Structure of PDB 7u56 Chain A Binding Site BS01

Receptor Information
>7u56 Chain A (length=346) Species: 1125630 (Klebsiella pneumoniae subsp. pneumoniae HS11286) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKMRVGIVFGGKSAEHEVSLQSAKNIVEAIDKSRFDVVLLGIDKQGLWHI
NDAGNYLLNAQDPARIALRPSTVTLAQIPGREAQQLINAESGQPLAAIDV
IFPIVHGTLGEDGSLQGMLRMANLPFVGSDVLGSAACMDKDVTKRLLRDA
GLAVAPFITLTRANRAQFSFADVEAKLGLPLFVKPANQSVGVSKVKNEEQ
YHQAVALAFEFDHKVVVEQGIKGREIECAVLGNDHPQASTCGEIVLNAQV
VVPAAIAPEINDKIRAIAVQAYQTLGCSGMARVDVFLTADNEVVINEINT
LPGFTNISMYPKLWQASGLDYTSLITRLIELALERHAADRALKTSM
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain7u56 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7u56 Crystal Structure of D-alanine--D-alanine ligase from Klebsiella pneumoniae subsp. pneumoniae in complex with AMP
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F194 K196 E232 G234 I235 E239 F315 N325
Binding residue
(residue number reindexed from 1)		F182 K184 E218 G220 I221 E225 F286 N296
Annotation score4
Enzymatic activity
Enzyme Commision number 6.3.2.4: D-alanine--D-alanine ligase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005524 ATP binding
GO:0008716 D-alanine-D-alanine ligase activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7u56, PDBe:7u56, PDBj:7u56
PDBsum7u56
PubMed
UniProtA0A0H3GSI5

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