Structure of PDB 4dt2 Chain A Binding Site BS03

Receptor Information
>4dt2 Chain A (length=426) Species: 3885 (Phaseolus vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNRDMPLDSDVFRVPPGYNAPQQVHITQGDLVGRAMIISWVTMDEPGSSA
VRYWSEKNGRKRIAKGKMSTYRFFNYSSGFIHHTTIRKLKYNTKYYYEVG
LRNTTRRFSFITPPQTGLDVPYTFGLIGDLGQSFDSNTTLSHYELSPKKG
QTVLFVGDLSYADRYPNHDNVRWDTWGRFTERSVAYQPWIWTAGNHEIEF
APEINETEPFKPFSYRYHVPYEASQSTSPFWYSIKRASAHIIVLSSYSAY
GRGTPQYTWLKKELRKVKRSETPWLIVLMHSPLYNSYNHHFMEGEAMRTK
FEAWFVKYKVDVVFAGHVHAYERSERVSNIAYKITNGLCTPVKDQSAPVY
ITIGDAGNYGVIDSNMIQPQPEYSAFREASFGHGMFDIKNRTHAHFSWNR
NQDGVAVEADSVWFFNRHWYPVDDST
Ligand information
Ligand ID0LV
InChIInChI=1S/C11H14O2/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5,12H,6-7H2,1-2H3
InChIKeyLKFXMRFTJVYQMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC1(C)Cc2cccc(CO)c2O1
ACDLabs 12.01OCc2cccc1c2OC(C1)(C)C
OpenEye OEToolkits 1.7.6CC1(Cc2cccc(c2O1)CO)C
FormulaC11 H14 O2
Name(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol
ChEMBLCHEMBL4226715
DrugBank
ZINCZINC000004271744
PDB chain4dt2 Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dt2 Identification of purple acid phosphatase inhibitors by fragment-based screening: promising new leads for osteoporosis therapeutics.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N201 H202 H296 H323 H325 Y365
Binding residue
(residue number reindexed from 1)		N195 H196 H290 H317 H319 Y359
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.37,Ki=43uM
Enzymatic activity
Catalytic site (original residue number in PDB) D135 D164 Y167 N201 H202 H286 H295 H296 H323 H325
Catalytic site (residue number reindexed from 1) D129 D158 Y161 N195 H196 H280 H289 H290 H317 H319
Enzyme Commision number 3.1.3.2: acid phosphatase.
Gene Ontology
Molecular Function
GO:0003993 acid phosphatase activity
GO:0008199 ferric iron binding
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4dt2, PDBe:4dt2, PDBj:4dt2
PDBsum4dt2
PubMed22943065
UniProtP80366|PPAF_PHAVU Fe(3+)-Zn(2+) purple acid phosphatase

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