Structure of PDB 1oj4 Chain B Binding Site BS01

Receptor Information
>1oj4 Chain B (length=283) Species: 217992 (Escherichia coli O6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRTQWPSPAKLNLFLYITGQRADGYHTLQTLFQFLDYGDTISIELRDDGD
IRLLTPVEGVEHEDNLIVRAARLLMKTAADSGRLPTGSGANISIDKRLPM
GGGLGGGSSNAATVLVALNHLWQCGLSMDELAEMGLTLGADVPVFVRGHA
AFAEGVGEILTPVDPPEKWYLVAHPGVSIPTPVIFKDPELPRNTPKRSIE
TLLKCEFSNDCEVIARKRFREVDAVLSWLLEYAPSRLTGTGACVFAEFDT
ESEARQVLEQAPEWLNGFVAKGVNLSPLHRAML
Ligand information
Ligand IDCDM
InChIInChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1
InChIKeyYFAUKWZNPVBCFF-XHIBXCGHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)O
CACTVS 3.341C[C@](O)(CO)[C@H](O)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
CACTVS 3.341C[C](O)(CO)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
ACDLabs 10.04O=P(O)(OCC(O)C(O)(C)CO)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
OpenEye OEToolkits 1.5.0C[C@](CO)([C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O
FormulaC14 H25 N3 O14 P2
Name4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
ChEMBLCHEMBL1231708
DrugBankDB03687
ZINCZINC000008419042
PDB chain1oj4 Chain B Residue 1284 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1oj4 Biosynthesis of Isoprenoids: Crystal Structure of 4-Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase
Resolution2.01 Å
Binding residue
(original residue number in PDB)		K10 N12 Y25 H26 F32 A140 D141 V156 T181 F185
Binding residue
(residue number reindexed from 1)		K10 N12 Y25 H26 F32 A140 D141 V156 T181 F185
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K10 D141
Catalytic site (residue number reindexed from 1) K10 D141
Enzyme Commision number 2.7.1.148: 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0050515 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol kinase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0016114 terpenoid biosynthetic process
GO:0016310 phosphorylation
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1oj4, PDBe:1oj4, PDBj:1oj4
PDBsum1oj4
PubMed12878729
UniProtQ8FI04|ISPE_ECOL6 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (Gene Name=ispE)

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