Structure of PDB 4k8k Chain A Binding Site BS01

Receptor Information
>4k8k Chain A (length=331) Species: 347834 (Rhizobium etli CFN 42) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMTRFDVLTVGNAIVDIISRCNDQFLIDNQITKAAMNLIDAERAELLYSR
MGPALEASGGSAGNTAAGVANLGGKAAYFGNVAADQLGDIFTHDIRAQGV
HYQTKPKGAFPPTARSMIFVTEDGERSMNTYLGACVELGPEDVEADVVAD
AKVTYFEGYLWDPPRAKEAILDCARIAHQHGREMSMTLSDSFCVDRYRGE
FLDLMRSGKVDIVFANRQEALSLYQTDDFEEALNRIAADCKIAAVTMSEN
GAVILKGRERYYVNAIRIREVVDTTGAGDLFASGFLYGYTQGRSLEDCGK
LGCLAAGIVIQQIGPRPMTSLSEAAKQAGLI
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain4k8k Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4k8k Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with 1-(4-methoxyphenyl)-1-cyclopropane and 2-aminoperimidine
Resolution1.5 Å
Binding residue
(original residue number in PDB)		N9 I11 D13 M33 G56 G57 S58 N61 M125 T127 E154 Y156 T272 D276 P312
Binding residue
(residue number reindexed from 1)		N12 I14 D16 M36 G59 G60 S61 N64 M128 T130 E157 Y159 T275 D279 P315
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R123 G273 A274 G275 D276
Catalytic site (residue number reindexed from 1) R126 G276 A277 G278 D279
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4k8k, PDBe:4k8k, PDBj:4k8k
PDBsum4k8k
PubMed
UniProtQ2KDX6

[Back to BioLiP]