Structure of PDB 4d4i Chain A Binding Site BS01

Receptor Information
>4d4i Chain A (length=481) Species: 1160 (Planktothrix agardhii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKQSIHQLFETQVERTPEAVAVLSEQGQLTYEELNTKANQLAHYLRTLGV
KSETLVGVCVDRSLEMVIGLLAILKAGGAYVPLDPTYPRERLTYMVQDAQ
ISVLVTQTQWSNLISDYQGQVICLDSQWAKIASYSQENLVNTVNPENLAY
VIYTSGSTGKPKGVMIEHQSLVNFTKLAIAQYQITTSDRTLQFVSISFDV
AAEEIYVTLCSGATLILRTEEMISSIPSFVQKSQDWQITVWSLPTAYWHL
LVNELVKSKIALPDSLRLVIIGGERVQPELVRMWFKNVGNFPELINVYGP
TEGTIAVSLCRLSQLTESQRNRTEIPIGKSLGENISVYVLDETLKTVPPE
TPGEIYIGGTALARGYLNRPELTAQKFIQDPFSPSERLYKTGDLGRYLAD
GNLEYLGRVDHQVKINGFRVELGEIETVLLQHHQVAQAVVIDRRLVAYLV
PHSTEENLTVTLQQFLKNKLPSYMIPATFVV
Ligand information
Ligand IDARG
InChIInChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1
InChIKeyODKSFYDXXFIFQN-BYPYZUCNSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)N)CNC(=[NH2+])N
CACTVS 3.341N[C@@H](CCCNC(N)=[NH2+])C(O)=O
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N
CACTVS 3.341N[CH](CCCNC(N)=[NH2+])C(O)=O
ACDLabs 10.04O=C(O)C(N)CCCN\C(=[NH2+])N
FormulaC6 H15 N4 O2
NameARGININE
ChEMBL
DrugBank
ZINC
PDB chain4d4i Chain A Residue 1491 [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]
PDB4d4i Structural Elucidation of the Bispecificity of a Domains as a Basis for Activating Non-Natural Amino Acids.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V201 E204 I271 G273 G274 V298 Y299 G300 I306
Binding residue
(residue number reindexed from 1)		V200 E203 I270 G272 G273 V297 Y298 G299 I305
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T155 F175 T302 E303 K415 R420
Catalytic site (residue number reindexed from 1) T154 F174 T301 E302 K414 R419
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0031177 phosphopantetheine binding
GO:0046872 metal ion binding
Biological Process
GO:0043041 amino acid activation for nonribosomal peptide biosynthetic process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4d4i, PDBe:4d4i, PDBj:4d4i
PDBsum4d4i
PubMed26096082
UniProtG0WVH3

[Back to BioLiP]