Structure of PDB 3fzy Chain A Binding Site BS01

Receptor Information
>3fzy Chain A (length=216) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLYFQSNALADGKILHNQNVNSWGPITVTPTTDGGETRFDGQIIVQMEN
DPVVAKAAANLAGKHAESSVVVQLDSDGNYRVVYGDPSKLDGKLRWQLVG
HGRDHSETNNTRLSGYSADELAVKLAKFQQSFNQAENINNKPDHISIVGS
SLVSDDKQKGFGHQFINAMDANGLRVDVSVRSSELAVDEAGRKHTKDANG
DWVQKAENNKVSLSWD
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 chain3fzy Chain A Residue 8000 [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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PDB3fzy Structural and molecular mechanism for autoprocessing of MARTX toxin of Vibrio cholerae at multiple sites
Resolution1.95 Å
Binding residue
(original residue number in PDB)		E3455 T3456 R3457 K3482 H3483 R3513 S3564 S3597 R3599 R3610 K3611 K3623 K3628
Binding residue
(residue number reindexed from 1)		E37 T38 R39 K64 H65 R95 S146 S179 R181 R192 K193 K205 K210
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.74,Kd=0.18uM
Enzymatic activity
Enzyme Commision number 2.3.1.-
3.4.22.-
6.3.2.-
External links
PDB RCSB:3fzy, PDBe:3fzy, PDBj:3fzy
PDBsum3fzy
PubMed19620709
UniProtQ9KS12|MARTX_VIBCH Multifunctional-autoprocessing repeats-in-toxin (Gene Name=rtxA)

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