Structure of PDB 1h0a Chain A Binding Site BS01

Receptor Information

>1h0a Chain A (length=158) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MSTSSLRRQMKNIVHNYSEAEIKVREATSNDPWGPSSSLMSEIADLTYNV
VAFSEIMSMIWKRLNDHGKNWRHVYKAMTLMEYLIKTGSERVSQQCKENM
YAVQTLKDFQYVDRDGKDQGVNVREKAKQLVALLRDEDRLREERAHALKT
KEKLAQTA

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

1h0a Chain A Residue 1164 [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	1h0a Curvature of Clathrin-Coated Pits Driven by Epsin
Resolution	1.7 Å
Binding residue (original residue number in PDB)	R7 R8 K11 S29 N30 R63 K69 H73
Binding residue (residue number reindexed from 1)	R7 R8 K11 S29 N30 R63 K69 H73
Annotation score	4
Binding affinity	MOAD: Kd=3.6uM PDBbind-CN: -logKd/Ki=5.44,Kd=3.6uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1h0a, PDBe:1h0a, PDBj:1h0a
PDBsum	1h0a
PubMed	12353027
UniProt	O88339\|EPN1_RAT Epsin-1 (Gene Name=Epn1)

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