Structure of PDB 8brn Chain A Binding Site BS02

Receptor Information
>8brn 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 IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain8brn Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8brn Optimization of an alpha-aminonaphthylmethylphosphonic acid inhibitor of purple acid phosphatase using rational structure-based design approaches.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D135 D164 Y167 H325
Binding residue
(residue number reindexed from 1)		D129 D158 Y161 H319
Annotation score1
Enzymatic activity
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:8brn, PDBe:8brn, PDBj:8brn
PDBsum8brn
PubMed37087894
UniProtP80366|PPAF_PHAVU Fe(3+)-Zn(2+) purple acid phosphatase

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