Structure of PDB 2jbt Chain C Binding Site BS01

Receptor Information
>2jbt Chain C (length=399) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLVYTHAQTPDVSGVSMLEKIQQILPQIAKNAESAEQLRRVPDENIKLLK
EIGLHRAFQPKVYGGLEMSLPDFANCIVTLAGACAGTAWAFSLLCTHSHQ
IAMFSKQLQDEIWLKDPDATASSSIAPFGKVEEVEGGIILNGDYGWSSGC
DHAEYAIVGFNRFDADGNKIYSFGVIPRSDYEIVDNWYAQAIKSSGSKML
KLVNVFIPEYRISKAKDMMEGKSAGFGLYPDSKIFYTPYRPYFASGFSAV
SLGIAERMIEAFKEKQRNRVRAYTGANVGLATPALMRIAESTHQVAAARA
LLEKTWEDHRIHGLNHQYPNKETLAFWRTNQAYAVKMCIEAVDRLMAAAG
ATSFMDNSELQRLFRDAHMTGAHAYTDYDVCAQILGRELMGMEPDPTMV
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain2jbt Chain B Residue 1423 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jbt Structure of the Monooxygenase Component of a Two-Component Flavoprotein Monooxygenase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y296 G373 A374 T375
Binding residue
(residue number reindexed from 1)		Y273 G350 A351 T352
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.14.9: 4-hydroxyphenylacetate 3-monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0004497 monooxygenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
GO:0052881 4-hydroxyphenylacetate 3-monooxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2jbt, PDBe:2jbt, PDBj:2jbt
PDBsum2jbt
PubMed17227849
UniProtQ6Q272|HPAH_ACIBA p-hydroxyphenylacetate 3-hydroxylase, oxygenase component (Gene Name=C2-hpah)

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