Structure of PDB 6x9n Chain E Binding Site BS01

Receptor Information
>6x9n Chain E (length=305) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRRIHFVGIGGAGMCGIAEVLLNLGYEVSGSDLKASAVTERLEKFGAQIF
IGHQAENADGADVLVVSSAINRANPEVASALERRIPVVPRAEMLAELMRY
RHGIAVAGTHGKTTTTSLIASVFAAGGLDPTFVIGGRLNAAGTNAQLGAS
RYLVAEADESDASFLHLQPMVAVVTNIDADHMATYGGDFNKLKKTFVEFL
HNLPFYGLAVMCVDDPVVREILPQIARPTVTYGLSEDADVRAINIRQEGM
RTWFTVLRPEREPLDVSVNMPGLHNVLNSLATIVIATDEGISDEAIVQGL
SGFQG
Ligand information
Ligand IDUYD
InChIInChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
InChIKeyMOLGZLFXZJMRCB-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(Nc2nc(N[CH](CO)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H](CO)c4ccccc4
ACDLabs 12.01C(Nc3nc(Nc1nn(C)c(c1)C(C)(C)C)c2c(nnc2)n3)(CO)c4ccccc4
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC(CO)c4ccccc4
CACTVS 3.385Cn1nc(Nc2nc(N[C@@H](CO)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C
FormulaC21 H26 N8 O
Name(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethan-1-ol
ChEMBL
DrugBank
ZINCZINC000169702567
PDB chain6x9n Chain E Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6x9n Pseudomonas aeruginosa MurC with AZ5595
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H124 G125 T189 N190 Y246 H288 L291 N292
Binding residue
(residue number reindexed from 1)		H110 G111 T175 N176 Y232 H274 L277 N278
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K126 R151 H195
Catalytic site (residue number reindexed from 1) K112 R137 H181
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:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
Biological Process
GO:0008360 regulation of cell shape
GO:0009058 biosynthetic process
GO:0009252 peptidoglycan biosynthetic process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6x9n, PDBe:6x9n, PDBj:6x9n
PDBsum6x9n
PubMed
UniProtQ9HW02|MURC_PSEAE UDP-N-acetylmuramate--L-alanine ligase (Gene Name=murC)

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