Structure of PDB 1qxy Chain A Binding Site BS04

Receptor Information
>1qxy 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 IDM2C
InChIInChI=1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1
InChIKeyJPZQHIBHGCCNKS-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(c1ccccn1)(O)O)N
CACTVS 3.341CSCC[C@H](N)C(O)(O)c1ccccn1
OpenEye OEToolkits 1.5.0CSCCC(C(c1ccccn1)(O)O)N
ACDLabs 10.04OC(O)(c1ncccc1)C(N)CCSC
CACTVS 3.341CSCC[CH](N)C(O)(O)c1ccccn1
FormulaC10 H16 N2 O2 S
Name(2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1,1-DIOL
ChEMBL
DrugBankDB01882
ZINCZINC000005929297
PDB chain1qxy 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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PDB1qxy Crystal structures of staphylococcusaureus methionine aminopeptidase complexed with keto heterocycle and aminoketone inhibitors reveal the formation of a tetrahedral intermediate.
Resolution1.04 Å
Binding residue
(original residue number in PDB)		P56 E60 H76 D93 D104 H168 L174 H175 E202 E233
Binding residue
(residue number reindexed from 1)		P56 E60 H76 D93 D104 H168 L174 H175 E202 E233
Annotation score1
Binding affinityMOAD: ic50=16uM
PDBbind-CN: -logKd/Ki=4.80,IC50=16uM
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:1qxy, PDBe:1qxy, PDBj:1qxy
PDBsum1qxy
PubMed14998322
UniProtP0A078|MAP1_STAAM Methionine aminopeptidase (Gene Name=map)

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