Structure of PDB 8brn Chain B Binding Site BS03

Receptor Information
>8brn Chain B (length=428) Species: 3885 (Phaseolus vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNKNRDMPLDSDVFRVPPGYNAPQQVHITQGDLVGRAMIISWVTMDEPGS
SAVRYWSEKNGRKRIAKGKMSTYRFFNYSSGFIHHTTIRKLKYNTKYYYE
VGLRNTTRRFSFITPPQTGLDVPYTFGLIGDLGQSFDSNTTLSHYELSPK
KGQTVLFVGDLSYADRYPNHDNVRWDTWGRFTERSVAYQPWIWTAGNHEI
EFAPEINETEPFKPFSYRYHVPYEASQSTSPFWYSIKRASAHIIVLSSYS
AYGRGTPQYTWLKKELRKVKRSETPWLIVLMHSPLYNSYNHHFMEGEAMR
TKFEAWFVKYKVDVVFAGHVHAYERSERVSNIAYKITNGLCTPVKDQSAP
VYITIGDAGNYGVIDSNMIQPQPEYSAFREASFGHGMFDIKNRTHAHFSW
NRNQDGVAVEADSVWFFNRHWYPVDDST
Ligand information
Ligand IDR9X
InChIInChI=1S/C21H30NO4P/c1-2-3-4-5-6-7-8-16-20(23)22-21(27(24,25)26)19-15-11-13-17-12-9-10-14-18(17)19/h9-15,21H,2-8,16H2,1H3,(H,22,23)(H2,24,25,26)/t21-/m1/s1
InChIKeyQQNUSDSQHYRTKZ-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCC(=O)N[C@@H](c1cccc2ccccc12)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCC(=O)N[C@@H](c1cccc2c1cccc2)P(=O)(O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCC(=O)NC(c1cccc2c1cccc2)P(=O)(O)O
CACTVS 3.385CCCCCCCCCC(=O)N[CH](c1cccc2ccccc12)[P](O)(O)=O
FormulaC21 H30 N O4 P
Name[(R)-(decanoylamino)-naphthalen-1-yl-methyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000071341888
PDB chain8brn Chain B Residue 531 [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)		D169 R170 N201 H202 H295 H296 H323 H325 Y365
Binding residue
(residue number reindexed from 1)		D165 R166 N197 H198 H291 H292 H319 H321 Y361
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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