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Structure of PDB 3k4q Chain B Binding Site BS01

Receptor Information
>3k4q Chain B (length=438) Species: 5061 (Aspergillus niger) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SCDTVDQGYQCFSETSHLWGQYAPFFSLANESVISPEVPAGCRVTFAQVL
SRHGARYPTDSKGKKYSALIEEIQQNATTFDGKYAFLKTYNYSLGADDLT
PFGEQELVNSGIKFYQRYESLTRNIVPFIRSSGSSRVIASGKKFIEGFQS
TKLKDPRAQPGQSSPKIDVVISEASSSNNTLDPGTCTVFEDSELADTVEA
NFTATFVPSIRQRLENDLSGVTLTDTEVTYLMDMCSFDTISTSTVDTKLS
PFCDLFTHDEWINYDYLQSLKKYYGHGAGNPLGPTQGVGYANELIARLTH
SPVHDDTSSNHTLDSSPATFPLNSTLYADFSHDNGIISILFALGLYNGTK
PLSTTTVENITQTDGFSSAWTVPFASRLYVEMMQCQAEQEPLVRVLVNDR
VVPLHGCPVDALGRCTRDSFVRGLSFARSGGDWAECFA
Ligand information
Ligand IDIHS
InChIInChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1-,2-,3-,4+,5-,6-
InChIKeyNBTMNFYXJYCQHQ-GPIVLXJGSA-N
SMILES
SoftwareSMILES
CACTVS 3.352O[S](=O)(=O)O[CH]1[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
OpenEye OEToolkits 1.7.0C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
CACTVS 3.352O[S](=O)(=O)O[C@@H]1[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
ACDLabs 11.02O=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
FormulaC6 H12 O24 S6
NameD-MYO-INOSITOL-HEXASULPHATE
ChEMBLCHEMBL3945401
DrugBankDB01666
ZINC
PDB chain3k4q Chain B Residue 500 [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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PDB3k4q The structure of Aspergillus niger phytase PhyA in complex with a phytate mimetic
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q27 Y28 R58 H59 R62 T65 K68 R142 K278 H338 D339
Binding residue
(residue number reindexed from 1)		Q21 Y22 R52 H53 R56 T59 K62 R136 K272 H332 D333
Annotation score1
Binding affinityMOAD: Ki=4.6uM
Enzymatic activity
Enzyme Commision number 3.1.3.-
3.1.3.8: 3-phytase.
Gene Ontology
Molecular Function
GO:0003993 acid phosphatase activity
GO:0016158 3-phytase activity
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3k4q, PDBe:3k4q, PDBj:3k4q
PDBsum3k4q
PubMed20541524
UniProtP34752|PHYA_ASPNG Phytase A (Gene Name=phyA)

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