Structure of PDB 6y4i Chain E Binding Site BS06

Receptor Information

>6y4i Chain E (length=316) Species: 1422 (Geobacillus stearothermophilus)

ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTL
PGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAI
RSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTD
YTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGD
SLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTH
YGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTS
QEVASVKQAFDAVGVK

Ligand information

• Ligand ID: 0PK
• InChI: InChI=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
• InChIKey: PREBTZMCCRSQJI-YUXAGFNASA-N
• SMILES:
  CACTVS 3.341: CC(C)C[C@H](N[P@](O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(O)=O
  CACTVS 3.341: CC(C)C[CH](N[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C)C(O)=O
  ACDLabs 10.04: O=C(O)C(NC(=O)C(NP(=O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)CC(C)C)C
• Formula: C25 H34 N3 O7 P
• Name: N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine;
  ZFPLA
• ZINC: ZINC000076402611
• PDB chain: 6y4i Chain E Residue 410

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6y4i Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin
• Resolution: 1.16 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 score: 1

Enzymatic activity

• 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:6y4i, PDBe:6y4i, PDBj:6y4i
• PDBsum: 6y4i
• UniProt: P43133|THER_GEOSE Thermolysin (Gene Name=nprS)