Structure of PDB 2nq6 Chain A Binding Site BS04

Receptor Information
>2nq6 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 IDHM4
InChIInChI=1S/C14H16N4O3S/c1-14(2,3)21-13(20)17-9-5-4-6-15-10(9)11(19)18-12-16-7-8-22-12/h4-8H,1-3H3,(H,17,20)(H,16,18,19)
InChIKeyQBMYJIFXSXKPFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc2sccn2
ACDLabs 10.04O=C(c1ncccc1NC(=O)OC(C)(C)C)Nc2nccs2
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc2nccs2
FormulaC14 H16 N4 O3 S
NameTERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE
ChEMBLCHEMBL327579
DrugBankDB07902
ZINCZINC000013521832
PDB chain2nq6 Chain A Residue 410 [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]
PDB2nq6 Elucidation of the function of type 1 human methionine aminopeptidase during cell cycle progression.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		P192 Y195 Y196 C203 H212 H310 W353
Binding residue
(residue number reindexed from 1)		P103 Y106 Y107 C114 H123 H221 W264
Annotation score1
Binding affinityMOAD: ic50=1.5uM
PDBbind-CN: -logKd/Ki=5.82,IC50=1.5uM
BindingDB: EC50=>40000nM,IC50=400nM
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:2nq6, PDBe:2nq6, PDBj:2nq6
PDBsum2nq6
PubMed17114291
UniProtP53582|MAP11_HUMAN Methionine aminopeptidase 1 (Gene Name=METAP1)

[Back to BioLiP]