Structure of PDB 4h57 Chain A Binding Site BS06

Receptor Information
>4h57 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 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 chain4h57 Chain A Residue 406 [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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PDB4h57 Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		N112 A113 F114 F130 E143 H146 Y157 E166 L202 R203 H231
Binding residue
(residue number reindexed from 1)		N112 A113 F114 F130 E143 H146 Y157 E166 L202 R203 H231
Annotation score1
Binding affinityBindingDB: Ki=99999999999999nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4h57, PDBe:4h57, PDBj:4h57
PDBsum4h57
PubMed23283700
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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