Structure of PDB 1nfb Chain A Binding Site BS01

Receptor Information

>1nfb Chain A (length=396) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKI
TLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKK
YEQGFITDPVVLSPGIPITDTGRMGSAPAGITLKEANEILQRSKKGKLPI
VNEDDEVAIIANRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGV
DVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGV
DALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQ
NVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMDKGS
IHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQ

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

1nfb 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	1nfb The Conformation of NAD Bound to Human Inosine Monophosphate Dehydrogenase Type II
Resolution	2.9 Å
Binding residue (original residue number in PDB)	S68 M70 G328 S329 I330 C331 D364 G365 G366 G387 S388
Binding residue (residue number reindexed from 1)	S59 M61 G260 S261 I262 C263 D296 G297 G298 G319 S320
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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Cellular Component

External links

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

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