Structure of PDB 3hnh Chain A Binding Site BS01

Receptor Information
>3hnh Chain A (length=238) 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
YYQTTIPLKDAAIMANCPDAQTRRKWVQRILDHDGSDGGIEAWLRLGEAV
GLSRDDLLSERHVLPGVRFAVDAYLNFARRACWQEAACSSLTELFAPQHY
PWIKEEGYFSFRSSLSQANRDVEHGLALAKAYCDSAEKQNRMLEILQFKL
DILWSMLDAMTMAYALQRPPYHTVTDKAAWHTTRLVLE
Ligand information
Ligand IDAHQ
InChIInChI=1S/C14H14N2O8/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/h3,5-6,15-18H,1-2H2,(H,19,20)(H,21,22)(H,23,24)/t3-,5-,6+/m1/s1
InChIKeyAEQJGIAJKMGQCZ-PUFIMZNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1c2c(c3c(c(c2O)O)NC(CC3C(=O)O)C(=O)O)NC1C(=O)O
CACTVS 3.341OC(=O)[C@H]1C[C@@H](C(O)=O)c2c(N1)c(O)c(O)c3C[C@H](Nc23)C(O)=O
CACTVS 3.341OC(=O)[CH]1C[CH](C(O)=O)c2c(N1)c(O)c(O)c3C[CH](Nc23)C(O)=O
ACDLabs 10.04O=C(O)C3Nc1c(c(O)c(O)c2c1C(C(=O)O)CC(C(=O)O)N2)C3
OpenEye OEToolkits 1.5.0C1c2c(c3c(c(c2O)O)N[C@H](C[C@H]3C(=O)O)C(=O)O)N[C@@H]1C(=O)O
FormulaC14 H14 N2 O8
Name(2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
ChEMBL
DrugBank
ZINCZINC000058626940
PDB chain3hnh Chain A Residue 259 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hnh Structural studies of mutant forms of the PQQ-forming enzyme PqqC in the presence of product and substrate
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y23 H24 R50 Y53 I57 K60 Y128 T146 E147 K214
Binding residue
(residue number reindexed from 1)		Y22 H23 R49 Y52 I56 K59 Y124 T142 E143 K199
Annotation score1
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:3hnh, PDBe:3hnh, PDBj:3hnh
PDBsum3hnh
PubMed20602352
UniProtA6T9H1|PQQC_KLEP7 Pyrroloquinoline-quinone synthase (Gene Name=pqqC)

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