Structure of PDB 6be0 Chain A Binding Site BS01

Receptor Information
>6be0 Chain A (length=266) Species: 909946 (Salmonella enterica subsp. enterica serovar Typhimurium str. ST4/74) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELNTEALTRIVERLESEIIDGSWIHISYEETDLEMMPFLVAQANKKYPEL
NLKFVMSVHELVSSIKETRMEGVESARFLVNMGSSGIHISVVDFRVMDGK
TSVILFEPAACSAFGPALALRTKAALEREQLPDCYFAMVELDIQRSSSEC
GIFSLALAKKLQLEFMNLVKIHEDNICERLCGEEPFLPSDKADRYLPVSF
YKHTQGAQRLNEYVEANPAAGSSIVNKKNETLYERFDNNAVMLNDKKLSI
SAHKKRIAEYKSLLKP
Ligand information
Ligand IDIHP
InChIInChI=1S/C6H18O24P6/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,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
InChIKeyIMQLKJBTEOYOSI-GPIVLXJGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
FormulaC6 H18 O24 P6
NameINOSITOL HEXAKISPHOSPHATE;
MYO-INOSITOL HEXAKISPHOSPHATE;
INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
ChEMBLCHEMBL1233511
DrugBankDB14981
ZINCZINC000169289809
PDB chain6be0 Chain A Residue 301 [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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PDB6be0 Structural Analysis of the Bacterial Effector AvrA Identifies a Critical Helix Involved in Substrate Recognition.
Resolution2.438 Å
Binding residue
(original residue number in PDB)		K67 Y68 K180 K181 L184 K223 H224 K248 K249 R256 K276
Binding residue
(residue number reindexed from 1)		K46 Y47 K159 K160 L163 K202 H203 K227 K228 R235 K255
Annotation score1
Binding affinityMOAD: Kd=1.42uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6be0, PDBe:6be0, PDBj:6be0
PDBsum6be0
PubMed30025209
UniProtE8XKZ3

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