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Structure of PDB 3ajg Chain A Binding Site BS01

Receptor Information
>3ajg Chain A (length=238) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSLTNSSLMPTLNPMIQQLALAIAASWQSLPLKPYQLPEDLGYVEGRLEG
EKLVIENRCYQTPQFRKMHLELAKVGKGLDILHCVMFPEPLYGLPLFGCD
IVAGPGGVSAAIADLSPTQSDRQLPAAYQKSLAELGQPEFEQQRELPPWG
EIFSEYCLFIRPSNVTEEERFVQRVVDFLQIHCHQSIVAEPLSEAQTLEH
RQGQIHYCQQQQKTRRDLEKAFGEAWAERYMSQVLFDV
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 chain3ajg Chain A Residue 1131 [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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PDB3ajg One residue substitution in PcyA leads to unexpected changes in tetrapyrrole substrate binding.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V80 L84 I86 H88 D105 V107 S114 A115 F164 Q216 T222 D225 F244
Binding residue
(residue number reindexed from 1)		V75 L79 I81 H83 D100 V102 S109 A110 F159 Q211 T214 D217 F236
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3ajg, PDBe:3ajg, PDBj:3ajg
PDBsum3ajg
PubMed20946883
UniProtQ55891|PCYA_SYNY3 Phycocyanobilin:ferredoxin oxidoreductase (Gene Name=pcyA)

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