Structure of PDB 4ga8 Chain A Binding Site BS02

Receptor Information
>4ga8 Chain A (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQ
NEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDL
KLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVD
EGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYC
HSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLI
RFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACN
LLQSSHLEDYPFNAEY
Ligand information
Ligand IDSBI
InChIInChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
InChIKeyLXANPKRCLVQAOG-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.341Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
CACTVS 3.341Fc1ccc2OCC[C]3(NC(=O)NC3=O)c2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)C3(CCO2)C(=O)NC(=O)N3
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)[C@@]3(CCO2)C(=O)NC(=O)N3
ACDLabs 10.04Fc3ccc2OCCC1(C(=O)NC(=O)N1)c2c3
FormulaC11 H9 F N2 O3
NameSORBINIL
ChEMBLCHEMBL266497
DrugBankDB02712
ZINCZINC000000002070
PDB chain4ga8 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ga8 ?
Resolution1.942 Å
Binding residue
(original residue number in PDB)		W21 Y49 W80 H111 W112 F123
Binding residue
(residue number reindexed from 1)		W21 Y49 W80 H111 W112 F123
Annotation score1
Binding affinityBindingDB: IC50=9600nM
Enzymatic activity
Catalytic site (original residue number in PDB) D44 Y49 K78 H111
Catalytic site (residue number reindexed from 1) D44 Y49 K78 H111
Enzyme Commision number 1.1.1.300: NADP-retinol dehydrogenase.
1.1.1.54: allyl-alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0001758 retinal dehydrogenase activity
GO:0004032 aldose reductase (NADPH) activity
GO:0004033 aldo-keto reductase (NADPH) activity
GO:0005515 protein binding
GO:0008106 alcohol dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0045550 geranylgeranyl reductase activity
GO:0047655 allyl-alcohol dehydrogenase activity
GO:0047718 indanol dehydrogenase activity
GO:0052650 all-trans-retinol dehydrogenase (NADP+) activity
Biological Process
GO:0001523 retinoid metabolic process
GO:0006629 lipid metabolic process
GO:0016488 farnesol catabolic process
GO:0042572 retinol metabolic process
GO:0044597 daunorubicin metabolic process
GO:0044598 doxorubicin metabolic process
GO:0110095 cellular detoxification of aldehyde
Cellular Component
GO:0005576 extracellular region
GO:0005739 mitochondrion
GO:0005764 lysosome
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ga8, PDBe:4ga8, PDBj:4ga8
PDBsum4ga8
PubMed
UniProtO60218|AK1BA_HUMAN Aldo-keto reductase family 1 member B10 (Gene Name=AKR1B10)

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