Structure of PDB 2yj8 Chain A Binding Site BS01

Receptor Information
>2yj8 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 IDYJ8
InChIInChI=1S/C25H25ClIN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
InChIKeyUYNFQDPYPNDGRC-OIRADOGLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(c(c1)S(=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(cc4)I)C(=O)NC5(CC5)C=N)Cl
ACDLabs 12.01O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(I)cc3)CC4)C5
CACTVS 3.370Clc1ccccc1[S](=O)(=O)[CH]2C[CH](N(C2)C(=O)C3(CC3)c4ccc(I)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)I)C(=O)NC5(CC5)C=N)Cl
CACTVS 3.370Clc1ccccc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N
FormulaC25 H25 Cl I N3 O4 S
Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain2yj8 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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PDB2yj8 Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Resolution1.3 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=8.19,IC50=0.0065uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2yj8, PDBe:2yj8, PDBj:2yj8
PDBsum2yj8
PubMed21898833
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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