Structure of PDB 3t8g Chain A Binding Site BS01

Receptor Information
>3t8g 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 IDUBT
InChIInChI=1S/C17H26N3O7P/c1-12(2)8-14(16(23)18-9-15(21)22)20-28(25,26)11-19-17(24)27-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,23)(H,19,24)(H,21,22)(H2,20,25,26)/t14-/m0/s1
InChIKeyNGPZALJIIRWBPS-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(O)=O
CACTVS 3.370CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(O)=O
OpenEye OEToolkits 1.7.2CC(C)C[C@@H](C(=O)NCC(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
ACDLabs 12.01O=C(O)CNC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)NCC(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
FormulaC17 H26 N3 O7 P
NameN-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucylglycine
ChEMBLCHEMBL2219858
DrugBank
ZINCZINC000013651480
PDB chain3t8g Chain A Residue 401 [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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PDB3t8g Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		N112 A113 E143 H146 Y157 E166 L202 R203 H231
Binding residue
(residue number reindexed from 1)		N112 A113 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:3t8g, PDBe:3t8g, PDBj:3t8g
PDBsum3t8g
PubMed22733601
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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