Structure of PDB 8u0y Chain B Binding Site BS03

Receptor Information
>8u0y Chain B (length=176) Species: 193556 (Ceramium secundatum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLDAFSRVVVNSDSKAAYVGGSDLQALKTFIADGNKRLDAVNSIVSNASC
IVSDAVSGMICENPGLIAPGGNCYTNRRMAACLRDGEIILRYTSYALLAG
DSSVLEDRCLNGLKETYIALGVPTNSSVRAVSIMKSAAVAFISNTASQRK
MATTDGDCSALSSEVASYCDKVAAAI
Ligand information
Ligand IDPUB
InChIInChI=1S/C33H42N4O6/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/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1
InChIKeyKDCCOOGTVSRCHX-YYVBKQGDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.5.0CCC1=C(C(=O)NC1Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
OpenEye OEToolkits 1.5.0CCC1=C(C(=O)N[C@H]1Cc2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
CACTVS 3.341CCC1=C(C)C(=O)N[C@H]1Cc2[nH]c(\C=C3/N=C(C[C@H]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
FormulaC33 H42 N4 O6
NamePHYCOUROBILIN
ChEMBL
DrugBank
ZINCZINC000040164449
PDB chain8u0y Chain B Residue 203 [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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PDB8u0y Bacterial protein cpx
Resolution3.0 Å
Binding residue
(original residue number in PDB)		C50 D54 G58 C61 I133 A137 S147 Q148
Binding residue
(residue number reindexed from 1)		C50 D54 G58 C61 I133 A137 S147 Q148
Annotation score4
External links