Structure of PDB 2p0d Chain A Binding Site BS01

Receptor Information

>2p0d Chain A (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SHEVEKSGLLNMTKIAQGGRKLRKNWGPSWVVLTGNSLVFYREPRPESSV
DLRGAALAHGRHLSSRRNVLHIRTIPGHEFLLQSDHETELRAWHRALRTV
IERLVRW

Ligand information

Ligand ID

I3P

InChI

InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1

InChIKey

MMWCIQZXVOZEGG-XJTPDSDZSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O
OpenEye OEToolkits 1.5.0	C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
CACTVS 3.341	O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.5.0	[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
CACTVS 3.341	O[C@@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O

Formula

C6 H15 O15 P3

Name

D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE

PDB chain

2p0d Chain A Residue 800 [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	2p0d Non-canonical Interaction of Phosphoinositides with Pleckstrin Homology Domains of Tiam1 and ArhGAP9.
Resolution	1.811 Å
Binding residue (original residue number in PDB)	R342 K343 W345 S397 S398
Binding residue (residue number reindexed from 1)	R23 K24 W26 S64 S65
Annotation score	4
Binding affinity	PDBbind-CN: -logKd/Ki=7.00,Kd=0.1uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2p0d, PDBe:2p0d, PDBj:2p0d
PDBsum	2p0d
PubMed	17339315
UniProt	Q9BRR9\|RHG09_HUMAN Rho GTPase-activating protein 9 (Gene Name=ARHGAP9)

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