Structure of PDB 4iks Chain A Binding Site BS01

Receptor Information
>4iks Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKL
LSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCY
PSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHG
DLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHA
QANGFSVVRSYCGHGIHKLFHTAPNVPHYAKNKAVGVMKSGHVFTIEPMI
CEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARP
HFMS
Ligand information
Ligand IDTFD
InChIInChI=1S/C18H16ClF3N6/c1-11-15(19)17(28-16(26-11)12-5-2-3-8-23-12)25-10-9-24-14-7-4-6-13(27-14)18(20,21)22/h2-8H,9-10H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyBDLJLGRTYOMPEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccccn2)NCCNc3cccc(n3)C(F)(F)F)Cl
CACTVS 3.370Cc1nc(nc(NCCNc2cccc(n2)C(F)(F)F)c1Cl)c3ccccn3
ACDLabs 12.01FC(F)(F)c1nc(ccc1)NCCNc2nc(nc(c2Cl)C)c3ncccc3
FormulaC18 H16 Cl F3 N6
NameN-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
ChEMBLCHEMBL2392771
DrugBank
ZINCZINC000020458540
PDB chain4iks Chain A Residue 401 [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]
PDB4iks Identification, Biochemical and Structural Evaluation of Species-Specific Inhibitors against Type I Methionine Aminopeptidases
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y195 Y196 F198 C203 H212 Y300 H310 W353
Binding residue
(residue number reindexed from 1)		Y106 Y107 F109 C114 H123 Y211 H221 W264
Annotation score1
Binding affinityMOAD: ic50=7.23uM
PDBbind-CN: -logKd/Ki=5.14,IC50=7.23uM
BindingDB: IC50=1000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D229 D240 H303 H310 E336 E367
Catalytic site (residue number reindexed from 1) D140 D151 H214 H221 E247 E278
Enzyme Commision number 3.4.11.18: methionyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4iks, PDBe:4iks, PDBj:4iks
PDBsum4iks
PubMed23767698
UniProtP53582|MAP11_HUMAN Methionine aminopeptidase 1 (Gene Name=METAP1)

[Back to BioLiP]