Structure of PDB 8ewa Chain A Binding Site BS01

Receptor Information
>8ewa Chain A (length=302) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMRRIHFVGIGGAGMCGIAEVLLNLGYEVSGSDLKASAVTERLEKFGAQ
IFIGHQAENADGADVLVVSSAINRANPEVASALERRIPVVPRAEMLAELM
RYRHGIAVAGTHGKTTTTSLIASVFAAGGLDPTFVIGGRLNAAGTNAQLG
ASRYLVAEADESDASFLHLQPMVAVVTNIDADFNKLKKTFVEFLHNLPFY
GLAVMCVDDPVVREILPQIARPTVTYGLSEDADVRAINIRQEGMRTWFTV
LRPEREPLDVSVNMPGLHNVLNSLATIVIATDEGISDEAIVQGLSGFQGV
GR
Ligand information
Ligand IDWYI
InChIInChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18-,20+/m1/s1
InChIKeyGBYIGABHIVTTLD-QUCCMNQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H](COC(=O)N4CCO[C@@H](C4)CN)c5ccccc5
CACTVS 3.385Cn1nc(Nc2nc(N[CH](COC(=O)N3CCO[CH](CN)C3)c4ccccc4)nc5[nH]ncc25)cc1C(C)(C)C
ACDLabs 12.01CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(=O)N1CC(CN)OCC1)c1ccccc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC(COC(=O)N4CCOC(C4)CN)c5ccccc5
CACTVS 3.385Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCO[C@H](CN)C3)c4ccccc4)nc5[nH]ncc25)cc1C(C)(C)C
FormulaC27 H36 N10 O3
Name(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2R)-2-(aminomethyl)morpholine-4-carboxylate
ChEMBL
DrugBank
ZINCZINC000169702584
PDB chain8ewa 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]
PDB8ewa Crystal Structure of UDP-N-acetylmuramate-L-alanine ligase (UDP-N-acetylmuramoyl-L-alanine synthetase, MurC) Pseudomonas aeruginosa in complex with ligand AZ-13644923
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H124 G125 T189 N190 D192 C226 Y246 H288 L291 N292
Binding residue
(residue number reindexed from 1)		H112 G113 T177 N178 D180 C206 Y226 H268 L271 N272
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:8ewa, PDBe:8ewa, PDBj:8ewa
PDBsum8ewa
PubMed
UniProtQ9HW02|MURC_PSEAE UDP-N-acetylmuramate--L-alanine ligase (Gene Name=murC)

[Back to BioLiP]