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Structure of PDB 1z9g Chain E Binding Site BS06

Receptor Information
>1z9g Chain E (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 IDRRT
InChIInChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeyREPVVNYZORKKPQ-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CS)NC(=O)CC(=O)O
ACDLabs 10.04O=C(O)CC(=O)NC(Cc1ccccc1)CS
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CS)NC(=O)CC(=O)O
CACTVS 3.341OC(=O)CC(=O)N[CH](CS)Cc1ccccc1
CACTVS 3.341OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1
FormulaC12 H15 N O3 S
Name(R)-RETRO-THIORPHAN;
3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC ACID
ChEMBLCHEMBL45412
DrugBankDB01935
ZINC
PDB chain1z9g Chain E Residue 1006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1z9g Thiorphan and retro-thiorphan display equivalent interactions when bound to crystalline thermolysin
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N112 A113 V139 E143 I188 L202 R203 H231
Binding residue
(residue number reindexed from 1)		N112 A113 V139 E143 I188 L202 R203 H231
Annotation score1
Binding affinityMOAD: Ki=2.3uM
PDBbind-CN: -logKd/Ki=5.64,Ki=2.3uM
BindingDB: Ki=2300nM
Enzymatic activity
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:1z9g, PDBe:1z9g, PDBj:1z9g
PDBsum1z9g
PubMed2719912
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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