Structure of PDB 1b3o Chain A Binding Site BS01

Receptor Information

>1b3o Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKI
TLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKD
YPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIF
QINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSRPQAT
AVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTE
APGEDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRT
SSAQ

Ligand information

Ligand ID

CPR

InChI

InChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1

InChIKey

ALOBOMYIOYNCBS-KQYNXXCUSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)Cl
CACTVS 3.341	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(Cl)[nH+]cnc23
CACTVS 3.341	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(Cl)[nH+]cnc23
OpenEye OEToolkits 1.5.0	c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)Cl
ACDLabs 10.04	Clc1c2ncn(c2nc[nH+]1)C3OC(C(O)C3O)COP(=O)(O)O

Formula

C10 H13 Cl N4 O7 P

Name

6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE

PDB chain

1b3o Chain A Residue 631 [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	1b3o Crystal structure of human type II inosine monophosphate dehydrogenase: implications for ligand binding and drug design.
Resolution	2.9 Å
Binding residue (original residue number in PDB)	S68 D364 G387 S388
Binding residue (residue number reindexed from 1)	S59 D219 G242 S243
Annotation score	3

Enzymatic activity

Enzyme Commision number

1.1.1.205: IMP dehydrogenase.

Gene Ontology

	Molecular Function
GO:0000166	nucleotide binding
GO:0003677	DNA binding
GO:0003723	RNA binding
GO:0003824	catalytic activity
GO:0003938	IMP dehydrogenase activity
GO:0005515	protein binding
GO:0016491	oxidoreductase activity
GO:0046872	metal ion binding

	Biological Process
GO:0006164	purine nucleotide biosynthetic process
GO:0006177	GMP biosynthetic process
GO:0006183	GTP biosynthetic process
GO:0007623	circadian rhythm
GO:0046651	lymphocyte proliferation
GO:0071353	cellular response to interleukin-4
GO:0097294	'de novo' XMP biosynthetic process

	Cellular Component
GO:0005576	extracellular region
GO:0005634	nucleus
GO:0005737	cytoplasm
GO:0005778	peroxisomal membrane
GO:0005829	cytosol
GO:0016020	membrane
GO:0034774	secretory granule lumen
GO:0070062	extracellular exosome
GO:1904813	ficolin-1-rich granule lumen

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:1b3o, PDBe:1b3o, PDBj:1b3o
PDBsum	1b3o
PubMed	10097070
UniProt	P12268\|IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (Gene Name=IMPDH2)

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