Structure of PDB 8yjc Chain A Binding Site BS01

Receptor Information

>8yjc Chain A (length=210) Species: 914127 (Vibrio vulnificus MO6-24/O) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TKEALAGGKILHNQNVNDWERVVVTPTADGGESRFDGQIIVQMENDDVVA
KAAANLAGKHPESSVVVQIDSDGNYRVVYGDPSKLDGKLRWQLVGHGRDD
SESNNTRLSGYSADELAVKLAKFQQSFNQAENINNKPDHISIVGASLVSD
DKQKGFGHQFINAMDANGLRVDVSVRSSELAVDEAGRKHTKDANGDWVQK
AENNKVSLSW

Ligand information

Ligand ID

IHP

InChI

InChI=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-

InChIKey

IMQLKJBTEOYOSI-GPIVLXJGSA-N

SMILES

Software	SMILES
CACTVS 3.385	O[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 3.385	O[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

Formula

C6 H18 O24 P6

Name

INOSITOL HEXAKISPHOSPHATE;
MYO-INOSITOL HEXAKISPHOSPHATE;
INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE

PDB chain

8yjc Chain A Residue 3802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8yjc Structural basis of the activation of MARTX cysteine protease from Vibrio vunificus
Resolution	1.3 Å
Binding residue (original residue number in PDB)	S3615 R3616 K3641 H3642 R3672 S3723 S3756 R3758 R3769 K3770 K3782 K3787
Binding residue (residue number reindexed from 1)	S33 R34 K59 H60 R90 S141 S174 R176 R187 K188 K200 K205
Annotation score	1

External links

PDB	RCSB:8yjc, PDBe:8yjc, PDBj:8yjc
PDBsum	8yjc
PubMed	39093838
UniProt	A0A2S3R7M0\|MARTX_VIBVL Multifunctional-autoprocessing repeats-in-toxin (Gene Name=CRN52_02910)

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