Structure of PDB 1zdp Chain E Binding Site BS06

Receptor Information
>1zdp 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 IDTIO
InChIInChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1
InChIKeyLJJKNPQAGWVLDQ-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CS)C(=O)NCC(=O)O
CACTVS 3.341OC(=O)CNC(=O)[C@@H](CS)Cc1ccccc1
ACDLabs 10.04O=C(O)CNC(=O)C(CS)Cc1ccccc1
CACTVS 3.341OC(=O)CNC(=O)[CH](CS)Cc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CS)C(=O)NCC(=O)O
FormulaC12 H15 N O3 S
Name(2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE;
THIORPHAN
ChEMBLCHEMBL298827
DrugBankDB08626
ZINCZINC000003872336
PDB chain1zdp 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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PDB1zdp 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=1.8uM
PDBbind-CN: -logKd/Ki=5.74,Ki=1.8uM
BindingDB: Ki=1800nM,IC50=9500nM
Enzymatic activity
Enzyme Commision number 3.4.24.27: thermolysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1zdp, PDBe:1zdp, PDBj:1zdp
PDBsum1zdp
PubMed2719912
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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