Structure of PDB 6g46 Chain B Binding Site BS03

Receptor Information
>6g46 Chain B (length=425) Species: 3885 (Phaseolus vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRDMPLDSDVFRVPPGYNAPQQVHITQGDLVGRAMIISWVTMDEPGSSAV
RYWSEKNGRKRIAKGKMSTYRFFNYSSGFIHHTTIRKLKYNTKYYYEVGL
RNTTRRFSFITPPQTGLDVPYTFGLIGDLGQSFDSNTTLSHYELSPKKGQ
TVLFVGDLSYADRYPNHDNVRWDTWGRFTERSVAYQPWIWTAGNHEIEFA
PEINETEPFKPFSYRYHVPYEASQSTSPFWYSIKRASAHIIVLSSYSAYG
RGTPQYTWLKKELRKVKRSETPWLIVLMHSPLYNSYNHHFMEGEAMRTKF
EAWFVKYKVDVVFAGHVHAYERSERVSNIAYKITNGLCTPVKDQSAPVYI
TIGDAGNYGVIDSNMIQPQPEYSAFREASFGHGMFDIKNRTHAHFSWNRN
QDGVAVEADSVWFFNRHWYPVDDST
Ligand information
Ligand IDELH
InChIInChI=1S/C14H9NO2S/c16-14(17)12-8-18-13(15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,16,17)
InChIKeyAQRUWPVKXHZCKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1csc(n1)c2cccc3ccccc23
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cccc2c3nc(cs3)C(=O)O
FormulaC14 H9 N O2 S
Name2-naphthalen-1-yl-1,3-thiazole-4-carboxylic acid
ChEMBLCHEMBL4288392
DrugBank
ZINCZINC000037309022
PDB chain6g46 Chain B Residue 512 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6g46 Purple acid phosphatase inhibitors as leads for osteoporosis chemotherapeutics.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D164 N201 H202 H295 H296 H323 H325 Y365
Binding residue
(residue number reindexed from 1)		D157 N194 H195 H288 H289 H316 H318 Y358
Annotation score1
Binding affinityMOAD: Ki=185uM
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) D128 D157 Y160 N194 H195 H279 H288 H289 H316 H318
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:6g46, PDBe:6g46, PDBj:6g46
PDBsum6g46
PubMed30107365
UniProtP80366|PPAF_PHAVU Fe(3+)-Zn(2+) purple acid phosphatase

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