Structure of PDB 3iwe Chain B Binding Site BS02

Receptor Information
>3iwe Chain B (length=381) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYQFWDTQPVPKLGEVVNTHGPVEPDKDNIRQEPYTLPQGFTWDALDLGD
RGVLKELYTLLNENYVEDDDNMFRFDYSPEFLLWALRPPGWLPQWHCGVR
VVSSRKLVGFISAIPANIHIYDTEKKMVEINFLCVHKKLRSKRVAPVLIR
EITRRVHLEGIFQAVYTAGVVLPKPVGTCRYWHRSLNPRKLIEVKFSHLS
RNMTMQRTMKLYRLPETPKTAGLRPMETKDIPVVHQLLTRYLKQFHLTPV
MSQEEVEHWFYPQENIIDTFVVENANGEVTDFLSFYTLPSTIMNHPTHKS
LKAAYSFYNVHTQTPLLDLMSDALVLAKMKGFDVFNALDLMENKTFLEKL
KFGIGDGNLQYYLYNWKCPSMGAEKVGLVLQ
Ligand information
Ligand ID646
InChIInChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
InChIKeyXMBSZPZJLPTFMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3cc(c2ccnc(N1CCNCC1)c2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4C)C)C
CACTVS 3.370Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c1C
OpenEye OEToolkits 1.7.2Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
FormulaC21 H24 Cl2 N6 O2 S
Name2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
ChEMBLCHEMBL1230468
DrugBank
ZINCZINC000039309993
PDB chain3iwe Chain B Residue 2002 [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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PDB3iwe Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA and inhibitor DDD85646
Resolution1.79 Å
Binding residue
(original residue number in PDB)		V181 D183 F188 F190 N246 G284 Y296 H298 Y420 D471 Q496
Binding residue
(residue number reindexed from 1)		V66 D68 F73 F75 N131 G169 Y181 H183 Y305 D356 Q381
Annotation score1
Binding affinityBindingDB: Ki=11nM,IC50=4.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) N246 F247 L248 T282 Q496
Catalytic site (residue number reindexed from 1) N131 F132 L133 T167 Q381
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:3iwe, PDBe:3iwe, PDBj:3iwe
PDBsum3iwe
PubMed
UniProtP30419|NMT1_HUMAN Glycylpeptide N-tetradecanoyltransferase 1 (Gene Name=NMT1)

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