Structure of PDB 8egn Chain A Binding Site BS01

Receptor Information
>8egn Chain A (length=309) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHMRRIHFVGIGGAGMCGIAEVLLNLGYEVSGSDLKASAVTERLEKF
GAQIFIGHQAENADGADVLVVSSAINRANPEVASALERRIPVVPRAEMLA
ELMRYRHGIAVAGTHGKTTTTSLIASVFAAGGLDPTFVIGGRLNAAGTQL
GASRYLVAEADESDASFLHLQPMVAVVTNIDADHMATYGGDFNKLKKTFV
EFLHNLPFYGLAVMCVDDPVVREILPQIARPTVTYGLSEDADVRAINIRQ
EGMRTWFTVLRPEREPLDVSVNMPGLHNVLNSLATIVIATDEGISDEAIV
QGLSGFQGV
Ligand information
Ligand IDWIR
InChIInChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
InChIKeyOTFLFRAEUDDJKT-MAUKXSAKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC4c5ccccc5CC4O
CACTVS 3.385Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H]4c5ccccc5C[C@@H]4O
CACTVS 3.385Cn1nc(Nc2nc(N[CH]3[CH](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C
ACDLabs 12.01CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC1c2ccccc2CC1O
FormulaC22 H26 N8 O
Name(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
ChEMBL
DrugBank
ZINCZINC000169702570
PDB chain8egn Chain A Residue 400 [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]
PDB8egn Crystal Structure of UDP-N-acetylmuramate-L-alanine ligase (UDP-N-acetylmuramoyl-L-alanine synthetase, MurC) Pseudomonas aeruginosa in complex with ligand AZ-13643701
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H117 G118 T182 N183 C219 Y239 H281 L284 N285
Binding residue
(residue number reindexed from 1)		H115 G116 T178 N179 C215 Y235 H277 L280 N281
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.2.8: UDP-N-acetylmuramate--L-alanine ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008763 UDP-N-acetylmuramate-L-alanine ligase activity
GO:0016881 acid-amino acid ligase activity
Biological Process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8egn, PDBe:8egn, PDBj:8egn
PDBsum8egn
PubMed
UniProtQ9HW02|MURC_PSEAE UDP-N-acetylmuramate--L-alanine ligase (Gene Name=murC)

[Back to BioLiP]