Structure of PDB 3hml Chain B Binding Site BS01

Receptor Information
>3hml Chain B (length=236) 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]
ITDTLSPQAFEEALRAKGDFYHIHHPYHIAMHNGNATREQIQGWVANRFY
YQTTIPLKDAAIMANCPDAQTRRKWVQRILDHDGSDGGIEAWLRLGEAVG
LSRDDLLSERHVLPGVRFAVDAYLNFARRACWQEAACSSLTELFAPSWPQ
HYPWIKEEGYFYFRSRLSDVEHGLALAKAYCDSAEKQNRMLEILQFKLDI
LWSMLDAMTMAYALQRPPYHTVTDKAAWHTTRLVLE
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 chain3hml Chain B Residue 259 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3hml Structural studies of mutant forms of the PQQ-forming enzyme PqqC in the presence of product and substrate
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y23 H24 R50 Y53 Y128 S144 T146 K214
Binding residue
(residue number reindexed from 1)		Y21 H22 R48 Y51 Y123 S139 T141 K197
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:3hml, PDBe:3hml, PDBj:3hml
PDBsum3hml
PubMed20602352
UniProtA6T9H1|PQQC_KLEP7 Pyrroloquinoline-quinone synthase (Gene Name=pqqC)

[Back to BioLiP]