Structure of PDB 2ww4 Chain B Binding Site BS01

Receptor Information
>2ww4 Chain B (length=282) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRTQWPSPAKLNLFLYITGQRADGYHTLQTLFQFLDYGDTISIELRDDGD
IRLLTPVEGVEHEDNLIVRAARLLMKTAADSGRLPTGSGANISIDKRLPM
GGGLGGGSSNAATVLVALNHLWQCGLSMDELAEMGLTLGADVPVFVRGHA
AFAEGVGEILTPVDPPEKWYLVAHPGVSIPTPVIFKDPELPRNTPKRSIE
TLLKCEFSNDCEVIARKRFREVDAVLSWLLEYAPSRLTGTGACVFAEFDT
ESEARQVLEQAPEWLNGFVAKGVNLSPLHRAM
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2ww4 Chain B Residue 1283 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ww4 A Triclinic Crystal Form of Escherichia Coli 4-Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase and Reassessment of the Quaternary Structure.
Resolution2.0 Å
Binding residue
(original residue number in PDB)
N65 L66 M100 G101 G105 G107 S108 N110
Binding residue
(residue number reindexed from 1)
N65 L66 M100 G101 G105 G107 S108 N110
Annotation score5
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:0005515 protein binding
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:2ww4, PDBe:2ww4, PDBj:2ww4
PDBsum2ww4
PubMed20208151
UniProtP62615|ISPE_ECOLI 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (Gene Name=ispE)

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