Structure of PDB 3gcd Chain B Binding Site BS02

Receptor Information
>3gcd Chain B (length=202) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KILHNQNVNSWGPITVTPTTDGGETRFDGQIIVQMENDPVVAKAAANLAG
KHAESSVVVQLDSDGNYRVVYGDPSKLDGKLRWQLVGHGRDHSETNNTRL
SGYSADELAVKLAKFQQSFNQAENINNKPDHISIVGCSLVSDDKQKGFGH
QFINAMDANGLRVDVSVRSSELAVDEAGRKHTKDANGDWVQKAENNKVSL
SW
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 chain3gcd Chain B Residue 214 [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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PDB3gcd Mechanistic and structural insights into the proteolytic activation of Vibrio cholerae MARTX toxin.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		T28 R29 K54 H55 R85 S169 R171 R182 K183 K195 K200
Binding residue
(residue number reindexed from 1)		T25 R26 K51 H52 R82 S166 R168 R179 K180 K192 K197
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
3.4.22.-
6.3.2.-
External links
PDB RCSB:3gcd, PDBe:3gcd, PDBj:3gcd
PDBsum3gcd
PubMed19465933
UniProtQ9KS12|MARTX_VIBCH Multifunctional-autoprocessing repeats-in-toxin (Gene Name=rtxA)

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