Structure of PDB 1mem Chain A Binding Site BS01

Receptor Information
>1mem 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]
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSP
QNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNP
TGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVY
YDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNK
NNACGIANLASFPKM
Ligand information
Ligand ID0D6
InChIInChI=1S/C28H40N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,22,24,26,29H,13-21H2,1-2H3,(H,30,33)(H,31,34)/t24-,26-/m0/s1
InChIKeyGZQYXFWTRHRNKT-AHWVRZQESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCNCC3
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCNCC3
CACTVS 3.370CC(C)C[CH](NC(=O)N1CCNCC1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
ACDLabs 12.01O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)CC(C)C)N3CCNCC3
FormulaC28 H40 N4 O4 S
NameN-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide;
APC3328
ChEMBL
DrugBank
ZINCZINC000084718847
PDB chain1mem Chain A Residue 280 [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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PDB1mem Crystal structure of human cathepsin K complexed with a potent inhibitor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 D61 G64 G65 G66 Y67 L157 N158 H159 W177
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 D61 G64 G65 G66 Y67 L160 N161 H162 W184
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.94,Ki=11.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H159 N175
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:1mem, PDBe:1mem, PDBj:1mem
PDBsum1mem
PubMed9033587
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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