Structure of PDB 4dhl Chain D Binding Site BS03

Receptor Information
>4dhl Chain D (length=423) 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
QDGVAVEADSVWFFNRHWYPVDD
Ligand information
Ligand ID0K7
InChIInChI=1S/C11H9NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyMTVWIZYQYPRZGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)c2scc(n2)C(O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2nc(cs2)C(=O)O
ACDLabs 12.01O=C(O)c1nc(sc1)c2ccc(cc2)C
FormulaC11 H9 N O2 S
Name2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid;
MO07123
ChEMBLCHEMBL1405779
DrugBank
ZINCZINC000000168281
PDB chain4dhl Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dhl 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 H296 H323 H325
Binding residue
(residue number reindexed from 1)		N194 H195 H289 H316 H318
Annotation score1
Binding affinityMOAD: Ki=33uM
PDBbind-CN: -logKd/Ki=4.48,Ki=33uM
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:4dhl, PDBe:4dhl, PDBj:4dhl
PDBsum4dhl
PubMed22943065
UniProtP80366|PPAF_PHAVU Fe(3+)-Zn(2+) purple acid phosphatase

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