Structure of PDB 4dsy Chain A Binding Site BS03

Receptor Information
>4dsy Chain A (length=425) 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
NQDGVAVEADSVWFFNRHWYPVDDS
Ligand information
Ligand ID0LO
InChIInChI=1S/C12H9NO2/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKeyVKFXHYRIHRTEIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c2cc(c1ccccc1)cnc2
CACTVS 3.370OC(=O)c1cncc(c1)c2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(cnc2)C(=O)O
FormulaC12 H9 N O2
Name5-phenylpyridine-3-carboxylic acid
ChEMBLCHEMBL3617324
DrugBank
ZINCZINC000000159004
PDB chain4dsy Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dsy Identification of purple acid phosphatase inhibitors by fragment-based screening: promising new leads for osteoporosis therapeutics.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N201 H202 H295 H296 H323 H325 Y365
Binding residue
(residue number reindexed from 1)		N195 H196 H289 H290 H317 H319 Y359
Annotation score1
Binding affinityMOAD: Ki=37uM
PDBbind-CN: -logKd/Ki=4.43,Ki=37uM
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:4dsy, PDBe:4dsy, PDBj:4dsy
PDBsum4dsy
PubMed22943065
UniProtP80366|PPAF_PHAVU Fe(3+)-Zn(2+) purple acid phosphatase

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