Structure of PDB 1kvk Chain A Binding Site BS02

Receptor Information
>1kvk Chain A (length=378) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLSEVLLVSAPGKVILHGEHAVVHGKVALAVALNLRTFLVLRPQSNGKVS
LNLPNVGIKQVWDVATLQLLDTEKLKKVAGLPRDCVGNEGLSLLAFLYLY
LAICRKQRTLPSLDIMVWSELPPGAGLGSSAAYSVCVAAALLTACEEVTN
PLKDRGSIGSWPEEDLKSINKWAYEGERVIHGNPSGVDNSVSTWGGALRY
QQGKMSSLKRLPALQILLTNTKVPRSTKALVAGVRSRLIKFPEIMAPLLT
SIDAISLECERVLGEMAAAPVPEQYLVLEELMDMNQHHLNALGVGHASLD
QLCQVTAAHGLHSKLTGAGGGGCGITLLKPGLERAKVEAAKQALTGCGFD
CWETSIGAPGVSMHSATSIEDPVRQALG
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1kvk Chain A Residue 535 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kvk The Structure of a Binary complex between a Mammalian Mevalonate Kinase and ATP: Insights into the Reaction Mechanism and Human Inherited Disease
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N104 E105 S108 G140 G142 G144 S145 S146 I196
Binding residue
(residue number reindexed from 1)		N88 E89 S92 G124 G126 G128 S129 S130 I180
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.36: mevalonate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003729 mRNA binding
GO:0004496 mevalonate kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:1990825 sequence-specific mRNA binding
Biological Process
GO:0006695 cholesterol biosynthetic process
GO:0006720 isoprenoid metabolic process
GO:0008299 isoprenoid biosynthetic process
GO:0016125 sterol metabolic process
GO:0016310 phosphorylation
GO:0017148 negative regulation of translation
GO:0019287 isopentenyl diphosphate biosynthetic process, mevalonate pathway
GO:0045540 regulation of cholesterol biosynthetic process
GO:0050728 negative regulation of inflammatory response
Cellular Component
GO:0005737 cytoplasm
GO:0005777 peroxisome
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:1kvk, PDBe:1kvk, PDBj:1kvk
PDBsum1kvk
PubMed11877411
UniProtP17256|KIME_RAT Mevalonate kinase (Gene Name=Mvk)

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