Structure of PDB 1mpl Chain A Binding Site BS01
Receptor Information
>1mpl Chain A (length=345) Species:
31952
(Streptomyces sp. R61) [
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LPAPDDTGLQAVLHTALSQGAPGAMVRVDDNGTIHQLSEGVADRATGRAI
TTTDRFRVGSVTKSFSAVVLLQLVDEGKLDLDASVNTYLPGLLPDDRITV
RQVMSHRSGLYDYTNDMFAQTVPGFESVRNKVFSYQDLITLSLKHGVTNA
PGAAYSYSNTNFVVAGMLIEKLTGHSVATEYQNRIFTPLNLTDTFYVHPD
TVIPGTHANGYLTPDEAGGALVDSTEQTVSWAQSAGAVISSTQDLDTFFS
ALMSGQLMSAAQLAQMQQWTTVNSTQGYGLGLRRRDLSCGISVYGHTGTV
QGYYTYAFASKDGKRSVTALANTSNNVNVLNTMARTLESAFCGKP
Ligand information
Ligand ID
RE1
InChI
InChI=1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p-1/t7-,8-/m0/s1
InChIKey
DREJXTKPUGMERN-YUMQZZPRSA-M
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC(NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+])P(=O)(O)[O-]
CACTVS 3.341
C[CH](NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)[P](O)([O-])=O
ACDLabs 10.04
[O-]P(=O)(O)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C
OpenEye OEToolkits 1.5.0
C[C@@H](NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+])[P@](=O)(O)[O-]
CACTVS 3.341
C[C@@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)[P](O)([O-])=O
Formula
C11 H21 N3 O7 P
Name
GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE
ChEMBL
DrugBank
DB01868
ZINC
PDB chain
1mpl Chain A Residue 400 [
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Receptor-Ligand Complex Structure
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PDB
1mpl
The Crystal Structure of Phosphonate-Inhibited d-Ala-d-Ala Peptidase Reveals an Analogue of a Tetrahedral Transition State.
Resolution
1.12 Å
Binding residue
(original residue number in PDB)
S62 F120 T123 Y159 N161 W233 G300 T301 Q303 S326 N327
Binding residue
(residue number reindexed from 1)
S60 F118 T121 Y157 N159 W231 G298 T299 Q301 S324 N325
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=3.77,Ki=0.17mM
Enzymatic activity
Catalytic site (original residue number in PDB)
S62 K65 D114 T116 V130 Y159 N161 V165 T227 H298 G304
Catalytic site (residue number reindexed from 1)
S60 K63 D112 T114 V128 Y157 N159 V163 T225 H296 G302
Enzyme Commision number
3.4.16.4
: serine-type D-Ala-D-Ala carboxypeptidase.
Gene Ontology
Molecular Function
GO:0004180
carboxypeptidase activity
GO:0009002
serine-type D-Ala-D-Ala carboxypeptidase activity
Biological Process
GO:0006508
proteolysis
GO:0008360
regulation of cell shape
GO:0009252
peptidoglycan biosynthetic process
GO:0071555
cell wall organization
Cellular Component
GO:0005576
extracellular region
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1mpl
,
PDBe:1mpl
,
PDBj:1mpl
PDBsum
1mpl
PubMed
12564922
UniProt
P15555
|DAC_STRSR D-alanyl-D-alanine carboxypeptidase
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