Structure of PDB 7e5v Chain B Binding Site BS01

Receptor Information

>7e5v Chain B (length=372) Species: 1756125 (Pyrenochaetopsis sp.)

PTSSSSLDITSNCIIETPLQPSDFLPKSANLFPKFPERISVDSWELWEFD
TFDTNGSVAFGCSLYRDARGVEQGGFHAEVNALWPDGTHWGETLYFAVSE
VVENSDGTTGGKWLSKDGGSITFHIASDYTAAALDFNVPGKVSGTMELRN
HANVSPTSNLPASDAEAQLCPGVYYTFPMGPVATSVTATFSSVGANGESR
ELFISSGYGGMVRGWSARPWPTFMNDAYYVVAQVGPYMLQILRTLGSVFV
QHKPFAVARLYLDGSLVSAANTVVGGDAVRLTKVQPDEKSQGLSGKFRDG
NVGYVLEFAKKDSEHGWTFQISHKRAVWSEPTSAPGPDGTGKSGWIEAIS
GGAKGENYEGHGFGGQLQIPVP

Ligand information

• Ligand ID: HZC
• InChI: InChI=1S/C11H23N/c1-8(2)11-5-4-9(3)6-10(11)7-12/h8-11H,4-7,12H2,1-3H3/t9-,10-,11+/m1/s1
• InChIKey: BMNCNNYYLCTHDB-MXWKQRLJSA-N
• SMILES:
  CACTVS 3.385: CC(C)[CH]1CC[CH](C)C[CH]1CN
  CACTVS 3.385: CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1CN
  OpenEye OEToolkits 2.0.7: CC1CCC(C(C1)CN)C(C)C
  OpenEye OEToolkits 2.0.7: C[C@@H]1CC[C@H]([C@H](C1)CN)C(C)C
• Formula: C11 H23 N
• Name: [(1S,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]methanamine
• ZINC: ZINC000140945489
• PDB chain: 7e5v Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7e5v Molecular Basis for Two Stereoselective Diels-Alderases that Produce Decalin Skeletons*.
• Resolution: 1.61 Å
• Binding residue (original residue number in PDB): N228 D352 Q382
• Binding residue (residue number reindexed from 1): N225 D338 Q368
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.5.1.-

Gene Ontology

Molecular Function

• GO:0016853 isomerase activity

External links

• PDB: RCSB:7e5v, PDBe:7e5v, PDBj:7e5v
• PDBsum: 7e5v
• PubMed: 34121297
• UniProt: A0A2Z5XAU0|PHM7_PYRSX Diels-Alderase phm7 (Gene Name=phm7)