Structure of PDB 8egm Chain E Binding Site BS01

Receptor Information
>8egm Chain E (length=303) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRRIHFVGIGGAGMCGIAEVLLNLGYEVSGSDLKASAVTERLEKFGAQIF
IGHQAENADGADVLVVSSARANPEVASALERRIPVVPRAEMLAELMRYRH
GIAVAGTHGKTTTTSLIASVFAAGGLDPTFVIGGRLNAAGTNAQLGASRY
LVAEADESDASFLHLQPMVAVVTNIDADHMATYGGDFNKLKKTFVEFLHN
LPFYGLAVMCVDDPVVREILPQIARPTVTYGLSEDADVRAINIRQEGMRT
WFTVLRPEREPLDVSVNMPGLHNVLNSLATIVIATDEGISDEAIVQGLSG
FQG
Ligand information
Ligand IDWIU
InChIInChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1
InChIKeyRUTNTFGYZLRUQX-KRWDZBQOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(=O)NCCN)c1ccccc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC(COC(=O)NCCN)c4ccccc4
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H](COC(=O)NCCN)c4ccccc4
CACTVS 3.385Cn1nc(Nc2nc(N[CH](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C
CACTVS 3.385Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C
FormulaC24 H32 N10 O2
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 (2-aminoethyl)carbamate
ChEMBL
DrugBank
ZINCZINC000169702579
PDB chain8egm Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8egm Crystal Structure of UDP-N-acetylmuramate-L-alanine ligase (UDP-N-acetylmuramoyl-L-alanine synthetase, MurC) Pseudomonas aeruginosa
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H124 G125 T189 N190 I191 D229 Y246 H288 L291 N292
Binding residue
(residue number reindexed from 1)		H108 G109 T173 N174 I175 D213 Y230 H272 L275 N276
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8egm, PDBe:8egm, PDBj:8egm
PDBsum8egm
PubMed
UniProtQ9HW02|MURC_PSEAE UDP-N-acetylmuramate--L-alanine ligase (Gene Name=murC)

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