Structure of PDB 4s21 Chain A Binding Site BS01

Receptor Information
>4s21 Chain A (length=473) Species: 258594 (Rhodopseudomonas palustris CGA009) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STCDDEPIHIPGAIQPHGLLLALAADMTIVAGSDNLPELTGLAIGALIGR
SAADVFDSETHNRLTIALAEPGAPIAVGFTDAGFVGSWHRHDQLVFLELE
PPPQAFFRRTNSAIRRLQAAETLESACAAAAQEVREITGFDRVMIYRFAS
DFSGEVIAEDRCAEVESYLGLHFPASDIPAQARRLYTINPVRIIPDINYR
PVPVTPDLNPVTGRPIDLSFAILRSVSPVHLEYMRNIGMHGTMSISILRG
ERLWGLIACHHRKPNYVDLDGRQACELVAQVLAWQIGVMEEQAITRQTLK
GQAIQRSLINDIEQLHDHRAGLARNSEALLELMGASGLCLHSREGVITIG
QTPPGPIIDQLAQLAGRSGGSELFQTDRLSTIIPEAGAFAEVASGVLAVP
LSRTPPRRVMLWFRPEVAQTVYWAGNPDKSGRLRPRTSFAAWTEQTHGRA
IAWQPHEVAAAVEIRDLIIDVIL
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 chain4s21 Chain A Residue 900 [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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PDB4s21 Light Signaling Mechanism of Two Tandem Bacteriophytochromes.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		C15 I20 M169 Y171 F198 D202 I203 P204 Y211 R249 V251 S252 V254 H255 Y258 T267 H285
Binding residue
(residue number reindexed from 1)		C3 I8 M144 Y146 F173 D177 I178 P179 Y186 R224 V226 S227 V229 H230 Y233 T242 H260
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0009584 detection of visible light

View graph for
Biological Process
External links
PDB RCSB:4s21, PDBe:4s21, PDBj:4s21
PDBsum4s21
PubMed26095026
UniProtQ6N5G3

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