Structure of PDB 2am2 Chain A Binding Site BS01

Receptor Information
>2am2 Chain A (length=454) Species: 171101 (Streptococcus pneumoniae R6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLTIHEIAQVVGAKNDISIFEDTQLEKAEFDSRLIGTGDLFVPLKGARD
GHDFIETAFENGAAVTLSEKEVSNHPYILVDDVLTAFQSLASYYLEKTTV
DVFAVTGSNGKTTTKDMLAHLLSTRYKTYKTQGNYNNEIGLPYTVLHMPE
GTEKLVLEMGQDHLGDIHLLSELARPKTAIVTLVGEAHLAFFKDRSEIAK
GKMQIADGMASGSLLLAPADPIVEDYLPIDKKVVRFGQGAELEITDLVER
KDSLTFKANFLEQALDLPVTGKYNATNAMIASYVALQEGVSEEQIRLAFQ
HLELTRNRTEWKKAANGADILSDVYNANPTAMKLILETFSAIPANEGGKK
IAVLADMKELGDQSVQLHNQMILSLSPDVLDIVIFYGEDIAQLAQLASQM
FPIGHVYYFKKTEDQDQFEDLVKQVKESLGAHDQILLKGSNSMNLAKLVE
SLEN
Ligand information
Ligand ID2LG
InChIInChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)
InChIKeyMZCDQILVXXIMEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N(CC)CC)c1cc(c(Cl)cc1)C(=O)Nc2sc3c(c2C#N)CCC3
OpenEye OEToolkits 1.5.0CCN(CC)S(=O)(=O)c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCC3)C#N)Cl
CACTVS 3.341CCN(CC)[S](=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2sc3CCCc3c2C#N
FormulaC19 H20 Cl N3 O3 S2
Name2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE
ChEMBLCHEMBL329363
DrugBankDB06970
ZINCZINC000000854136
PDB chain2am2 Chain A Residue 1000 [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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PDB2am2 Structure of MurF from Streptococcus pneumoniae co-crystallized with a small molecule inhibitor exhibits interdomain closure
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F31 R34 A48 R49 Y135 N137 N326 N328 T330 L367
Binding residue
(residue number reindexed from 1)		F31 R34 A48 R49 Y135 N137 N326 N328 T330 L367
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.10,IC50=8uM
BindingDB: IC50=8000nM
Enzymatic activity
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: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:2am2, PDBe:2am2, PDBj:2am2
PDBsum2am2
PubMed16322581
UniProtQ8DNV6

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