Structure of PDB 1qxz Chain A Binding Site BS04

Receptor Information
>1qxz 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 IDM3C
InChIInChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1
InChIKeyNPPGNJAWTLSRQG-LURJTMIESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSCC[CH](N)C(O)(O)c1sccn1
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(c1nccs1)(O)O)N
OpenEye OEToolkits 1.5.0CSCCC(C(c1nccs1)(O)O)N
CACTVS 3.341CSCC[C@H](N)C(O)(O)c1sccn1
ACDLabs 10.04OC(O)(c1nccs1)C(N)CCSC
FormulaC8 H14 N2 O2 S2
Name(2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL
ChEMBL
DrugBankDB08160
ZINCZINC000015894748
PDB chain1qxz Chain A Residue 2001 [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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PDB1qxz Crystal structures of staphylococcusaureus methionine aminopeptidase complexed with keto heterocycle and aminoketone inhibitors reveal the formation of a tetrahedral intermediate.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		H79 D97 D108 H178 E204 F206 E235
Binding residue
(residue number reindexed from 1)		H76 D93 D104 H175 E202 F204 E233
Annotation score1
Binding affinityMOAD: ic50=19uM
PDBbind-CN: -logKd/Ki=4.72,IC50=19uM
Enzymatic activity
Catalytic site (original residue number in PDB) D97 D108 H171 H178 E204 E235
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:1qxz, PDBe:1qxz, PDBj:1qxz
PDBsum1qxz
PubMed14998322
UniProtP0A078|MAP1_STAAM Methionine aminopeptidase (Gene Name=map)

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