Structure of PDB 4k8k Chain A Binding Site BS02

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 ID1PJ
InChIInChI=1S/C11H12O3/c1-14-9-4-2-8(3-5-9)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
InChIKeyWCPFQQHADRJANG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)C2(CC2)C(O)=O
OpenEye OEToolkits 1.7.6COc1ccc(cc1)C2(CC2)C(=O)O
ACDLabs 12.01O=C(O)C2(c1ccc(OC)cc1)CC2
FormulaC11 H12 O3
Name1-(4-methoxyphenyl)cyclopropanecarboxylic acid
ChEMBL
DrugBank
ZINCZINC000000394733
PDB chain4k8k Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		A38 A41 E42 Y45 P109 R112 M114 Y128
Binding residue
(residue number reindexed from 1)		A41 A44 E45 Y48 P112 R115 M117 Y131
Annotation score1
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

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

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