Structure of PDB 1kro Chain A Binding Site BS06

Receptor Information
>1kro 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 IDDTH
InChIInChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1
InChIKeyAYFVYJQAPQTCCC-STHAYSLISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]([C@H](C(=O)O)N)O
CACTVS 3.341C[C@H](O)[C@@H](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)C(O)C
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)N)O
CACTVS 3.341C[CH](O)[CH](N)C(O)=O
FormulaC4 H9 N O3
NameD-THREONINE
ChEMBLCHEMBL1232386
DrugBank
ZINCZINC000001747073
PDB chain1kro Chain A Residue 1317 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kro Crystal structure analyses of thermolysin in complex with its inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N112 A113 H146 E166 H231
Binding residue
(residue number reindexed from 1)		N112 A113 H146 E166 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:1kro, PDBe:1kro, PDBj:1kro
PDBsum1kro
PubMed
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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