Structure of PDB 1qxw Chain A Binding Site BS03

Receptor Information
>1qxw Chain A (length=249) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIVKTEEELQALKEIGYICAKVRNTMQAATKPGITTKELDNIAKELFEEY
GAISAPIHDENFPGQTCISVNEEVAHGIPSKRVIREGDLVNIDVSALKNG
YYADTGISFVVGESDDPMKQKVCDVATMAFENAIAKVKPGTKLSNIGKAV
HNTARQNDLKVIKNLTGHGVGLSLHEAPAHVLNYFDPKDKTLLTEGMVLA
IEPFISSNASFVTEGKNEWAFETSDKSFVAQIEHTVIVTKDGPILTTKI
Ligand information
Ligand IDM1C
InChIInChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1
InChIKeyAYBDGNNJGBFOBQ-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC(C(CNC1CC1)(O)O)N
CACTVS 3.341CCCC[CH](N)C(O)(O)CNC1CC1
CACTVS 3.341CCCC[C@H](N)C(O)(O)CNC1CC1
ACDLabs 10.04OC(O)(C(N)CCCC)CNC1CC1
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(CNC1CC1)(O)O)N
FormulaC10 H22 N2 O2
Name(3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL
ChEMBL
DrugBankDB02408
ZINCZINC000006379527
PDB chain1qxw Chain A Residue 3001 [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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PDB1qxw Crystal structures of staphylococcusaureus methionine aminopeptidase complexed with keto heterocycle and aminoketone inhibitors reveal the formation of a tetrahedral intermediate.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		C67 H76 D93 D104 H168 E202 F204 E233
Binding residue
(residue number reindexed from 1)		C67 H76 D93 D104 H168 E202 F204 E233
Annotation score1
Binding affinityMOAD: ic50=7uM
PDBbind-CN: -logKd/Ki=5.15,IC50=7uM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 D104 H168 H175 E202 E233
Catalytic site (residue number reindexed from 1) D93 D104 H168 H175 E202 E233
Enzyme Commision number 3.4.11.18: methionyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0004177 aminopeptidase activity
GO:0004239 initiator methionyl aminopeptidase activity
GO:0008235 metalloexopeptidase activity
GO:0046872 metal ion binding
GO:0046914 transition metal ion binding
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1qxw, PDBe:1qxw, PDBj:1qxw
PDBsum1qxw
PubMed14998322
UniProtP0A078|MAP1_STAAM Methionine aminopeptidase (Gene Name=map)

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