Structure of PDB 4k8t Chain A Binding Site BS02

Receptor Information
>4k8t Chain A (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 IDE34
InChIInChI=1S/C9H12N2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,10-11H2,1H3
InChIKeyNUJBTXFFJUGENN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCOC(=O)c1ccc(N)c(N)c1
ACDLabs 12.01O=C(OCC)c1cc(N)c(N)cc1
OpenEye OEToolkits 1.7.6CCOC(=O)c1ccc(c(c1)N)N
FormulaC9 H12 N2 O2
Nameethyl 3,4-diaminobenzoate
ChEMBL
DrugBank
ZINCZINC000000071497
PDB chain4k8t 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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PDB4k8t Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with ethyl 3,4-diaminobenzoate
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F107 P109 R112 Y128
Binding residue
(residue number reindexed from 1)		F109 P111 R114 Y130
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:4k8t, PDBe:4k8t, PDBj:4k8t
PDBsum4k8t
PubMed
UniProtQ2KDX6

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