Structure of PDB 1au2 Chain A Binding Site BS01

Receptor Information
>1au2 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 IDPOS
InChIInChI=1S/C27H32N4O6S/c1-19(2)16-25(31-26(33)20-12-14-28-15-13-20)27(34)29-17-21(32)18-30-38(35,36)24-10-8-23(9-11-24)37-22-6-4-3-5-7-22/h3-15,19,21,25,30,32H,16-18H2,1-2H3,(H,29,34)(H,31,33)/t21-,25+/m1/s1
InChIKeyRNXGMLBGKGGGPZ-BWKNWUBXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](NC(=O)c1ccncc1)C(=O)NC[CH](O)CN[S](=O)(=O)c2ccc(Oc3ccccc3)cc2
ACDLabs 10.04O=C(NC(C(=O)NCC(O)CNS(=O)(=O)c2ccc(Oc1ccccc1)cc2)CC(C)C)c3ccncc3
CACTVS 3.341CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)NC[C@@H](O)CN[S](=O)(=O)c2ccc(Oc3ccccc3)cc2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NCC(CNS(=O)(=O)c1ccc(cc1)Oc2ccccc2)O)NC(=O)c3ccncc3
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NC[C@H](CNS(=O)(=O)c1ccc(cc1)Oc2ccccc2)O)NC(=O)c3ccncc3
FormulaC27 H32 N4 O6 S
Name1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL
ChEMBL
DrugBank
ZINCZINC000003870503
PDB chain1au2 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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PDB1au2 Structure and Design of Potent and Selective Cathepsin K Inhibitors
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N18 Q19 G20 G23 C25 G66 Y67 M68 L160 N161 H162 W184
Binding residue
(residue number reindexed from 1)		N18 Q19 G20 G23 C25 G66 Y67 M68 L160 N161 H162 W184
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,Ki=13nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1au2, PDBe:1au2, PDBj:1au2
PDBsum1au2
PubMed
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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