Structure of PDB 8a7k Chain B Binding Site BS06

Receptor Information

>8a7k Chain B (length=345) Species: 80249 (Phaedon cochleariae)

SFSKEESREFMAIFPDIVRDLTDAGRHTDIPEVTKRFAKVLQYNVPTGKK
TRGLSTVIAYKMLEKPENLTPENVRLAGILGWCVELLQASLLIMDDLMDR
SETRRGQPCWYRQENVGFLAINDCLHVESSLYSVLRKYFSHLPCYVPIIE
LFHDVNFKTNMGQSLDALCMKDGRPILSQFTMKRYSSIVKYKTSYYTFQL
PVSLGMYLADMYDPEQHRQAKTILMEIGEFFQIQDDFLDAFGDSQVTGKV
GTDIKEGKCSWLAVVALQRSNPAQRQIMEEHYGRPEPESTQIIKNLYIEL
GLPATFAVYEEESFNIIRTHIHQISKGLPHDLFFKIMKKIYKRDA

Ligand information

• Ligand ID: ZOL
• InChI: InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
• InChIKey: XRASPMIURGNCCH-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: OC(Cn1ccnc1)([P](O)(O)=O)[P](O)(O)=O
  ACDLabs 10.04: O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
  OpenEye OEToolkits 1.5.0: c1cn(cn1)CC(O)(P(=O)(O)O)P(=O)(O)O
• Formula: C5 H10 N2 O7 P2
• Name: ZOLEDRONIC ACID;
  (1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID
• ChEMBL: CHEMBL924
• DrugBank: DB00399
• ZINC: ZINC000003803652
• PDB chain: 8a7k Chain B Residue 509

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8a7k Metal-dependent enzyme symmetry guides the biosynthetic flux of terpene precursors.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): D179 R188 Q247 K276 T277 D319 K333
• Binding residue (residue number reindexed from 1): D95 R104 Q163 K192 T193 D235 K249
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.5.1.1: dimethylallyltranstransferase.

Gene Ontology

Molecular Function

• GO:0004659 prenyltransferase activity
• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups

Biological Process

• GO:0008299 isoprenoid biosynthetic process

External links

• PDB: RCSB:8a7k, PDBe:8a7k, PDBj:8a7k
• PDBsum: 8a7k
• PubMed: 37308711
• UniProt: M1JS91