Structure of PDB 4qf5 Chain A Binding Site BS01

Receptor Information
>4qf5 Chain A (length=459) Species: 557600 (Acinetobacter baumannii AB307-0294) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STVPLEPWTAQQLQQATQGYWHKDQIPQTEIKRILTDSRHAESGDAFLAL
KGERFDAHNFVAQVVANGCQVAIVERPIDAEIAQLVVADTRLALGQLGAY
RREQNAQLKVIALTGSSGKTTTKEMLGSILSRLAPTLITRGNLNNDLGVP
MMLLELRKEHQYAVMELGANHQGEIDYTSKIVQPHVAGILNIGTAHLGEF
GGRDGICRAKSEIYRHILPQGVAIVPQQDDFTAEIREAAKSHQIMSFGEG
GDVFATEIELLPQSANFQLHTPQGSSFVRLPFAGEHNVQNATAAVAFALA
LGVSLEDIVKGLEQAQGAKGRLNFIQKAPHLFIDDTYNANPTSMRAAAQV
LLQQNGIKVMVMGDIGELGDSSWQEHHDLGRDLAELPLDHIVAVGQFASA
ALEGAGLHSTKLKAFQTQAEALPFLINLIQTHQPQSMSFLFKGSRFTHME
TLMADLMEK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain4qf5 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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PDB4qf5 ATP-binding mode including a carbamoylated lysine and two Mg(2+) ions, and substrate-binding mode in Acinetobacter baumannii MurF
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S123 G124 K125 T126 T127 E172 H292 R327 D341 N344 S349
Binding residue
(residue number reindexed from 1)		S117 G118 K119 T120 T121 E166 H286 R321 D335 N338 S343
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K125 T126 N148 E172 H202
Catalytic site (residue number reindexed from 1) K119 T120 N142 E166 H196
Enzyme Commision number 6.3.2.10: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008766 UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanine ligase activity
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
GO:0046872 metal ion binding
GO:0047480 UDP-N-acetylmuramoyl-tripeptide-D-alanyl-D-alanine 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:4qf5, PDBe:4qf5, PDBj:4qf5
PDBsum4qf5
PubMed24978312
UniProtA0A0J9X1Z8

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