Structure of PDB 1frb Chain A Binding Site BS02

Receptor Information
>1frb Chain A (length=315) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATFVELSTKAKMPIVGLGTWKSPPNQVKEAVKAAIDAGYRHIDCAYAYCN
ENEVGEAIQEKIKEKAVQREDLFIVSKLWPTCFEKKLLKEAFQKTLTDLK
LDYLDLYLIHWPQGLQPGKELFPKDDQGRILTSKTTFLEAWEGMEELVDQ
GLVKALGVSNFNHFQIERLLNKPGLKHKPVTNQVECHPYLTQEKLIQYCH
SKGISVTAYSPLGSPDRPSAKPEDPSLLEDPKIKEIAAKHEKTSAQVLIR
FHIQRNVVVIPKSVTPSRIQENIQVFDFQLSDEEMATILSFNRNWRACLL
PETVNMEEYPYDAEY
Ligand information
Ligand IDZST
InChIInChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
InChIKeyBCSVCWVQNOXFGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cc2nc(sc2cc1)CN3N=C(c4ccccc4C3=O)CC(=O)O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O
CACTVS 3.341OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4ccccc14
FormulaC19 H12 F3 N3 O3 S
Name3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
ChEMBLCHEMBL10372
DrugBankDB08772
ZINCZINC000000538557
PDB chain1frb Chain A Residue 351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1frb 1.7 A structure of FR-1, a fibroblast growth factor-induced member of the aldo-keto reductase family, complexed with coenzyme and inhibitor.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W20 Y48 H110 W111 F122 C298 L300
Binding residue
(residue number reindexed from 1)		W20 Y48 H110 W111 F122 C298 L300
Annotation score1
Binding affinityMOAD: Kd=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D43 Y48 K77 H110
Catalytic site (residue number reindexed from 1) D43 Y48 K77 H110
Enzyme Commision number 1.1.1.21: aldose reductase.
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016918 retinal binding
GO:0052650 all-trans-retinol dehydrogenase (NADP+) activity
GO:0070401 NADP+ binding
GO:0070402 NADPH binding
Biological Process
GO:0019751 polyol metabolic process
GO:0042572 retinol metabolic process
GO:0042574 retinal metabolic 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:1frb, PDBe:1frb, PDBj:1frb
PDBsum1frb
PubMed7578036
UniProtP45377|ALD2_MOUSE Aldose reductase-related protein 2 (Gene Name=Akr1b8)

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