Structure of PDB 4cvl Chain A Binding Site BS01

Receptor Information
>4cvl Chain A (length=426) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLEPLRLSQLTVALDARLIGEDAVFSAVSTDSRAIGPGELFIALSDGHDY
LAEVAAKGAVAALVEREAPLPQLLVRDTRAALGRLGALNRRKFTGPLAAM
TGSSGKTTVKEMLASILRTQAGDAESVLATRGNLNNDLGVPLTLLQLAPQ
HRSAVIELGASRIGEIAYTVELTRPHVAIITNAGPEKIVEAKGEILEGLA
ADGTAVLNLDDKAFDTWKARASGRPLLTFSLDRPQADFRAADLQRDARGC
MGFRLQGVAGEAQVQLNLLGRHNVANALAAAAAAHALGVPLDGIVAGLQA
LQPVKGRAVAQLTASGLRVIDDSPASMLAAIDILSGFSGRTVLVLGDMGA
EQAHREVGAYAAGKVSALYAVGPLMAHAVQAFGATGRHFADQASLIGALA
TEDPTTTILIKGSRSAAMDKVVAALC
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain4cvl Chain A Residue 1452 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cvl Pamurf in Complex with AMP-Pnp
Resolution2.98 Å
Binding residue
(original residue number in PDB)		S111 G112 K113 T114 T115 N140 N189 H288
Binding residue
(residue number reindexed from 1)		S104 G105 K106 T107 T108 N133 N182 H272
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K113 T114 D144 E164
Catalytic site (residue number reindexed from 1) K106 T107 D137 E157
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:4cvl, PDBe:4cvl, PDBj:4cvl
PDBsum4cvl
PubMed
UniProtQ9HVZ7

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