Structure of PDB 3f28 Chain A Binding Site BS06

Receptor Information
>3f28 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]
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTL
PGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAI
RSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTD
YTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGD
SLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTH
YGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTS
QEVASVKQAFDAVGVK
Ligand information
Ligand IDS7B
InChIInChI=1S/C12H12O4/c1-7-3-2-4-9(11(13)14)10(7)16-12(15)8-5-6-8/h2-4,8H,5-6H2,1H3,(H,13,14)
InChIKeyRHIRFUJRCDAPMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1OC(=O)C2CC2)C(=O)O
ACDLabs 10.04O=C(Oc1c(cccc1C(=O)O)C)C2CC2
CACTVS 3.341Cc1cccc(C(O)=O)c1OC(=O)C2CC2
FormulaC12 H12 O4
Name2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid
ChEMBL
DrugBank
ZINCZINC000058649390
PDB chain3f28 Chain A Residue 5000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f28 Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		N112 A113 V139 H142 E143 E166 R203 H231
Binding residue
(residue number reindexed from 1)		N112 A113 V139 H142 E143 E166 R203 H231
Annotation score1
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:3f28, PDBe:3f28, PDBj:3f28
PDBsum3f28
PubMed20394106
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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