Structure of PDB 4q7c Chain B Binding Site BS03

Receptor Information
>4q7c Chain B (length=341) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRLAYVKNHEIYGEKLLGLTLRERIEKTLQRAGFDVRFFDELSLEEAEDY
LIILEPVLILERDLLLEGRKILVSDGFTVGYFFGGDFRTVFDGNLQSSIE
KYLSLNNLESYEIWAIKLSNDNLKTAEKLLLSSLIKAKRTGLKPAYYDGW
IAREINRKVSLRISRLLADTSVTPNQITVFSFFLSLVGSALFLLNSYLTT
LLAGVIIQLHSIIDGCDGEIARLKFMESKYGAWLDGVLDRYSDFIIVFSI
TYVLSASNPVYWIIGFLAAFASLMIAYTGDKFVAAYMRTYSPEGFAIPIT
RDFRLLIIFACSVVNLPSLALVIIALLGNFEALRRIVALRS
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 chain4q7c Chain B Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q7c Structural basis for catalysis in a CDP-alcohol phosphotransferase.
Resolution3.102 Å
Binding residue
(original residue number in PDB)		K136 R157 P174 N175 T178 S211 D214 G218 A221 R222 E227 G231 A232 D235
Binding residue
(residue number reindexed from 1)		K136 R157 P174 N175 T178 S211 D214 G218 A221 R222 E227 G231 A232 D235
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016740 transferase activity
GO:0016780 phosphotransferase activity, for other substituted phosphate groups
GO:0046872 metal ion binding
Biological Process
GO:0008654 phospholipid biosynthetic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4q7c, PDBe:4q7c, PDBj:4q7c
PDBsum4q7c
PubMed24923293
UniProtO27985

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