Structure of PDB 1vpa Chain A Binding Site BS01

Receptor Information
>1vpa Chain A (length=221) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMNVAILLAAGKGERMSENVPKQFLEIEGRMLFEYPLSTFLKSEAIDGV
VIVTRREWFEVVEKRVFHEKVLGIVEGGDTRSQSVRSALEFLEKFSPSYV
LVHDSARPFLRKKHVSEVLRRARETGAATLALKNSDALVRVENDRIEYIP
RKGVYRILTPQAFSYEILKKAHENGGEWADDTEPVQKLGVKIALVEGDPL
CFKVTFKEDLELARIIAREWE
Ligand information
Ligand IDCTP
InChIInChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyPCDQPRRSZKQHHS-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
FormulaC9 H16 N3 O14 P3
NameCYTIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL223533
DrugBankDB02431
ZINCZINC000003861746
PDB chain1vpa Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vpa Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (TM1393) from Thermotoga maritima at 2.67 A resolution
Resolution2.67 Å
Binding residue
(original residue number in PDB)		L7 A9 G10 K11 G12 E13 R14 K21 T78 R79 S82 D102 S103 K201
Binding residue
(residue number reindexed from 1)		L9 A11 G12 K13 G14 E15 R16 K23 T80 R81 S84 D104 S105 K203
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.60: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016779 nucleotidyltransferase activity
GO:0050518 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase activity
GO:0070567 cytidylyltransferase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
Cellular Component
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:1vpa, PDBe:1vpa, PDBj:1vpa
PDBsum1vpa
PubMed
UniProtQ9X1B3|ISPD_THEMA 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (Gene Name=ispD)

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