Structure of PDB 6d5s Chain A Binding Site BS01

Receptor Information

>6d5s Chain A (length=316) Species: 1427 (Bacillus thermoproteolyticus)

ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTL
PGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAI
RSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTD
YTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGD
SLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTH
YGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTS
QEVASVKQAFDAVGVK

Ligand information

• Ligand ID: VAL
• InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
• InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(N)C(C)C
  OpenEye OEToolkits 1.5.0: CC(C)C(C(=O)O)N
  OpenEye OEToolkits 1.5.0: CC(C)[C@@H](C(=O)O)N
  CACTVS 3.341: CC(C)[C@H](N)C(O)=O
  CACTVS 3.341: CC(C)[CH](N)C(O)=O
• Formula: C5 H11 N O2
• Name: VALINE
• ChEMBL: CHEMBL43068
• DrugBank: DB00161
• ZINC: ZINC000000895099
• PDB chain: 6d5s Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6d5s The impact of cryosolution thermal contraction on proteins and protein crystals: volumes, conformation and order.
• Resolution: 2.00004 Å
• Binding residue (original residue number in PDB): N112 E143 R203
• Binding residue (residue number reindexed from 1): N112 E143 R203
• Annotation score: 4

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:6d5s, PDBe:6d5s, PDBj:6d5s
• PDBsum: 6d5s
• PubMed: 30198901
• UniProt: P00800|THER_BACTH Thermolysin (Gene Name=npr)