Structure of PDB 3msa Chain A Binding Site BS01

Receptor Information
>3msa 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 IDB3R
InChIInChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChIKeyMNOJRWOWILAHAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1cc(O)ccc1
CACTVS 3.370Oc1cccc(Br)c1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Br)O
FormulaC6 H5 Br O
Name3-bromophenol
ChEMBLCHEMBL185651
DrugBank
ZINCZINC000000388034
PDB chain3msa Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3msa Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		F130 L133 V139 H142 E143 L202
Binding residue
(residue number reindexed from 1)		F130 L133 V139 H142 E143 L202
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:3msa, PDBe:3msa, PDBj:3msa
PDBsum3msa
PubMed22213702
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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