Structure of PDB 1n1d Chain B Binding Site BS02

Receptor Information
>1n1d Chain B (length=126) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKVITYGTFDLLHWGHIKLLERAKQLGDYLVVAISTDEFNLQKQKKAYH
SYEHRKLILETIRYVDEVIPEKNWEQKKQDIIDHNIDVFVMGDDWEGKFD
FLKDQCEVVYLPRTEGISTTKIKEEI
Ligand information
Ligand IDC2G
InChIInChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7+,9+,10+,11+/m0/s1
InChIKeyHHPOUCCVONEPRK-CNYIRLTGSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC(O)CO)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)OC[C@@H](O)CO)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(CO)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)OC[C@H](CO)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)CO)[CH](O)[CH]2O
FormulaC12 H21 N3 O13 P2
Name[CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER;
CYTIDINE 5'-DIPHOSPHOGLYCEROL
ChEMBL
DrugBankDB02484
ZINCZINC000008551188
PDB chain1n1d Chain B Residue 230 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n1d Glycerol-3-phosphate cytidylyltransferase. Structural changes induced by binding of CDP-glycerol and the role of lysine residues in catalysis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G8 T9 F10 K44 E71 G92 W95 F99 R113 T114 I117
Binding residue
(residue number reindexed from 1)		G8 T9 F10 K44 E71 G92 W95 F99 R113 T114 I117
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K44 K46
Catalytic site (residue number reindexed from 1) K44 K46
Enzyme Commision number 2.7.7.39: glycerol-3-phosphate cytidylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
GO:0047348 glycerol-3-phosphate cytidylyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0019350 teichoic acid biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1n1d, PDBe:1n1d, PDBj:1n1d
PDBsum1n1d
PubMed14506262
UniProtP27623|TAGD_BACSU Glycerol-3-phosphate cytidylyltransferase (Gene Name=tagD)

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