Structure of PDB 4tmn Chain E Binding Site BS01

Receptor Information
>4tmn 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 ID0PK
InChIInChI=1S/C25H34N3O7P/c1-17(2)14-21(23(29)26-18(3)24(30)31)28-36(33,34)22(15-19-10-6-4-7-11-19)27-25(32)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,28,33,34)/t18-,21-,22+/m0/s1
InChIKeyPREBTZMCCRSQJI-YUXAGFNASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](N[P@](O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(O)=O
CACTVS 3.341CC(C)C[CH](N[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(NP(=O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)CC(C)C)C
FormulaC25 H34 N3 O7 P
NameN-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine;
ZFPLA
ChEMBL
DrugBank
ZINCZINC000076402611
PDB chain4tmn 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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PDB4tmn Slow- and fast-binding inhibitors of thermolysin display different modes of binding: crystallographic analysis of extended phosphonamidate transition-state analogues.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N112 A113 F114 W115 H142 E143 H146 Y157 E166 L202 R203 H231
Binding residue
(residue number reindexed from 1)		N112 A113 F114 W115 H142 E143 H146 Y157 E166 L202 R203 H231
Annotation score1
Binding affinityMOAD: Ki=0.068nM
PDBbind-CN: -logKd/Ki=10.17,Ki=0.068nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4tmn, PDBe:4tmn, PDBj:4tmn
PDBsum4tmn
PubMed3442675
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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