Structure of PDB 2fnq Chain A Binding Site BS03

Receptor Information
>2fnq Chain A (length=669) Species: 47982 (Plexaura homomalla) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIYNVEVETGDREHAGTDATITIRITGAKGRTDYLKLDKWFHNDFEAGSK
EQYTVQGFDVGDIQLIELHSDGGGYWDPDWFVNRVIIISSTQDRVYSFPC
FRWVIKDMVLFPGEATLPFNEVPAIVSEQRQKELEQRKLTYQWDYVSDDM
PGNIKAKTHDDLPRDVQFTDEKSRSYQESRKAALVNLGIGSLFTMFENWD
SYDDYHILYRNWILGGTPNMADRWHEDRWFGYQFLNGANPVILTRCDALP
SNFPVTNEHVNASLDRNLDEEIKDGHIYIVDFKVLVGAKSYADIRYCAAP
LALFYVNKLGHLMPIAIQINQEPGPENPIWTPHEENEHDWMMAKFWLGVA
ESNFHQLNTHLLRTHLTTESFALSTWRNLASAHPVFKLLQPHIYGVLAID
TIGRKELIGSGGIVDQSLSLGGGGHVTFMEKCFKEVNLQDYHLPNALKKR
GVDDPSKLPGFYYRDDGLALWEAIETFIGEIIAIFYKNDDDVKRDNEIQS
WIYDVHKNGWRVNPGHQDHGVPASFESREQLKEVLTSLVFTFSCQHAAVN
FSQKDHYGFTPNAPAVLRHPPPKKKGEATLQSILSTLPSKSQAAKAIATV
YILTKFSEDERYLGNYSATAWEDKDALDAINRFQDKLEDISKKIKQRNEN
LEVPYIYLLPERIPNGTAI
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain2fnq Chain A Residue 2300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fnq Insights from the X-ray crystal structure of coral 8R-lipoxygenase: calcium activation via a C2-like domain and a structural basis of product chirality.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		D411 K412 H415 D417
Binding residue
(residue number reindexed from 1)		D38 K39 H42 D44
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H757 H762 H943 N947 I1066
Catalytic site (residue number reindexed from 1) H360 H365 H546 N550 I669
Enzyme Commision number 1.13.11.40: arachidonate 8-lipoxygenase.
4.2.1.-
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0046872 metal ion binding
Biological Process
GO:0034440 lipid oxidation

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Molecular Function
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Biological Process
External links
PDB RCSB:2fnq, PDBe:2fnq, PDBj:2fnq
PDBsum2fnq
PubMed16162493
UniProtO16025|AOSL_PLEHO Allene oxide synthase-lipoxygenase protein

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