Structure of PDB 3f0l Chain A Binding Site BS01

Receptor Information
>3f0l Chain A (length=243) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSLTNSSLMPTLNPMIQQLALAIAASWQSLPLKPYQLPEDLGYVEGRLEG
EKLVIENRCYQTPQFRKMHLELAKVGKGLDILHCVMFPEPLYGLPLFGCN
IVAGPGGVSAAIADLSPTQSDRQLPAAYQKSLAELGQPEFEQQRELPPWG
EIFSEYCLFIRPSNVTEEERFVQRVVDFLQIHCHQSIVAEPLSEAQTLEH
RQGQIHYCQQQQKNDKTRRVLEKAFGEAWAERYMSQVLFDVIQ
Ligand information
Ligand IDBLA
InChIInChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
InChIKeyGWZYPXHJIZCRAJ-SRVCBVSDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C=C)C)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.341Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C)C=C
CACTVS 3.341Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C)C=C
FormulaC33 H34 N4 O6
NameBILIVERDINE IX ALPHA
ChEMBL
DrugBank
ZINCZINC000103534374
PDB chain3f0l Chain A Residue 249 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3f0l Structural basis for hydration dynamics in radical stabilization of bilin reductase mutants.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		E76 I86 H88 G103 N105 V107 S114 A115 I117 R149 F158 K221 T222 V225
Binding residue
(residue number reindexed from 1)		E71 I81 H83 G98 N100 V102 S109 A110 I112 R144 F153 K216 T217 V220
Annotation score5
Enzymatic activity
Enzyme Commision number 1.3.7.5: phycocyanobilin:ferredoxin oxidoreductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016636 oxidoreductase activity, acting on the CH-CH group of donors, iron-sulfur protein as acceptor
GO:0050620 phycocyanobilin:ferredoxin oxidoreductase activity
GO:0050897 cobalt ion binding
Biological Process
GO:0010024 phytochromobilin biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3f0l, PDBe:3f0l, PDBj:3f0l
PDBsum3f0l
PubMed20557110
UniProtQ55891|PCYA_SYNY3 Phycocyanobilin:ferredoxin oxidoreductase (Gene Name=pcyA)

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