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BioLiP

Structure of PDB 2dwp Chain A Binding Site BS03

Receptor Information

>2dwp Chain A (length=431) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ELTQSRVQKIWVPVDHRNSPTVIVMVGLPARGKTYISKKLTRYLNWIGVP
TKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAALRDVKSYLA
KEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDDPTVVASNI
MEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCDRDLSLIKV
IDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGENEHNLQGRI
GGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQTAEALRLPY
EQWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYRYPTGESYQD
LVQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEEMPYLKCPLH
TVLKLTPVAYGCRVESIYLNVESVCTHRERS

Ligand information

Ligand ID

ACP

InChI

InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

InChIKey

UFZTZBNSLXELAL-IOSLPCCCSA-N

SMILES

Software	SMILES
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04	O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O

Formula

C11 H18 N5 O12 P3

Name

PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE

PDB chain

2dwp Chain A Residue 700 [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	2dwp A Direct Substrate-Substrate Interaction Found in the Kinase Domain of the Bifunctional Enzyme, 6-Phosphofructo-2-kinase/Fructose-2,6-bisphosphatase
Resolution	2.7 Å
Binding residue (original residue number in PDB)	P43 A44 R45 G46 K47 T48 Y49 S152 N163 E166 V167 K168 V217 Y424
Binding residue (residue number reindexed from 1)	P29 A30 R31 G32 K33 T34 Y35 S138 N149 E152 V153 K154 V203 Y410
Annotation score	3

Enzymatic activity

Catalytic site (original residue number in PDB)	R252 H253 N259 S302 E322 H387
Catalytic site (residue number reindexed from 1)	R238 H239 N245 S288 E308 H373
Enzyme Commision number	2.7.1.105: 6-phosphofructo-2-kinase. 3.1.3.46: fructose-2,6-bisphosphate 2-phosphatase.

Gene Ontology

	Molecular Function
GO:0003824	catalytic activity
GO:0003873	6-phosphofructo-2-kinase activity
GO:0004331	fructose-2,6-bisphosphate 2-phosphatase activity
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0016301	kinase activity
GO:0016787	hydrolase activity

	Biological Process
GO:0006000	fructose metabolic process
GO:0006003	fructose 2,6-bisphosphate metabolic process
GO:0006096	glycolytic process
GO:0006915	apoptotic process
GO:0010001	glial cell differentiation
GO:0016310	phosphorylation
GO:0046835	carbohydrate phosphorylation
GO:0061744	motor behavior

	Cellular Component
GO:0005654	nucleoplasm
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:2dwp, PDBe:2dwp, PDBj:2dwp
PDBsum	2dwp
PubMed	17499765
UniProt	Q16875\|F263_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (Gene Name=PFKFB3)

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