Structure of PDB 6gk9 Chain A Binding Site BS01

Receptor Information
>6gk9 Chain A (length=424) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLRISQEALTFDDVLLIPGYSEVLPKDVSLKTRLTRGIELNIPLVSAAM
DTVTEARLAIAMAQEGGIGIIHKNMGIEQQAAEVRKVKKHETAIVRDPVT
VTPSTKIIELLQMAREYGFSGFPVVEQGELVGIVTGRDLRDTVAAIMTPK
DKLVTAREGTPLEEMKAKLYENRIEKMLVVDENFYLRGLVTFRDIEKAKT
YPLASKDEQGRLRVGAAVGTGADTGERVAALVAAGVDVVVVDTAHGHSKG
VIERVRWVKQTFPDVQVIGGNIATAEAAKALAEAGADAVKVGIGPGSCTT
RIVAGVGVPQISAIANVAAALEGTGVPLIADGGIRFSGDLAKAMVAGAYC
VMMGSMFAGTEEAPGEIELFQGRSYKSYRVPYKGALSAIVHQLMGGLRAA
MGYTGSADIQQMRTQPQFVRITGA
Ligand information
Ligand IDF2K
InChIInChI=1S/C14H9ClN4O3/c15-7-3-1-6(2-4-7)9-8(5-16)11(17)22-13-10(9)12(20)18-14(21)19-13/h1-4,9H,17H2,(H2,18,19,20,21)/t9-/m0/s1
InChIKeyBQFPJAOKBASIPO-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=C(C#N)[CH](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1
OpenEye OEToolkits 2.0.6c1cc(ccc1C2C(=C(OC3=C2C(=O)NC(=O)N3)N)C#N)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1[C@H]2C(=C(OC3=C2C(=O)NC(=O)N3)N)C#N)Cl
CACTVS 3.385NC1=C(C#N)[C@H](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1
FormulaC14 H9 Cl N4 O3
Name(5~{S})-7-azanyl-5-(4-chlorophenyl)-2,4-bis(oxidanylidene)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
ChEMBL
DrugBank
ZINCZINC000000103154
PDB chain6gk9 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gk9 First-in-class allosteric inhibitors of bacterial IMPDHs.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		G120 I132 V159 I179 K181
Binding residue
(residue number reindexed from 1)		G121 I133 V154 I174 K176
Annotation score1
Binding affinityBindingDB: IC50=4000nM
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0005524 ATP binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006177 GMP biosynthetic process
GO:0006183 GTP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6gk9, PDBe:6gk9, PDBj:6gk9
PDBsum6gk9
PubMed30769241
UniProtQ9HXM5

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