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Structure of PDB 5tmn Chain E Binding Site BS01

Receptor Information
>5tmn 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 ID0PJ
InChIInChI=1S/C21H34N3O7P/c1-14(2)10-17(19(25)23-18(20(26)27)11-15(3)4)24-32(29,30)13-22-21(28)31-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t17-,18-/m0/s1
InChIKeyASUDVBNLLSQCDJ-ROUUACIJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CC(C)C
FormulaC21 H34 N3 O7 P
NameN-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-leucine;
ZGPLL
ChEMBLCHEMBL1229588
DrugBank
ZINCZINC000013651474
PDB chain5tmn Chain E Residue 317 [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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PDB5tmn Slow- and fast-binding inhibitors of thermolysin display different modes of binding: crystallographic analysis of extended phosphonamidate transition-state analogues.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N112 A113 F114 F130 E143 H146 Y157 L202 R203 H231
Binding residue
(residue number reindexed from 1)		N112 A113 F114 F130 E143 H146 Y157 L202 R203 H231
Annotation score1
Binding affinityMOAD: Ki=9.1nM
PDBbind-CN: -logKd/Ki=8.04,Ki=9.1nM
BindingDB: Ki=99999999999999nM
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:5tmn, PDBe:5tmn, PDBj:5tmn
PDBsum5tmn
PubMed3442675
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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