Structure of PDB 6cau Chain A Binding Site BS01

Receptor Information
>6cau Chain A (length=307) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMRRIKHIHFVGIGGAGMCGIAEVLANQGYKISGSDIKASKTTQQLEE
NGIKVYIGHEAENIKNANVLVVSTAIDPENPEVKAAIEQRIPIVRRAEML
GELMRYRHGIAVAGTHGKTTTTSLLTTMLAEENLDPTYVIGGLLNSTGVN
AALGESRFIVAEADESDASFLYLQPMAAIVTNIDADGSFDKLKDTFVQFL
HNLPFYGLAVVCGDDANIREILPRVGRPVITYGFNEDNDIRAIDVEQDGM
RSHFTVLRKGREPLRLTINQPGLHNVLNALAAIGVATDEGVSDEAISRAL
KGFSGVG
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6cau Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6cau UDP-N-acetylmuramate--alanine ligase from Acinetobacter baumannii AB5075-UW with AMPPNP
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H131 G132 K133 T134 T135 N197 H295 N299
Binding residue
(residue number reindexed from 1)		H116 G117 K118 T119 T120 N182 H274 N278
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K133 L158
Catalytic site (residue number reindexed from 1) K118 L143
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:6cau, PDBe:6cau, PDBj:6cau
PDBsum6cau
PubMed
UniProtB7GV74|MURC_ACIB3 UDP-N-acetylmuramate--L-alanine ligase (Gene Name=murC)

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