Structure of PDB 9b1u Chain A Binding Site BS01

Receptor Information
>9b1u Chain A (length=298) Species: 408 (Methylorubrum extorquens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GETFRLGVLPFGTASWEAAVIKARGFDTANGFTLDIVKLAGNDAARIAFL
GGQVDAIVGDLIFAARLGNEGRGVRFSPYSTTEGALMVPAGSPITDLKGL
AGKRLGVAGGALDKNWILLRAQARETAGLELENVAQIAYGAPPLLAQKLE
TGELDAALLYWQFAARLEAKGFKRLISADDVMRAFGAKGAVSLIGYLYEG
HTVADRGEVVRGFARASAAAKDALANEPALWETVRPLMAAEDDATFATLK
RDFLAGIPRRPIAAERADGERIYAALDRLAGAQLLGVGKSLPPDLYLD
Ligand information
Ligand IDPQQ
InChIInChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
InChIKeyMMXZSJMASHPLLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c2c([nH]c1C(=O)O)-c3c(cc(nc3C(=O)C2=O)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)c1[nH]c2c(c1)C(=O)C(=O)c3nc(cc(C(O)=O)c23)C(O)=O
ACDLabs 10.04O=C(O)c1c3c(nc(C(=O)O)c1)C(=O)C(=O)c2cc(C(=O)O)nc23
FormulaC14 H6 N2 O8
NamePYRROLOQUINOLINE QUINONE
ChEMBLCHEMBL1235421
DrugBankDB03205
ZINCZINC000001532545
PDB chain9b1u Chain A Residue 401 [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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PDB9b1u Structure-driven development of a biomimetic rare earth artificial metalloprotein.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		L37 G40 T41 A42 V86 E111 G112 K142 Y188 W189 Q190 I222
Binding residue
(residue number reindexed from 1)		L9 G12 T13 A14 V58 E83 G84 K114 Y160 W161 Q162 I194
Annotation score4
External links