Structure of PDB 2ww4 Chain A Binding Site BS01
Receptor Information
>2ww4 Chain A (length=283) Species:
562
(Escherichia coli) [
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MRTQWPSPAKLNLFLYITGQRADGYHTLQTLFQFLDYGDTISIELRDDGD
IRLLTPVEGVEHEDNLIVRAARLLMKTAADSGRLPTGSGANISIDKRLPM
GGGLGGGSSNAATVLVALNHLWQCGLSMDELAEMGLTLGADVPVFVRGHA
AFAEGVGEILTPVDPPEKWYLVAHPGVSIPTPVIFKDPELPRNTPKRSIE
TLLKCEFSNDCEVIARKRFREVDAVLSWLLEYAPSRLTGTGACVFAEFDT
ESEARQVLEQAPEWLNGFVAKGVNLSPLHRAML
Ligand information
Ligand ID
ADP
InChI
InChI=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
InChIKey
XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Formula
C10 H15 N5 O10 P2
Name
ADENOSINE-5'-DIPHOSPHATE
ChEMBL
CHEMBL14830
DrugBank
DB16833
ZINC
ZINC000012360703
PDB chain
2ww4 Chain A Residue 1284 [
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Receptor-Ligand Complex Structure
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PDB
2ww4
A Triclinic Crystal Form of Escherichia Coli 4-Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase and Reassessment of the Quaternary Structure.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
N65 L66 K96 M100 G101 G105 G106 G107 S108 N110
Binding residue
(residue number reindexed from 1)
N65 L66 K96 M100 G101 G105 G106 G107 S108 N110
Annotation score
5
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
PDBsum
2ww4
PubMed
20208151
UniProt
P62615
|ISPE_ECOLI 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (Gene Name=ispE)
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