Structure of PDB 2yj2 Chain A Binding Site BS01

Receptor Information
>2yj2 Chain A (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESTSDNNKYWLVKNSWGEEWGMGGYVKM
AKDRRNHCGIASAASYPTV
Ligand information
Ligand IDYJ2
InChIInChI=1S/C25H25BrClN3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
InChIKeyJULPOVZLNNTNGB-OIRADOGLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Clc1ccccc1[S](=O)(=O)[CH]2C[CH](N(C2)C(=O)C3(CC3)c4ccc(Br)cc4)C(=O)NC5(CC5)C=N
ACDLabs 12.01O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Br)cc3)CC4)C5
CACTVS 3.370Clc1ccccc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(Br)cc4)C(=O)NC5(CC5)C=N
OpenEye OEToolkits 1.7.2c1ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)c4ccc(cc4)Br)C(=O)NC5(CC5)C=N)Cl
OpenEye OEToolkits 1.7.2c1ccc(c(c1)S(=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(cc4)Br)C(=O)NC5(CC5)C=N)Cl
FormulaC25 H25 Br Cl N3 O4 S
Name(2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE
ChEMBL
DrugBank
ZINC
PDB chain2yj2 Chain A Residue 1221 [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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PDB2yj2 Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		G23 C25 E63 G67 G68 L69 M70 A135 M161 D162 H163 A214
Binding residue
(residue number reindexed from 1)		G23 C25 E63 G67 G68 L69 M70 A135 M161 D162 H163 A213
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.92,IC50=0.012uM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H163 N187
Catalytic site (residue number reindexed from 1) Q19 C25 H163 N186
Enzyme Commision number 3.4.22.15: cathepsin L.
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:2yj2, PDBe:2yj2, PDBj:2yj2
PDBsum2yj2
PubMed21898833
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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