Structure of PDB 4oi5 Chain E Binding Site BS06

Receptor Information

>4oi5 Chain E (length=316) Species: 1427 (Bacillus thermoproteolyticus)

ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTL
PGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAI
RSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTD
YTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGD
SLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTH
YGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTS
QEVASVKQAFDAVGVK

Ligand information

• Ligand ID: 2G6
• InChI: InChI=1S/C21H36N3O5P/c1-16(2)13-18(19(25)22-12-11-21(3,4)5)24-30(27,28)15-23-20(26)29-14-17-9-7-6-8-10-17/h6-10,16,18H,11-15H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t18-/m0/s1
• InChIKey: TXSGDQAWMSICEP-SFHVURJKSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(C)C[C@@H](C(=O)NCCC(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
  CACTVS 3.385: CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C
  CACTVS 3.385: CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C
  OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NCCC(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
  ACDLabs 12.01: O=C(NCCC(C)(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
• Formula: C21 H36 N3 O5 P
• Name: P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid;
  N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3,3-dimethylbutyl)-L-leucinamide
• ChEMBL: CHEMBL3558969
• ZINC: ZINC000098208162
• PDB chain: 4oi5 Chain E Residue 406

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4oi5 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.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): N112 A113 W115 N116 E143 H146 Y157 E166 L202 R203 H231
• Binding residue (residue number reindexed from 1): N112 A113 W115 N116 E143 H146 Y157 E166 L202 R203 H231
• Annotation score: 1

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

External links

• PDB: RCSB:4oi5, PDBe:4oi5, PDBj:4oi5
• PDBsum: 4oi5
• PubMed: 24623396
• UniProt: P00800|THER_BACTH Thermolysin (Gene Name=npr)