Structure of PDB 2ibn Chain B Binding Site BS03

Receptor Information
>2ibn Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMDRVFTTYKLMHTHQTVDFVRSKHAQFGGFSYKKMTVMEAVDLLDGLVD
ESPNSFHAFQTAEGIRKAHPDKDWFHLVGLLHDLGKVLALFGEPQWAVVG
DTFPVGCRPQASVVFCDSTFQDNPDLQDPRYSTELGMYQPHCGLDRVLMS
WGHDEYMYQVMKFNKFSLPPEAFYMIRFHSFYPWHTGRDYQQLCSQQDLA
MLPWVREFNKFDLVDKLRPYYQGLIDKYCPGILSW
Ligand information
Ligand IDI1N
InChIInChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4-,5-/m0/s1
InChIKeyVYEGBDHSGHXOGT-REJXVDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(C(C(C(=O)C(C1O)O)O)O)O
CACTVS 3.341O[C@H]1[C@H](O)[C@H](O)C(=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1([C@@H]([C@@H](C(=O)[C@H]([C@@H]1O)O)O)O)O
ACDLabs 10.04O=C1C(O)C(O)C(O)C(O)C1O
CACTVS 3.341O[CH]1[CH](O)[CH](O)C(=O)[CH](O)[CH]1O
FormulaC6 H10 O6
Name(2S,3R,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXANONE
ChEMBLCHEMBL1233489
DrugBank
ZINC
PDB chain2ibn Chain B Residue 709 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ibn Structural and Biophysical Characterization of Human myo-Inositol Oxygenase
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D85 S87 D124 K127 G141 D142 H194 H220 S221
Binding residue
(residue number reindexed from 1)		D50 S52 D83 K86 G100 D101 H153 H179 S180
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.99.1: inositol oxygenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0050113 inositol oxygenase activity
Biological Process
GO:0019310 inositol catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ibn, PDBe:2ibn, PDBj:2ibn
PDBsum2ibn
PubMed18364358
UniProtQ9UGB7|MIOX_HUMAN Inositol oxygenase (Gene Name=MIOX)

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