Structure of PDB 3eeb Chain B Binding Site BS01

Receptor Information
>3eeb Chain B (length=201) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILHNQNVNSWGPITVTPTTDGGETRFDGQIIVQMENDPVVAKAAANLAGK
HAESSVVVQLDSDGNYRVVYGDPSKLDGKLRWQLVGHGRDHSETNNTRLS
GYSADELAVKLAKFQQSFNQAENINNKPDHISIVGCSLVSDDKQKGFGHQ
FINAMDANGLRVDVSVRSSELAVDEAGRKHTKDANGDWVQKAENNKVSLS
W
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 chain3eeb Chain B Residue 210 [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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PDB3eeb Small molecule-induced allosteric activation of the Vibrio cholerae RTX cysteine protease domain
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T28 R29 K54 H55 R85 S136 S169 R171 R182 K183 K195 K200
Binding residue
(residue number reindexed from 1)		T24 R25 K50 H51 R81 S132 S165 R167 R178 K179 K191 K196
Annotation score1
Binding affinityMOAD: Kd=1.3uM
Enzymatic activity
Enzyme Commision number 2.3.1.-
3.4.22.-
6.3.2.-
External links
PDB RCSB:3eeb, PDBe:3eeb, PDBj:3eeb
PDBsum3eeb
PubMed18845756
UniProtQ9KS12|MARTX_VIBCH Multifunctional-autoprocessing repeats-in-toxin (Gene Name=rtxA)

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