Structure of PDB 1jcn Chain B Binding Site BS01

Receptor Information

>1jcn Chain B (length=395) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TGYVPEDGLTAQQLFASADDLTYNDFLILPGFIDFIADEVDLTSALTRKI
TLKTPLISSPMDTVTEADMAIAMALMGGIGFIHHNCTPEFQANEVRKVKN
FEQGFITDPVVLSPGIPITEVGIVTSRDIDPRIELVVAPAGVTLKEANEI
LQRSKKGKLPIVNDCDELVRTDLKKNRDYPLASKDSQKQLLCGAAVGTRE
DDKYRLDLLTQAGVDVIVLDSSQGNSVYQIAMVHYIKQKYPHLQVIGGNV
VTAAQAKNLIDAGVDGLRVGMGCGSICITQEVMACGRPQGTAVYKVAEYA
RRFGVPIIADGGIQTVGHVVKALALGASTVMMGSLLAATTEAPGEKGSIQ
KFVPYLIAGIQHGCQDIGARSLSVLRSMMYSGELKFEKRTMSAQI

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

1jcn Chain B 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	1jcn Crystal Structure of the Human Type I Inosine Monophosphate Dehydrogenase and Implications for Isoform Specificity
Resolution	2.5 Å
Binding residue (original residue number in PDB)	S68 M70 R322 G328 S329 C331 Q334 D364 G387 S388
Binding residue (residue number reindexed from 1)	S59 M61 R268 G274 S275 C277 Q280 D310 G333 S334
Annotation score	3

Enzymatic activity

Enzyme Commision number

1.1.1.205: IMP dehydrogenase.

Gene Ontology

	Molecular Function
GO:0000166	nucleotide binding
GO:0003676	nucleic acid binding
GO:0003677	DNA binding
GO:0003723	RNA binding
GO:0003824	catalytic activity
GO:0003938	IMP dehydrogenase activity
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

	Cellular Component
GO:0005576	extracellular region
GO:0005634	nucleus
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0034774	secretory granule lumen
GO:0035578	azurophil granule lumen
GO:1904813	ficolin-1-rich granule lumen

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Cellular Component

External links

PDB	RCSB:1jcn, PDBe:1jcn, PDBj:1jcn
PDBsum	1jcn
PubMed
UniProt	P20839\|IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (Gene Name=IMPDH1)

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