Structure of PDB 6fz3 Chain A Binding Site BS01

Receptor Information
>6fz3 Chain A (length=387) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQGRSYQFWDTQPVPKLGEVVNTHGPVEPDKDNIRQEPYTLPQGFTWD
ALDLGDRGVLKELYTLLNENYVEDDDNMFRFDYSPEFLLWALRPPGWLPQ
WHCGVRVVSSRKLVGFISAIPANIHIYDTEKKMVEINFLCVHKKLRSKRV
APVLIREITRRVHLEGIFQAVYTAGVVLPKPVGTCRYWHRSLNPRKLIEV
KFSHLSRNMTMQRTMKLYRLPETPKTAGLRPMETKDIPVVHQLLTRYLKQ
FHLTPVMSQEEVEHWFYPQENIIDTFVVENANGEVTDFLSFYTLPSTIMN
HPTHKSLKAAYSFYNVHTQTPLLDLMSDALVLAKMKGFDVFNALDLMENK
TFLEKLKFGIGDGNLQYYLYNWKCPSMGAEKVGLVLQ
Ligand information
Ligand IDEBK
InChIInChI=1S/C22H26Cl2N6O2S/c1-14-21(15(2)29(4)26-14)27-33(31,32)22-18(23)11-17(12-19(22)24)16-5-6-25-20(13-16)30-9-7-28(3)8-10-30/h5-6,11-13,27H,7-10H2,1-4H3
InChIKeyGQRWEJRYCBEXLY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2cc(ccn2)c3cc(Cl)c(c(Cl)c3)[S](=O)(=O)Nc4c(C)nn(C)c4C
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCN(CC4)C)Cl
FormulaC22 H26 Cl2 N6 O2 S
Name2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
ChEMBLCHEMBL3357688
DrugBank
ZINCZINC000140233955
PDB chain6fz3 Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fz3 How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D183 F188 F190 N246 T282 G284 Y296 H298 F311 S405 Y420 G472 L495 Q496
Binding residue
(residue number reindexed from 1)		D74 F79 F81 N137 T173 G175 Y187 H189 F202 S296 Y311 G363 L386 Q387
Annotation score1
Binding affinityBindingDB: IC50=25nM,Ki=0.900000nM
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.97: glycylpeptide N-tetradecanoyltransferase.
Gene Ontology
Molecular Function
GO:0004379 glycylpeptide N-tetradecanoyltransferase activity
Biological Process
GO:0006499 N-terminal protein myristoylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6fz3, PDBe:6fz3, PDBj:6fz3
PDBsum6fz3
PubMed31423787
UniProtP30419|NMT1_HUMAN Glycylpeptide N-tetradecanoyltransferase 1 (Gene Name=NMT1)

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