Structure of PDB 1au4 Chain A Binding Site BS01

Receptor Information
>1au4 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 IDINP
InChIInChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26-,27+/m0/s1
InChIKeyYCGCXDDZHQMZQY-GMQQYTKMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCc1ccncc1)NC(C(=O)NC3C(=O)CN(CC(NC(=O)OCc2ccccc2)CC(C)C)C3)CC(C)C
CACTVS 3.341CC(C)C[CH](CN1C[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)CC(CN1CC(C(=O)C1)NC(=O)C(CC(C)C)NC(=O)OCc2ccncc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C[N@]1C[C@H](C(=O)C1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)NC(=O)OCc3ccccc3
CACTVS 3.341CC(C)C[C@@H](CN1C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc3ccccc3
FormulaC31 H43 N5 O6
Name4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N;
PYRROLIDINONE
ChEMBL
DrugBank
ZINCZINC000084541645
PDB chain1au4 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1au4 Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q19 Q21 G23 C25 W26 D61 G65 G66 Y67 N161 A163 W184
Binding residue
(residue number reindexed from 1)		Q19 Q21 G23 C25 W26 D61 G65 G66 Y67 N161 A163 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1au4, PDBe:1au4, PDBj:1au4
PDBsum1au4
PubMed9733481
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

[Back to BioLiP]