Structure of PDB 3ms3 Chain A Binding Site BS06

Receptor Information
>3ms3 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 IDANL
InChIInChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
InChIKeyPAYRUJLWNCNPSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)N
ACDLabs 10.04
CACTVS 3.341		Nc1ccccc1
FormulaC6 H7 N
NameANILINE
ChEMBLCHEMBL538
DrugBankDB06728
ZINCZINC000017886255
PDB chain3ms3 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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PDB3ms3 Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		N112 V139 E143 L202
Binding residue
(residue number reindexed from 1)		N112 V139 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:3ms3, PDBe:3ms3, PDBj:3ms3
PDBsum3ms3
PubMed22213702
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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