Structure of PDB 1au3 Chain A Binding Site BS01

Receptor Information
>1au3 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 IDPCM
InChIInChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27+/m0/s1
InChIKeyGXENQLUSOCKXDN-GMQQYTKMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]2CN(CC2=O)C(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC1CN(CC1=O)C(=O)C(CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH]2CN(CC2=O)C(=O)[CH](CC(C)C)NC(=O)OCc3ccccc3
ACDLabs 10.04O=C(N2CC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C2)C(NC(=O)OCc3ccccc3)CC(C)C
FormulaC32 H42 N4 O7
Name1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N
ChEMBL
DrugBankDB03405
ZINCZINC000014096696
PDB chain1au3 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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PDB1au3 Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G23 C25 W26 D61 G65 G66 Y67 A137 S138 N161 H162 W184
Binding residue
(residue number reindexed from 1)		G23 C25 W26 D61 G65 G66 Y67 A137 S138 N161 H162 W184
Annotation score1
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:1au3, PDBe:1au3, PDBj:1au3
PDBsum1au3
PubMed9733481
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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