Structure of PDB 9b1v Chain A Binding Site BS01

Receptor Information
>9b1v Chain A (length=297) Species: 408 (Methylorubrum extorquens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETFRLGVLPFGTASWEAAVIKARGFDTANGFTLDIVKLAGNDAARIAFLG
GQVDAIVGDLIFAARLGNEGRGVRFSPYSTTEGALMVPAGSPITDLKGLA
GKRLGVAGGALDKNWILLRAQARETAGLELENVAQIAYGAPPLLAQKLET
GELDAALLYWQFAARLEAKGFKRLISADDVMRAFGAKGAVSLIGYLYEGH
TVADRGEVVRGFARASAAAKDALANEPALWETVRPLMAAEDDATFATLKR
DFLAGIPRRPIAAERADGERIYAALDRLAGAQLLGVGKSLPPDLYLD
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 chain9b1v Chain A Residue 404 [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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PDB9b1v Structure-driven development of a biomimetic rare earth artificial metalloprotein.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		L37 G40 T41 A42 V86 E111 G112 K142 Y188 W189 Q190
Binding residue
(residue number reindexed from 1)		L8 G11 T12 A13 V57 E82 G83 K113 Y159 W160 Q161
Annotation score4
External links