Structure of PDB 3gfx Chain B Binding Site BS01

Receptor Information
>3gfx Chain B (length=394) Species: 272620 (Klebsiella pneumoniae subsp. pneumoniae MGH 78578) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTTLIYRSQVHPDRPPVDLDALVHRASSKNLPLGITGILLFNGLQFFQV
LEGTEEALESLFSEIQSDPRHRDVVELMRDYSAYRRFHGTGMRILDLRLF
ETDGALEEILRFSTFGVTEPVNDRMFRLLSAFIADGGRYCLPEPLQPSRW
MMMAPQHLPGQPCQFALQAIVEPAKKRVSSFEALIRSPTGGSPVEMFAAI
AAEDRYRFDLESKAYAFALAGQLPLGKHQLAINLLPGSLYHHPDAVGWLM
DSLLAAGLRPDQVLIEVTETEVITCFDQFRKVLKALRVAGMKLAIDDFGA
GYSGLSLLTRFQPDKIKVDAELVRDIHISGTKQAIVASVVRCCEDLGITV
VAEGVETLEEWCWLQSVGIRLFQGFLFSRPCLNGIGEICWPVAR
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 chain3gfx Chain B Residue 1137 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gfx Structure and mechanism of a bacterial light-regulated cyclic nucleotide phosphodiesterase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y7 L23 R26 A27 K30 N31 F47 Q49 L61 E64 I65 D68 R70 H71
Binding residue
(residue number reindexed from 1)		Y7 L23 R26 A27 K30 N31 F47 Q49 L61 E64 I65 D68 R70 H71
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0009882 blue light photoreceptor activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0071949 FAD binding
Biological Process
GO:0009785 blue light signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3gfx, PDBe:3gfx, PDBj:3gfx
PDBsum3gfx
PubMed19536266
UniProtA6T8V8

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