Structure of PDB 5j94 Chain A Binding Site BS01

Receptor Information
>5j94 Chain A (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSSWAFSSVGALEGQLKKKT
GKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQ
EESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSF
QFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKG
YILMARNKNNACGIANLASFPKM
Ligand information
Ligand ID1XF
InChIInChI=1S/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15)
InChIKeyNWUAPELPCMQTDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)N
CACTVS 3.385NC(=O)SCC(=O)Nc1ccccc1C(O)=O
ACDLabs 12.01O=C(Nc1ccccc1C(=O)O)CSC(=O)N
FormulaC10 H10 N2 O4 S
Name2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid
ChEMBLCHEMBL1458632
DrugBank
ZINCZINC000001729549
PDB chain5j94 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j94 A novel allosteric mechanism in the cysteine peptidase cathepsin K discovered by computational methods.
Resolution2.22002 Å
Binding residue
(original residue number in PDB)		G-1 K119 K122 R123 K176 N199
Binding residue
(residue number reindexed from 1)		G7 K127 K130 R131 K184 N207
Annotation score1
Binding affinityBindingDB: IC50=80000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 S25 H162 N182
Catalytic site (residue number reindexed from 1) Q27 S33 H170 N190
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:5j94, PDBe:5j94, PDBj:5j94
PDBsum5j94
PubMed24518821
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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