Structure of PDB 5uio Chain C Binding Site BS02

Receptor Information

>5uio Chain C (length=160) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MMISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWES
IGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRV
YEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSH
SYCFEILERR

Ligand information

Ligand ID

8DM

InChI

InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1

InChIKey

GADGMZDHLQLZRI-VIFPVBQESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
CACTVS 3.385	Nc1ccc(cc1)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.385	Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
ACDLabs 12.01	c1(ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)N
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N

Formula

C12 H14 N2 O5

Name

N-(4-aminobenzene-1-carbonyl)-L-glutamic acid

PDB chain

5uio Chain C Residue 202 [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	5uio A Structural Basis for Biguanide Activity.
Resolution	1.929 Å
Binding residue (original residue number in PDB)	L28 F31 K32 R52 R57
Binding residue (residue number reindexed from 1)	L29 F32 K33 R53 R58
Annotation score	2

Enzymatic activity

Catalytic site (original residue number in PDB)	I5 M20 W22 D27 L28 F31 L54 I91 T113
Catalytic site (residue number reindexed from 1)	I6 M21 W23 D28 L29 F32 L55 I92 T114
Enzyme Commision number	1.5.1.3: dihydrofolate reductase.

Gene Ontology

	Molecular Function
GO:0004146	dihydrofolate reductase activity
GO:0005515	protein binding
GO:0005542	folic acid binding
GO:0016491	oxidoreductase activity
GO:0050661	NADP binding
GO:0051870	methotrexate binding
GO:0051871	dihydrofolic acid binding
GO:0070401	NADP+ binding
GO:0070402	NADPH binding

	Biological Process
GO:0006730	one-carbon metabolic process
GO:0009257	10-formyltetrahydrofolate biosynthetic process
GO:0009410	response to xenobiotic stimulus
GO:0031427	response to methotrexate
GO:0046452	dihydrofolate metabolic process
GO:0046654	tetrahydrofolate biosynthetic process
GO:0046655	folic acid metabolic process
GO:0046656	folic acid biosynthetic process
GO:0046677	response to antibiotic

	Cellular Component
GO:0005829	cytosol

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:5uio, PDBe:5uio, PDBj:5uio
PDBsum	5uio
PubMed	28766937
UniProt	P0ABQ4\|DYR_ECOLI Dihydrofolate reductase (Gene Name=folA)

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