Structure of PDB 3i8u Chain X Binding Site BS01

Receptor Information
>3i8u Chain X (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
EKLVIENRCYQTPQFRKMHLELAKVGKGLDILHCVMFPEPLYGLPLFGCD
IVAGPGGVSAAIADLSPTQSDRQLPAAYQKSLAELGQPEFEQQRELPPWG
EIFSEYCLFIRPSNVTEEERFVQRVVDFLQIHCHQSIVAEPLSEAQTLEH
RQGQIHYCQQQQKNDKTRRVLEKAFGEAWAERYMSQVLFDVIQ
Ligand information
Ligand ID18B
InChIInChI=1S/C33H36N4O6/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/h7,13-15,34H,1,8-12H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
InChIKeyPSKIZABPQHQTFV-SRVCBVSDSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCC1=C(C)C(/NC1=O)=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C=C)C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
CACTVS 3.352CCC1=C(C)C(NC1=O)=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C=C)C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.7.0CCC1=C(/C(=C/c2c(c(c([nH]2)/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)C)/NC1=O)C
OpenEye OEToolkits 1.7.0CCC1=C(C(=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O)C)NC1=O)C
FormulaC33 H36 N4 O6
Name3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methy l]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;
181,182-dihydrobiliverdin
ChEMBL
DrugBank
ZINCZINC000103521541
PDB chain3i8u Chain X Residue 2030 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3i8u Structural insights into vinyl reduction regiospecificity of phycocyanobilin:ferredoxin oxidoreductase (PcyA).
Resolution1.48 Å
Binding residue
(original residue number in PDB)		E76 I86 H88 G103 D105 V107 S114 A115 I117 R149 F158 Q216 N219 K221 T222 V225
Binding residue
(residue number reindexed from 1)		E71 I81 H83 G98 D100 V102 S109 A110 I112 R144 F153 Q211 N214 K216 T217 V220
Annotation score4
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
View graph for
Biological Process
External links
PDB RCSB:3i8u, PDBe:3i8u, PDBj:3i8u
PDBsum3i8u
PubMed
UniProtQ55891|PCYA_SYNY3 Phycocyanobilin:ferredoxin oxidoreductase (Gene Name=pcyA)

[Back to BioLiP]