Structure of PDB 1nlj Chain B Binding Site BS01

Receptor Information
>1nlj Chain B (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSP
QNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNP
TGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVY
YDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNK
NNACGIANLASFPKM
Ligand information
Ligand ID2CA
InChIInChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
InChIKeyVBPPNJCVXGAZDD-PMACEKPBSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ncccc1)N4CC(=O)C(NC(=O)C(NC(=O)c3oc2ccccc2c3)CC(C)C)CCC4
CACTVS 3.341CC(C)C[C@H](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3CCCN(CC3=O)[S](=O)(=O)c4ccccn4
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC1CCCN(CC1=O)S(=O)(=O)c2ccccn2)NC(=O)c3cc4ccccc4o3
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@H]1CCC[N@](CC1=O)S(=O)(=O)c2ccccn2)NC(=O)c3cc4ccccc4o3
CACTVS 3.341CC(C)C[CH](NC(=O)c1oc2ccccc2c1)C(=O)N[CH]3CCCN(CC3=O)[S](=O)(=O)c4ccccn4
FormulaC26 H30 N4 O6 S
NameBENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE
ChEMBLCHEMBL286364
DrugBankDB03642
ZINCZINC000003934226
PDB chain1nlj Chain B 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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PDB1nlj Azepanone-Based Inhibitors of Human and Rat Cathepsin K
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 G65 G66 Y67 A137 L160 N161 H162 W184
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 G65 G66 Y67 A137 L160 N161 H162 W184
Annotation score1
Binding affinityBindingDB: Ki=0.16nM,IC50=70nM
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:1nlj, PDBe:1nlj, PDBj:1nlj
PDBsum1nlj
PubMed11311061
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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