Structure of PDB 4ima Chain A Binding Site BS02

Receptor Information

>4ima Chain A (length=522) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGP
ASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFSPLSY
RPVAIALDTKGPEIRTGILQSEVELVKGSQVLVTVDPAFRTRGNANTVWV
DYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGV
NLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALG
PEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLA
QKMMIGRCNLAGKPVVCATQMLESMITKARPTRAETSDVANAVLDGADCI
MLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPT
EVTAIGAVEAAFKCMAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQA
ARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLV
IVVTGWRPGSGYTNIMRVLSIS

Ligand information

Ligand ID

FBP

InChI

InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1

InChIKey

RNBGYGVWRKECFJ-ARQDHWQXSA-N

SMILES

Software	SMILES
CACTVS 3.341	O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O
CACTVS 3.341	O[CH]1[CH](O)[C](O)(CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O
ACDLabs 10.04	O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
OpenEye OEToolkits 1.5.0	C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0	C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O

Formula

C6 H14 O12 P2

Name

1,6-di-O-phosphono-beta-D-fructofuranose;
BETA-FRUCTOSE-1,6-DIPHOSPHATE;
FRUCTOSE-1,6-BISPHOSPHATE;
1,6-di-O-phosphono-beta-D-fructose;
1,6-di-O-phosphono-D-fructose;
1,6-di-O-phosphono-fructose

PDB chain

4ima Chain A Residue 603 [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	4ima Energetic Coupling between an Oxidizable Cysteine and the Phosphorylatable N-Terminus of Human Liver Pyruvate Kinase.
Resolution	1.954 Å
Binding residue (original residue number in PDB)	L443 T444 T445 T446 S449 R501 G526 R528 P529 G530 S531 G532 Y533 T534
Binding residue (residue number reindexed from 1)	L422 T423 T424 T425 S428 R480 G505 R507 P508 G509 S510 G511 Y512 T513
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	R85 R132 K282 T340
Catalytic site (residue number reindexed from 1)	R70 R115 K261 T319
Enzyme Commision number	2.7.1.40: pyruvate kinase.

Gene Ontology

	Molecular Function
GO:0000287	magnesium ion binding
GO:0003824	catalytic activity
GO:0004743	pyruvate kinase activity
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0016301	kinase activity
GO:0030955	potassium ion binding
GO:0046872	metal ion binding
GO:0048029	monosaccharide binding

	Biological Process
GO:0001666	response to hypoxia
GO:0006096	glycolytic process
GO:0007584	response to nutrient
GO:0009749	response to glucose
GO:0010038	response to metal ion
GO:0016310	phosphorylation
GO:0032869	cellular response to insulin stimulus
GO:0033198	response to ATP
GO:0042866	pyruvate biosynthetic process
GO:0051591	response to cAMP
GO:0071872	cellular response to epinephrine stimulus

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0070062	extracellular exosome

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Molecular Function

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Cellular Component

External links

PDB	RCSB:4ima, PDBe:4ima, PDBj:4ima
PDBsum	4ima
PubMed	23270483
UniProt	P30613\|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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