Structure of PDB 2whz Chain A Binding Site BS02

Receptor Information
>2whz Chain A (length=316) Species: 1427 (Bacillus thermoproteolyticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTL
PGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAI
RSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTD
YTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGD
SLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTH
YGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTS
QEVASVKQAFDAVGVK
Ligand information
Ligand IDTYR
InChIInChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKeyOUYCCCASQSFEME-QMMMGPOBSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)O)N)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)O)N)O
CACTVS 3.341N[CH](Cc1ccc(O)cc1)C(O)=O
CACTVS 3.341N[C@@H](Cc1ccc(O)cc1)C(O)=O
FormulaC9 H11 N O3
NameTYROSINE
ChEMBLCHEMBL925
DrugBankDB00135
ZINCZINC000000266964
PDB chain2whz Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2whz Dipeptide Inhibitors of Thermolysin
Resolution1.75 Å
Binding residue
(original residue number in PDB)		N111 N112 F130 L202 H231
Binding residue
(residue number reindexed from 1)		N111 N112 F130 L202 H231
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H142 E143 H146 Y157 E166 D226 H231
Catalytic site (residue number reindexed from 1) H142 E143 H146 Y157 E166 D226 H231
Enzyme Commision number 3.4.24.27: thermolysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:2whz, PDBe:2whz, PDBj:2whz
PDBsum2whz
PubMed
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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