Structure of PDB 8hd8 Chain C Binding Site BS01

Receptor Information
>8hd8 Chain C (length=240) 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
IGDTSWGSGCAKAYRPGVYGNVMVFTDWIYRQMRADGEFV
Ligand information
Ligand IDGBS
InChIInChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
InChIKeySXTSBZBQQRIYCU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/Nc1ccc(cc1)C(=O)O
CACTVS 3.385NC(=N)Nc1ccc(cc1)C(O)=O
ACDLabs 12.01NC(=N)Nc1ccc(cc1)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)O)NC(=N)N
FormulaC8 H9 N3 O2
Name4-carbamimidamidobenzoic acid;
Nafamostat, bound form
ChEMBLCHEMBL20767
DrugBankDB02459
ZINCZINC000000155851
PDB chain8hd8 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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PDB8hd8 Crystal structure of TMPRSS2 in complex with 212-148
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D435 S436 C437 Q438 S441 W461 G462 G464
Binding residue
(residue number reindexed from 1)		D180 S181 C182 Q183 S186 W206 G207 G209
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:8hd8, PDBe:8hd8, PDBj:8hd8
PDBsum8hd8
PubMed37990007
UniProtO15393|TMPS2_HUMAN Transmembrane protease serine 2 (Gene Name=TMPRSS2)

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