Structure of PDB 2ftd Chain A Binding Site BS01

Receptor Information
>2ftd Chain A (length=215) Species: 9544 (Macaca mulatta) [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 IDILI
InChIInChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-13,15,17-18,20-22,32H,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+,22+/m1/s1
InChIKeyIJRITYSDIWFZKF-GBAJDQEWSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ncccc1)N4C(C=CC(NC(=O)C(NC(=O)c3oc2ccccc2c3)CC(C)C)C(O)C4)C
OpenEye OEToolkits 1.5.0CC1C=CC(C(CN1S(=O)(=O)c2ccccn2)O)NC(=O)C(CC(C)C)NC(=O)c3cc4ccccc4o3
OpenEye OEToolkits 1.5.0C[C@@H]1C=C[C@@H]([C@H](CN1S(=O)(=O)c2ccccn2)O)NC(=O)[C@H](CC(C)C)NC(=O)c3cc4ccccc4o3
CACTVS 3.341CC(C)C[CH](NC(=O)c1oc2ccccc2c1)C(=O)N[CH]3C=C[CH](C)N(C[CH]3O)[S](=O)(=O)c4ccccn4
CACTVS 3.341CC(C)C[C@H](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3C=C[C@@H](C)N(C[C@@H]3O)[S](=O)(=O)c4ccccn4
FormulaC27 H32 N4 O6 S
NameN-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000058638343
PDB chain2ftd Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ftd Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		Q19 C22 G23 C25 D61 G65 G66 Y67 M68 N161 W184
Binding residue
(residue number reindexed from 1)		Q19 C22 G23 C25 D61 G65 G66 Y67 M68 N161 W184
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.39,Ki=0.041nM
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:2ftd, PDBe:2ftd, PDBj:2ftd
PDBsum2ftd
PubMed16509577
UniProtP61277|CATK_MACMU Cathepsin K (Gene Name=CTSK)

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