Structure of PDB 1snk Chain A Binding Site BS01

Receptor Information
>1snk Chain A (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQ
NLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPT
GKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYY
DESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKN
NACGIANLASFPKM
Ligand information
Ligand IDMYE
InChIInChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1
InChIKeyUEDKSAKLZBMNMA-ROUUACIJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccc(Br)cc1)C=O
CACTVS 3.341CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(Br)cc1)C=O
OpenEye OEToolkits 1.5.0CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccc(cc1)Br
OpenEye OEToolkits 1.5.0CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(cc1)Br
ACDLabs 10.04Brc1ccc(cc1)COC(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C
FormulaC20 H29 Br N2 O4
NameN2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE
ChEMBL
DrugBankDB04234
ZINCZINC000012504234
PDB chain1snk Chain A Residue 1 [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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PDB1snk Exploration of the P(2)-P(3) SAR of aldehyde cathepsin K inhibitors
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G23 C25 N60 D61 G65 G66 Y67 L160 H162
Binding residue
(residue number reindexed from 1)		G22 C24 N59 D60 G64 G65 Y66 L159 H161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.60,IC50=0.25nM
BindingDB: IC50=0.250000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H162 N182
Catalytic site (residue number reindexed from 1) Q18 C24 H161 N181
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:1snk, PDBe:1snk, PDBj:1snk
PDBsum1snk
PubMed15177446
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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