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BioLiP

Structure of PDB 2j4j Chain E Binding Site BS03

Receptor Information

>2j4j Chain E (length=216) Species: 273057 (Saccharolobus solfataricus P2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MNIILKISGKFFDEDNVDNLIVLRQSIKELADNGFRVGIVTGGGSTARRY
IKLAREIGIGEAYLDLLGIWASRLNAYLVMFSLQDLAYMHVPQSLEEFIQ
DWSHGKVVVTGGFQPGQSTAAVAALVAEASSSKTLVVATNVDGVYEKDPR
IYADVKLIPHLTTQDLRKILEELLDPLAIKIVERSKIRVIVMNYRKLNRI
IDILKGEEVSSIIEPV

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

2j4j Chain E Residue 228 [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	2j4j Structural and Enzymatic Investigation of the Sulfolobus Solfataricus Uridylate Kinase Shows Competitive Utp Inhibition and the Lack of GTP Stimulation
Resolution	2.1 Å
Binding residue (original residue number in PDB)	K6 S8 G9 K10 G44 R48 T139 N140 Y145 K147 D148 P149 L183
Binding residue (residue number reindexed from 1)	K6 S8 G9 K10 G44 R48 T139 N140 Y145 K147 D148 P149 L173
Annotation score	3

Enzymatic activity

Enzyme Commision number

2.7.4.22: UMP kinase.

Gene Ontology

	Molecular Function
GO:0005524	ATP binding
GO:0009041	UMP/dUMP kinase activity
GO:0016301	kinase activity
GO:0033862	UMP kinase activity

	Biological Process
GO:0006221	pyrimidine nucleotide biosynthetic process
GO:0006225	UDP biosynthetic process
GO:0016310	phosphorylation
GO:0044210	'de novo' CTP biosynthetic process
GO:0046940	nucleoside monophosphate phosphorylation

	Cellular Component
GO:0005737	cytoplasm

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External links

PDB	RCSB:2j4j, PDBe:2j4j, PDBj:2j4j
PDBsum	2j4j
PubMed	17297917
UniProt	Q97ZE2\|PYRH_SACS2 Uridylate kinase (Gene Name=pyrH)

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