Structure of PDB 7y0f Chain C Binding Site BS01

Receptor Information
>7y0f Chain C (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGESALPGAWPWQVSLHVQNVHVCGGSIITPEWIVTAAHCVEKPLNNP
WHWTAFAGILRQSFMFYGAGYQVEKVISHPNYDSKTKNNDIALMKLQKPL
TFNDLVKPVCLPNPGMMLQPEQLCWISGWGATEEKGKTSEVLNAAKVLLI
ETQRCNSRYVYDNLITPAMICAGFLQGNVDSCQGDSGGPLVTSKNNIWWL
IGDTSWGSGCAKAYRPGVYGNVMVFTDWIYRQMRADGEFVEH
Ligand information
Ligand IDI9V
InChIInChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19)
InChIKeyXSDAXWRCPTYNOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/Nc1c2cc(ccc2c(cn1)Cl)S(=O)(=O)NC(C)(C)C(=O)O
CACTVS 3.385CC(C)(N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C(=O)O)NS(=O)(=O)c1ccc2c(c1)c(ncc2Cl)NC(=N)N
FormulaC14 H16 Cl N5 O4 S
Name2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid;
UK-371804
ChEMBLCHEMBL227421
DrugBank
ZINCZINC000014960788
PDB chain7y0f Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7y0f Crystal structure of TMPRSS2 in complex with UK-371804
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D435 S436 C437 S441 W461 G462 G464 C465
Binding residue
(residue number reindexed from 1)		D180 S181 C182 S186 W206 G207 G209 C210
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.122: transmembrane protease serine 2.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:7y0f, PDBe:7y0f, PDBj:7y0f
PDBsum7y0f
PubMed37990007
UniProtO15393|TMPS2_HUMAN Transmembrane protease serine 2 (Gene Name=TMPRSS2)

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