 3.341CN1CCN(CC1)c2ccc(Cc3cc4cnc(CN)nc4n3C5CCCCC5)cc2
FormulaC25 H34 N6
Name1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
ChEMBL
DrugBankDB07563
ZINCZINC000016052509
PDB chain2r6n Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2r6n Novel scaffold for cathepsin K inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G23 C25 G64 G65 G66 Y67 N161
Binding residue
(residue number reindexed from 1)		G24 C26 G65 G66 G67 Y68 N162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,IC50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H162 N182
Catalytic site (residue number reindexed from 1) Q20 C26 H163 N183
Enzyme Commision number 3.4.22.38: cathepsin K.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2r6n, PDBe:2r6n, PDBj:2r6n
PDBsum2r6n
PubMed17911019
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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