Structure of PDB 7meq Chain A Binding Site BS01

Receptor Information
>7meq Chain A (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CVRLYGPNFILQVYSSSWHPVCQDDWNENYGRAACRDMGYKNNFYSSQGI
VDSFMKLNTSAIYKKLYHSDACSSKAVVSLRCIACGVNLNIVGGESALPG
AWPWQVSLHVQNVHVCGGSIITPEWIVTAAHCVEKPLNNPWHWTAFAGIL
RQSFMFYGAGYQVEKVISHPNYDSKTKNNDIALMKLQKPLTFNDLVKPVC
LPNPGMMLQPEQLCWISGWGATEEKGKTSEVLNAAKVLLIETQRCNSRYV
YDNLITPAMICAGFLQGNVDSCQGDSGGPLVTSKNNIWWLIGDTSWGSGC
AKAYRPGVYGNVMVFTDWIYRQMRAD
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 chain7meq Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7meq Structure and activity of human TMPRSS2 protease implicated in SARS-CoV-2 activation.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D435 S436 C437 Q438 S441 W461 G462 G464
Binding residue
(residue number reindexed from 1)		D270 S271 C272 Q273 S276 W296 G297 G299
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H296 D345 Q438 G439 D440 S441
Catalytic site (residue number reindexed from 1) H131 D180 Q273 G274 D275 S276
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
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7meq, PDBe:7meq, PDBj:7meq
PDBsum7meq
PubMed35676539
UniProtO15393|TMPS2_HUMAN Transmembrane protease serine 2 (Gene Name=TMPRSS2)

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