Structure of PDB 1ayw Chain A Binding Site BS01
Receptor Information
>1ayw Chain A (length=215) Species:
9606
(Homo sapiens) [
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APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSP
QNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNP
TGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVY
YDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNK
NNACGIANLASFPKM
Ligand information
Ligand ID
IN3
InChI
InChI=1S/C29H33N5O6/c1-20(2)16-25(30-29(38)40-19-22-12-7-4-8-13-22)27(36)32-34-28(37)33-31-26(35)23-14-9-15-24(17-23)39-18-21-10-5-3-6-11-21/h3-15,17,20,25H,16,18-19H2,1-2H3,(H,30,38)(H,31,35)(H,32,36)(H2,33,34,37)/t25-/m0/s1
InChIKey
CEXWCIXCWCFUSI-VWLOTQADSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC(C)C[C@@H](C(=O)NNC(=O)NNC(=O)c1cccc(c1)OCc2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.341
CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2
ACDLabs 10.04
O=C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)c3cc(OCc2ccccc2)ccc3)CC(C)C
CACTVS 3.341
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2
OpenEye OEToolkits 1.5.0
CC(C)CC(C(=O)NNC(=O)NNC(=O)c1cccc(c1)OCc2ccccc2)NC(=O)OCc3ccccc3
Formula
C29 H33 N5 O6
Name
1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE
ChEMBL
CHEMBL340191
DrugBank
ZINC
ZINC000015283688
PDB chain
1ayw Chain A Residue 300 [
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Receptor-Ligand Complex Structure
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PDB
1ayw
Design of potent and selective human cathepsin K inhibitors that span the active site.
Resolution
2.4 Å
Binding residue
(original residue number in PDB)
N18 Q19 G20 G23 C25 G66 Y67 D158 L160 N161 H162 A163 W184 L209
Binding residue
(residue number reindexed from 1)
N18 Q19 G20 G23 C25 G66 Y67 D158 L160 N161 H162 A163 W184 L209
Annotation score
1
Binding affinity
BindingDB: Ki=27nM
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:1ayw
,
PDBe:1ayw
,
PDBj:1ayw
PDBsum
1ayw
PubMed
9405598
UniProt
P43235
|CATK_HUMAN Cathepsin K (Gene Name=CTSK)
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