Structure of PDB 1kiz Chain B Binding Site BS01

Receptor Information

>1kiz Chain B (length=354) Species: 5514 (Fusarium sporotrichioides)

MENFPTEYFLNTTVRLLEYIRYRDSNYTREERIENLHYAYNKAAHHFAQP
RQQQLLKVDPKRLQASLQTIVGMVVYSWAKVSKECMADLSIHYTYTLVLE
DSKDDPYPTMVNYFDDLQAGREQAHPWWALVNEHFPNVLRHFGPFCSLNL
IRSTLDFFEGCWIEQYNFGGFPGSHDYPQFLRRMNGLGHCVGASLWPKEQ
FNERSLFLEITSAIAQMENWMVWVNDLMSFYKEFDDERDQISLVKNYVVS
DEISLHEALEKLTQDTLHSSKQMVAVFSDKDPQVMDTIECFMHGYVTWHL
CDRRYRLSEIYEKVKEEKTEDAQKFCKFYEQAANVGAVSPSEWAYPPVAQ
LANV

Ligand information

• Ligand ID: POP
• InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
  CACTVS 3.341: O[P]([O-])(=O)O[P](O)([O-])=O
  ACDLabs 10.04: [O-]P(=O)(O)OP([O-])(=O)O
  OpenEye OEToolkits 1.5.0: OP(=O)([O-])OP(=O)(O)[O-]
• Formula: H2 O7 P2
• Name: PYROPHOSPHATE 2-
• PDB chain: 1kiz Chain B Residue 700

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1kiz X-ray crystal structures of D100E trichodiene synthase and its pyrophosphate complex reveal the basis for terpene product diversity.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): N225 S229 K232
• Binding residue (residue number reindexed from 1): N225 S229 K232
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): Y93 T96 L97 E100 R182 K232 R304 Y305
• Catalytic site (residue number reindexed from 1): Y93 T96 L97 E100 R182 K232 R304 Y305
• Enzyme Commision number: 4.2.3.6: trichodiene synthase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0016838 carbon-oxygen lyase activity, acting on phosphates
• GO:0045482 trichodiene synthase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0016106 sesquiterpenoid biosynthetic process

External links

• PDB: RCSB:1kiz, PDBe:1kiz, PDBj:1kiz
• PDBsum: 1kiz
• PubMed: 11827517
• UniProt: P13513|TRI5_FUSSP Trichodiene synthase (Gene Name=TRI5)