Structure of PDB 4ny7 Chain B Binding Site BS01

Receptor Information
>4ny7 Chain B (length=254) Species: 272620 (Klebsiella pneumoniae subsp. pneumoniae MGH 78578) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LITDTLSPQAFEEALRAKGDFYHIHHPYHIAMHNGNATREQIQGWVANRF
YYQTTIPLKDAAIMANCPDAQTRRKWVQRILDHDGSHGEDGGIEAWLRLG
EAVGLSRDDLLSERHVLPGVRFAVDAYLNFARRACWQEAACSSLTELFAP
QIHQSRLDSWPQHYPWIKEEGYFFFRSRLSQANRDVEHGLALAKAYCDSA
EKQNRMLEILQFKLDILWSMLDAMTMAYALQRPPYHTVTDKAAWHTTRLV
LEHH
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 chain4ny7 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ny7 Bond length analysis of the PqqC Y175F mutant structure shows evidence for bound PQQ in the reduced form
Resolution1.44 Å
Binding residue
(original residue number in PDB)		Y23 H24 R50 Y53 I57 K60 H84 Y128 T146 H154 R157 F175 R179 K214
Binding residue
(residue number reindexed from 1)		Y22 H23 R49 Y52 I56 K59 H83 Y127 T145 H153 R156 F174 R178 K213
Annotation score5
Enzymatic activity
Enzyme Commision number 1.3.3.11: pyrroloquinoline-quinone synthase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0033732 pyrroloquinoline-quinone synthase activity
Biological Process
GO:0006790 sulfur compound metabolic process
GO:0018189 pyrroloquinoline quinone biosynthetic process
GO:0044281 small molecule metabolic process
GO:1901615 organic hydroxy compound metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ny7, PDBe:4ny7, PDBj:4ny7
PDBsum4ny7
PubMed
UniProtA6T9H1|PQQC_KLEP7 Pyrroloquinoline-quinone synthase (Gene Name=pqqC)

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