Structure of PDB 4xxk Chain B Binding Site BS01

Receptor Information
>4xxk Chain B (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 chain4xxk Chain B 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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PDB4xxk The terminal phycobilisome emitter, LCM: A light-harvesting pigment with a phytochrome chromophore.
Resolution2.97 Å
Binding residue
(original residue number in PDB)		K157 S158 R160 D161 W164 F165 Y168 L188 A195 C196 S197 T201
Binding residue
(residue number reindexed from 1)		K65 S66 R68 D69 W72 F73 Y76 L96 A103 C104 S105 T109
Annotation score4
Enzymatic activity
Enzyme Commision number 4.-.-.-
Gene Ontology
Cellular Component
GO:0030089 phycobilisome

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4xxk, PDBe:4xxk, PDBj:4xxk
PDBsum4xxk
PubMed26669441
UniProtP80559|APCE_NOSS1 Phycobiliprotein ApcE (Gene Name=apcE)

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