Structure of PDB 2jbs Chain C Binding Site BS02

Receptor Information
>2jbs Chain C (length=400) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRLVYTHAQTPDVSGVSMLEKIQQILPQIAKNAESAEQLRRVPDENIKLL
KEIGLHRAFQPKVYGGLEMSLPDFANCIVTLAGACAGTAWAFSLLCTHSH
QIAMFSKQLQDEIWLKDPDATASSSIAPFGKVEEVEGGIILNGDYGWSSG
CDHAEYAIVGFNRFDADGNKIYSFGVIPRSDYEIVDNWYAQAIKSSGSKM
LKLVNVFIPEYRISKAKDMMEGKSAGFGLYPDSKIFYTPYRPYFASGFSA
VSLGIAERMIEAFKEKQRNRVRAYTGANVGLATPALMRIAESTHQVAAAR
ALLEKTWEDHRIHGLNHQYPNKETLAFWRTNQAYAVKMCIEAVDRLMAAA
GATSFMDNSELQRLFRDAHMTGAHAYTDYDVCAQILGRELMGMEPDPTMV
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 chain2jbs Chain C Residue 1423 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jbs Structure of the Monooxygenase Component of a Two-Component Flavoprotein Monooxygenase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W112 L116 S146 I148 W169 S170 S171 M392 H396 A397
Binding residue
(residue number reindexed from 1)		W90 L94 S124 I126 W147 S148 S149 M370 H374 A375
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:2jbs, PDBe:2jbs, PDBj:2jbs
PDBsum2jbs
PubMed17227849
UniProtQ6Q272|HPAH_ACIBA p-hydroxyphenylacetate 3-hydroxylase, oxygenase component (Gene Name=C2-hpah)

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