Structure of PDB 8tbs Chain C Binding Site BS01

Receptor Information

>8tbs Chain C (length=512) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRS
VERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRP
VAIALDTKGPEIRTGIPESEVELVKGSQVLVTVDPAGNANTVWVDYPNIV
RVVPVGGRIYIDDGLISLVVQKIGLVTQVENGGVLGSRKGVNLPGAQVDL
PGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKII
SKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCN
LAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKG
NFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVE
AAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRG
VFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPG
SGYTNIMRVLSI

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

8tbs Chain C Residue 601 [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	8tbs Structure-Based Design of AG-946, a Pyruvate Kinase Activator.
Resolution	2.35 Å
Binding residue (original residue number in PDB)	L474 T475 T476 T477 S480 W525 R532 T556 G557 G561 S562 G563
Binding residue (residue number reindexed from 1)	L413 T414 T415 T416 S419 W464 R471 T495 G496 G500 S501 G502
Annotation score	1

Enzymatic activity

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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Biological Process

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Cellular Component

External links

PDB	RCSB:8tbs, PDBe:8tbs, PDBj:8tbs
PDBsum	8tbs
PubMed	38109501
UniProt	P30613\|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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