Structure of PDB 8egn Chain B Binding Site BS01

Receptor Information
>8egn Chain B (length=299) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMRRIHFVGIGGAGMCGIAEVLLNLGYEVSGSDLKASAVTERLEKFGA
QIFIGHQAENADGADVLVVSSAINRANPEVASALERRIPVVPRAEMLAEL
MRYRHGIAVAGTHGKTTTTSLIASVFAAGGLDPTFVIGGRLNAAAQLGAS
RYLVAEADESDASFLHLQPMVAVVTNIDADDFNKLKKTFVEFLHNLPFYG
LAVMCVDDPVVREILPQIARPTVTYGLSEDADVRAINIRQEGMRTWFTVL
RPEREPLDVSVNMPGLHNVLNSLATIVIATDEGISDEAIVQGLSGFQGV
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 B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		H113 G114 T175 N176 C205 Y225 H267 L270 N271
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:8egn, PDBe:8egn, PDBj:8egn
PDBsum8egn
PubMed
UniProtQ9HW02|MURC_PSEAE UDP-N-acetylmuramate--L-alanine ligase (Gene Name=murC)

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