Structure of PDB 4pnc Chain A Binding Site BS01

Receptor Information
>4pnc Chain A (length=262) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVN
EQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVI
KDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGA
AIQKFVEAEGFSVVREYCGHGIGQGFHEEPQVLHYDSRETNVVLKPGMTF
TIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLR
KDDTIPAIISHD
Ligand information
Ligand ID7NP
InChIInChI=1S/C12H14O2/c1-8-3-4-9-5-6-10(14-2)7-11(9)12(8)13/h5-8H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyYVPRDJIRFPVNJW-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2CC[C@H](C)C(=O)c2c1
CACTVS 3.385COc1ccc2CC[CH](C)C(=O)c2c1
OpenEye OEToolkits 1.7.6CC1CCc2ccc(cc2C1=O)OC
OpenEye OEToolkits 1.7.6C[C@H]1CCc2ccc(cc2C1=O)OC
ACDLabs 12.01O=C2c1c(ccc(OC)c1)CCC2C
FormulaC12 H14 O2
Name(2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one;
Bound form of 7-METHOXY-2-(PIPERIDIN-1-YLMETHYL)-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE HYDROCHLORDIDE
ChEMBL
DrugBank
ZINC
PDB chain4pnc Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4pnc Beta-aminoketones as prodrugs for selective irreversible inhibitors of type-1 methionine aminopeptidases.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		C59 Y65 C70 H79 F177 H178
Binding residue
(residue number reindexed from 1)		C58 Y64 C69 H78 F176 H177
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.43,IC50=3.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) H79 D97 D108 H171 Q175 H178 Q182 E204 N208 Q233 E235
Catalytic site (residue number reindexed from 1) H78 D96 D107 H170 Q174 H177 Q181 E203 N207 Q232 E234
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
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4pnc, PDBe:4pnc, PDBj:4pnc
PDBsum4pnc
PubMed25293447
UniProtC3TPN7

[Back to BioLiP]