Structure of PDB 3iu2 Chain B Binding Site BS02

Receptor Information
>3iu2 Chain B (length=379) 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
SRNMTMQRTMKLYRLPETPKTAGLRPMETKDIPVVHQLLTRYLKQFHLTP
VMSQEEVEHWFYPQENIIDTFVVENANGEVTDFLSFYTLPSTIMNHKSLK
AAYSFYNVHTQTPLLDLMSDALVLAKMKGFDVFNALDLMENKTFLEKLKF
GIGDGNLQYYLYNWKCPSMGAEKVGLVLQ
Ligand information
Ligand ID096
InChIInChI=1S/C23H30N4O3S/c1-25-9-11-26(12-10-25)8-4-5-17-13-20(28)21(30-2)14-19(17)23-27(22(29)16-31-23)18-6-3-7-24-15-18/h3,6-7,13-15,23,28H,4-5,8-12,16H2,1-2H3/t23-/m1/s1
InChIKeyXIVRJFPRMXOMLE-HSZRJFAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1cc([C@H]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O
ACDLabs 11.02O=C2N(c1cnccc1)C(SC2)c3cc(OC)c(O)cc3CCCN4CCN(C)CC4
CACTVS 3.352COc1cc([CH]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O
OpenEye OEToolkits 1.7.0CN1CCN(CC1)CCCc2cc(c(cc2[C@@H]3N(C(=O)CS3)c4cccnc4)OC)O
OpenEye OEToolkits 1.7.0CN1CCN(CC1)CCCc2cc(c(cc2C3N(C(=O)CS3)c4cccnc4)OC)O
FormulaC23 H30 N4 O3 S
Name(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one
ChEMBL
DrugBank
ZINCZINC000039309890
PDB chain3iu2 Chain B Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3iu2 Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA and inhibitor DDD90096
Resolution1.73 Å
Binding residue
(original residue number in PDB)		V181 E182 D183 D184 F188 Y296 H298 F311 S405 Y420
Binding residue
(residue number reindexed from 1)		V67 E68 D69 D70 F74 Y182 H184 F197 S291 Y303
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N246 F247 L248 T282 Q496
Catalytic site (residue number reindexed from 1) N132 F133 L134 T168 Q379
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:3iu2, PDBe:3iu2, PDBj:3iu2
PDBsum3iu2
PubMed
UniProtP30419|NMT1_HUMAN Glycylpeptide N-tetradecanoyltransferase 1 (Gene Name=NMT1)

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