Structure of PDB 4gws Chain B Binding Site BS03

Receptor Information

>4gws Chain B (length=327) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAIHRAVRKAGIAHLYG
IAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPE
KRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRN
LVAAGYALYGSATMLVLAMVNGVNCFMYDPAIGEFILVDRDVKIKKKGSI
YSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVY
GGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPT
DIHQRAPIILGSPEDVTELLEIYQKHA

Ligand information

Ligand ID

AMP

InChI

InChI=1S/C10H14N5O7P/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,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

UDMBCSSLTHHNCD-KQYNXXCUSA-N

SMILES

Software	SMILES
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N

Formula

C10 H14 N5 O7 P

Name

ADENOSINE MONOPHOSPHATE

PDB chain

4gws Chain B Residue 403 [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	4gws Hydrophobic Central Cavity in Fructose-1,6-bisphosphatase is Essential for the Synergism in AMP/Fructose 2,6-bisphosphate Inhibition
Resolution	2.75 Å
Binding residue (original residue number in PDB)	G21 A24 G26 T27 M30 K112 Y113 R140 M177
Binding residue (residue number reindexed from 1)	G13 A16 G18 T19 M22 K104 Y105 R132 M169
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	D68 D74 E97 E98 D118 L120 D121 E280
Catalytic site (residue number reindexed from 1)	D60 D66 E89 E90 D110 L112 D113 E272
Enzyme Commision number	3.1.3.11: fructose-bisphosphatase.

Gene Ontology

	Molecular Function
GO:0016208	AMP binding
GO:0016787	hydrolase activity
GO:0016791	phosphatase activity
GO:0042132	fructose 1,6-bisphosphate 1-phosphatase activity
GO:0042578	phosphoric ester hydrolase activity
GO:0042802	identical protein binding
GO:0046872	metal ion binding
GO:0048029	monosaccharide binding

	Biological Process
GO:0005975	carbohydrate metabolic process
GO:0005986	sucrose biosynthetic process
GO:0006000	fructose metabolic process
GO:0006002	fructose 6-phosphate metabolic process
GO:0006094	gluconeogenesis
GO:0006111	regulation of gluconeogenesis
GO:0016311	dephosphorylation
GO:0030308	negative regulation of cell growth
GO:0030388	fructose 1,6-bisphosphate metabolic process
GO:0045820	negative regulation of glycolytic process
GO:0046580	negative regulation of Ras protein signal transduction
GO:0071286	cellular response to magnesium ion
GO:0071466	cellular response to xenobiotic stimulus

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

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Cellular Component

External links

PDB	RCSB:4gws, PDBe:4gws, PDBj:4gws
PDBsum	4gws
PubMed
UniProt	P00636\|F16P1_PIG Fructose-1,6-bisphosphatase 1 (Gene Name=FBP1)

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