Structure of PDB 8brn Chain C Binding Site BS04

Receptor Information
>8brn Chain C (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 C Residue 633 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		N201 H202 H295 H296
Binding residue
(residue number reindexed from 1)		N197 H198 H291 H292
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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