Structure of PDB 6fz5 Chain B Binding Site BS01

Receptor Information
>6fz5 Chain B (length=380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSYQFWDTQPVPKLGEVVNTHGPVEPDKDNIRQEPYTLPQGFTWDALDLG
DRGVLKELYTLLNENYVEDDDNMFRFDYSPEFLLWALRPPGWLPQWHCGV
RVVSSRKLVGFISAIPANIHIYDTEKKMVEINFLCVHKKLRSKRVAPVLI
REITRRVHLEGIFQAVYTAGVVLPKPVGTCRYWHRSLNPRKLIEVKFSHL
SMTMQRTMKLYRLPETPKTAGLRPMETKDIPVVHQLLTRYLKQFHLTPVM
SQEEVEHWFYPQENIIDTFVVENANGEVTDFLSFYTLPSTIMNHPTHKSL
KAAYSFYNVHTQTPLLDLMSDALVLAKMKGFDVFNALDLMENKTFLEKLK
FGIGDGNLQYYLYNWKCPSMGAEKVGLVLQ
Ligand information
Ligand IDBXN
InChIInChI=1S/C23H33Cl2N5O2S/c1-16-22(17(2)27(3)26-16)28(4)33(31,32)23-20(24)13-18(14-21(23)25)7-5-9-29-11-12-30-10-6-8-19(30)15-29/h13-14,19H,5-12,15H2,1-4H3/t19-/m1/s1
InChIKeyIMQPHOQRHBIWQQ-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3CCN4CCC[CH]4C3)cc2Cl)c1C
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)N(C)S(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN4CCCC4C3)Cl
CACTVS 3.385Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3CCN4CCC[C@@H]4C3)cc2Cl)c1C
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)N(C)S(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN4CCC[C@@H]4C3)Cl
FormulaC23 H33 Cl2 N5 O2 S
Name4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
ChEMBLCHEMBL4532268
DrugBank
ZINC
PDB chain6fz5 Chain B Residue 1000 [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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PDB6fz5 How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		V181 D183 F188 F190 T282 Y296 H298 S405 Y420 G472 Q496
Binding residue
(residue number reindexed from 1)		V67 D69 F74 F76 T168 Y182 H184 S289 Y304 G356 Q380
Annotation score1
Binding affinityMOAD: Ki=430nM
BindingDB: Ki=18nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6fz5, PDBe:6fz5, PDBj:6fz5
PDBsum6fz5
PubMed31423787
UniProtP30419|NMT1_HUMAN Glycylpeptide N-tetradecanoyltransferase 1 (Gene Name=NMT1)

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