Structure of PDB 4qcd Chain A Binding Site BS01

Receptor Information
>4qcd Chain A (length=242) Species: 1111708 (Synechocystis sp. PCC 6803 substr. Kazusa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTNSSLMPTLNPMIQQLALAIAASWQSLPLKPYQLPEDLGYVEGRLEGE
KLVIENRCYQTPQFRKMHLELAKVGKGLDILHCVMFPEPLYGLPLFGCDI
VAGPGGVSAAIADLSPTQSDRQLPAAYQKSLAELGQPEFEQQRELPPWGE
IFSEYCLFIRPSNVTEEERFVQRVVDFLQIHCHQSIVAEPLSEAQTLEHR
QGQIHYCQQQQKNDKTRRVLEKAFGEAWAERYMSQVLFDVIQ
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 chain4qcd Chain A Residue 301 [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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PDB4qcd Insights into the Proton Transfer Mechanism of a Bilin Reductase PcyA Following Neutron Crystallography.
Resolution1.551 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)		E70 I80 H82 G97 D99 V101 S108 A109 I111 R143 F152 Q210 N213 K215 T216 V219
Annotation score5
Enzymatic activity
Enzyme Commision number 1.3.7.5: phycocyanobilin:ferredoxin oxidoreductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050620 phycocyanobilin:ferredoxin oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4qcd, PDBe:4qcd, PDBj:4qcd
PDBsum4qcd
PubMed25872660
UniProtQ55891|PCYA_SYNY3 Phycocyanobilin:ferredoxin oxidoreductase (Gene Name=pcyA)

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