Structure of PDB 2xu1 Chain A Binding Site BS01

Receptor Information
>2xu1 Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFENNKYWLVKNSWGEEWGMGGYVKMAKDR
RNHCGIASAASYPTV
Ligand information
Ligand ID424
InChIInChI=1S/C25H25Cl2N3O4S/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
InChIKeyJSCXGRUVBVSETN-OIRADOGLSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Clc1ccc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
OpenEye OEToolkits 1.6.1[H]N=CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4ccc(cc4)Cl)S(=O)(=O)c5ccccc5Cl
OpenEye OEToolkits 1.6.1[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)c4ccc(cc4)Cl)S(=O)(=O)c5ccccc5Cl
CACTVS 3.352Clc1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
ACDLabs 10.04O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5
FormulaC25 H25 Cl2 N3 O4 S
Name(2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain2xu1 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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PDB2xu1 Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Resolution1.45 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 A209
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.66,IC50=0.022uM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H163 N187
Catalytic site (residue number reindexed from 1) Q19 C25 H163 N182
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:2xu1, PDBe:2xu1, PDBj:2xu1
PDBsum2xu1
PubMed21184410
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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