Structure of PDB 8upk Chain A Binding Site BS01

Receptor Information
>8upk Chain A (length=739) Species: 41 (Stigmatella aurantiaca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELSQCDREPIHLLGGIQAYGVLLAFRGPDRRLEVVSANTQALLGRPPEAL
LGKTAAQVLPAELWAQWELLSARGALRVALPSGPYRALLHESDGLTVLEL
EPAELQPDMEETALELVRRLVSPLAGAKGTRELLQTAANTVRALTGFDRV
MVYRFDADWHGEVLAESKREGMDGFLGMHFPATDIPVQARALYTRNPLRL
IANARARPVPLVPSVVPELGRPLDLSGSALRSVSPIHLEYLRNMGVEASF
SLSLLKDGALWGLIACHHLAPLHLSYERRRACEVLTQLLALQLSSEERAA
EAAEDSHRAALLGPLATSLGAGGTLEEALAKDGARVLELTGATGAALLLG
GEPLLVGRTPSMDEVEALAAWLAPQPFQTSFHTERLGSLYPPLAARADVA
AGLLAVRLAPASSRLALWFRPEAVRTISWAGNPRKPAEPEPGHARLHPRG
SFQAWEETVRETSPAWKRADLAAAEGFRSALIGVVLRQAAELERLSEALS
RSNAELDAFGHTVAHDLKEPLRGIQQYAGFVMEDYHGALGPEGRGHMESL
MWLAQRSGDMLDGLFEYSRAGRVDLAWGEVNMQEVVDEVLATLSTRFQAE
KLTVRMPRRLPTVRCDGIRIAQVWANLLVNAAKYQEGPERWVEAGFHGPG
EPRPGAAGRYASAYVFYVKDPGIGIAPPFHEAIFEMFRRLHSAKAYGGGT
GVGLAIARRLVQLHGGALWVDSAPKQGATFYFTLGRGPG
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 chain8upk Chain A Residue 801 [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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PDB8upk Photoreception and signaling in bacterial phytochrome revealed by single-particle cryo-EM.
Resolution3.75 Å
Binding residue
(original residue number in PDB)		Q12 C13 Y161 F188 D192 I193 P194 Y201 R239 V241 I244 H245 Y248 S259 H275 P456
Binding residue
(residue number reindexed from 1)		Q4 C5 Y153 F180 D184 I185 P186 Y193 R231 V233 I236 H237 Y240 S251 H267 P448
Annotation score4
External links