Structure of PDB 4xxi Chain A Binding Site BS01

Receptor Information
>4xxi Chain A (length=147) Species: 103690 (Nostoc sp. PCC 7120 = FACHB-418) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAVATITQAEQQDRFLGRGELDELASYFASGAKRLEIAQLLTENSEIIVS
RAANRIFQKIENMAKSLRDLSWFLRYATYAIVAGDPNIIVVNTRGLREII
ENACSGEATIVALQEIKAASLSYFRKDPEAAEIVSQYMDVLITEFKA
Ligand information
Ligand IDCYC
InChIInChI=1S/C33H40N4O6/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/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1
InChIKeyVXTXPYZGDQPMHK-GMXXPEQVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
CACTVS 3.385CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.7.6CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
OpenEye OEToolkits 1.7.6CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
FormulaC33 H40 N4 O6
NamePHYCOCYANOBILIN
ChEMBL
DrugBank
ZINCZINC000058632644
PDB chain4xxi Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xxi The terminal phycobilisome emitter, LCM: A light-harvesting pigment with a phytochrome chromophore
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K157 S158 R160 D161 F165 Y168 L188 I191 A195 C196
Binding residue
(residue number reindexed from 1)		K65 S66 R68 D69 F73 Y76 L96 I99 A103 C104
Annotation score4
Enzymatic activity
Enzyme Commision number 4.-.-.-
Gene Ontology
Cellular Component
GO:0030089 phycobilisome

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Biological Process
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Cellular Component
External links
PDB RCSB:4xxi, PDBe:4xxi, PDBj:4xxi
PDBsum4xxi
PubMed26669441
UniProtP80559|APCE_NOSS1 Phycobiliprotein ApcE (Gene Name=apcE)

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