Structure of PDB 4n5p Chain E Binding Site BS06

Receptor Information
>4n5p 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]
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTL
PGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAI
RSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTD
YTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGD
SLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTH
YGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTS
QEVASVKQAFDAVGVK
Ligand information
Ligand ID2H0
InChIInChI=1S/C20H34N3O5P/c1-15(2)10-11-21-19(24)18(12-16(3)4)23-29(26,27)14-22-20(25)28-13-17-8-6-5-7-9-17/h5-9,15-16,18H,10-14H2,1-4H3,(H,21,24)(H,22,25)(H2,23,26,27)/t18-/m0/s1
InChIKeyHVPXEVZYFZOOTH-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CCNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)CCNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CC(C)CCNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)CCNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
ACDLabs 12.01O=C(NCCC(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
FormulaC20 H34 N3 O5 P
NameP-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isopentylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid;
N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3-methylbutyl)-L-leucinamide
ChEMBLCHEMBL3559181
DrugBank
ZINCZINC000098208172
PDB chain4n5p Chain E Residue 412 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4n5p Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		N112 A113 F114 F130 H142 E143 H146 Y157 E166 L202 R203 H231
Binding residue
(residue number reindexed from 1)		N112 A113 F114 F130 H142 E143 H146 Y157 E166 L202 R203 H231
Annotation score1
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
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Biological Process
External links
PDB RCSB:4n5p, PDBe:4n5p, PDBj:4n5p
PDBsum4n5p
PubMed24623396
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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