Structure of PDB 4d57 Chain A Binding Site BS02

Receptor Information
>4d57 Chain A (length=482) 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
PHSTEENLTVTLQQFLKNKLPSYMIPATFVVL
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4d57 Chain A Residue 1495 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d57 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)		G274 E275 R276 V298 Y299 G300 P301 T302 D394 K415 R420
Binding residue
(residue number reindexed from 1)		G273 E274 R275 V297 Y298 G299 P300 T301 D393 K414 R419
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4d57, PDBe:4d57, PDBj:4d57
PDBsum4d57
PubMed26096082
UniProtG0WVH3

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