Structure of PDB 4k9c Chain B Binding Site BS03

Receptor Information
>4k9c Chain B (length=330) Species: 347834 (Rhizobium etli CFN 42) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTRFDVLTVGNAIVDIISRCNDQFLIDNQITKAAMNLIDAERAELLYSRM
GPALEASGGSAGNTAAGVANLGGKAAYFGNVAADQLGDIFTHDIRAQGVH
YQTKPKGAFPPTARSMIFVTEDGERSMNTYLGACVELGPEDVEADVVADA
KVTYFEGYLWDPPRAKEAILDCARIAHQHGREMSMTLSDSFCVDRYRGEF
LDLMRSGKVDIVFANRQEALSLYQTDDFEEALNRIAADCKIAAVTMSENG
AVILKGRERYYVNAIRIREVVDTTGAGDLFASGFLYGYTQGRSLEDCGKL
GCLAAGIVIQQIGPRPMTSLSEAAKQAGLI
Ligand information
Ligand IDC29
InChIInChI=1S/C10H11NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyXWYHWMDBIRZPFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c2ccc1c(OCCN1C)c2
CACTVS 3.370CN1CCOc2cc(ccc12)C(O)=O
OpenEye OEToolkits 1.7.6CN1CCOc2c1ccc(c2)C(=O)O
FormulaC10 H11 N O3
Name4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000004271792
PDB chain4k9c Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k9c CRYSTAL STRUCTURE OF probable sugar kinase protein from Rhizobium etli CFN 42 complexed with N-(HYDROXYMETHYL)BENZAMIDE and 4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-CARBOXYLIC ACID
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S188 F189 D192 S219 Q222
Binding residue
(residue number reindexed from 1)		S190 F191 D194 S221 Q224
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R123 G273 A274 G275 D276
Catalytic site (residue number reindexed from 1) R125 G275 A276 G277 D278
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:4k9c, PDBe:4k9c, PDBj:4k9c
PDBsum4k9c
PubMed
UniProtQ2KDX6

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