Structure of PDB 7owr Chain A Binding Site BS01

Receptor Information
>7owr Chain A (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKTMEEASKRSYQFWDTQPVPKLGEVVNTHGPVEPDKDNIRQEPYTLPQG
FTWDALDLGDRGVLKELYTLLNENYVEDDDNMFRFDYSPEFLLWALRPPG
WLPQWHCGVRVVSSRKLVGFISAIPANIHIYDTEKKMVEINFLCVHKKLR
SKRVAPVLIREITRRVHLEGIFQAVYTAGVVLPKPVGTCRYWHRSLNPRK
LIEVKFSHLSRNMTMQRTMKLYRLPETPKTAGLRPMETKDIPVVHQLLTR
YLKQFHLTPVMSQEEVEHWFYPQENIIDTFVVENANGEVTDFLSFYTLPS
TIMNHKSLKAAYSFYNVHTQTPLLDLMSDALVLAKMKGFDVFNALDLMEN
KTFLEKLKFGIGDGNLQYYLYNWKCPSMGAEKVGLVLQ
Ligand information
Ligand IDMYA
InChIInChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1
InChIKeyDUAFKXOFBZQTQE-QSGBVPJFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
ACDLabs 12.01O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
FormulaC35 H62 N7 O17 P3 S
NameTETRADECANOYL-COA;
MYRISTOYL-COA
ChEMBL
DrugBankDB02180
ZINCZINC000195445287
PDB chain7owr Chain A Residue 602 [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]
PDB7owr Structural and Large-scale Analysis Unveil the Intertwined Paths Promoting NMT-catalyzed Lysine and Glycine Myristoylation.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		Y117 Q118 F119 W120 Y180 V181 I245 L248 C249 V250 R255 S256 R258 A260 T268 A279 Y281 T282 Y479
Binding residue
(residue number reindexed from 1)		Y12 Q13 F14 W15 Y75 V76 I140 L143 C144 V145 R150 S151 R153 A155 T163 A174 Y176 T177 Y371
Annotation score3
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
View graph for
Biological Process
External links
PDB RCSB:7owr, PDBe:7owr, PDBj:7owr
PDBsum7owr
PubMed36181773
UniProtP30419|NMT1_HUMAN Glycylpeptide N-tetradecanoyltransferase 1 (Gene Name=NMT1)

[Back to BioLiP]