Structure of PDB 4ucm Chain A Binding Site BS02

Receptor Information
>4ucm Chain A (length=411) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHAFWSTQPVPQTEDETEKIVFAGPMDEPKTVADIPEEPYPIASTFEWWT
PNMEAADDIHAIYELLRDNYVEDDDSMFRFNYSEEFLQWALCPPNYIPDW
HVAVRRKADKKLLAFIAGVPVTLRMGTPKYMKVKAQEKGEGEEAAKYDEP
RHICEINFLCVHKQLREKRLAPILIKEATRRVNRTNVWQAVYTAGVLLPT
PYASGQYFHRSLNPEKLVEIRFSGIPAQYQKFQNPMAMLKRNYQLPSAPK
NSGLREMKPSDVPQVRRILMNYLDSFDVGPVFSDAEISHYLLPRDGVVFT
YVVENDKKVTDFFSFYRIPSTVIGNSNYNLLNAAYVHYYAATSIPLHQLI
LDLLIVAHSRGFDVCNMVEILDNRSFVEQLKFGAGDGHLRYYFYNWAYPK
IKPSQVALVML
Ligand information
Ligand IDX6W
InChIInChI=1S/C12H15N3/c1-13-9-11-8-12(14-15(11)2)10-6-4-3-5-7-10/h3-8,13H,9H2,1-2H3
InChIKeyQFUHILGXHQHXHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CNCc1cc(nn1C)c2ccccc2
ACDLabs 12.01n2c(c1ccccc1)cc(n2C)CNC
FormulaC12 H15 N3
Namemethyl-3-methyl-5-phenyl-2H-pyrazol-4-methyl amine
ChEMBL
DrugBank
ZINCZINC000012370327
PDB chain4ucm Chain A Residue 1423 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ucm Identification and Structure Solution of Fragment Hits Against Kinetoplastid N-Myristoyltransferase
Resolution2.32 Å
Binding residue
(original residue number in PDB)		V81 F90 G205 Y217 L421
Binding residue
(residue number reindexed from 1)		V71 F80 G195 Y207 L411
Annotation score1
Binding affinityMOAD: Kd=180uM
Enzymatic activity
Catalytic site (original residue number in PDB) N167 F168 L169 T203 L421
Catalytic site (residue number reindexed from 1) N157 F158 L159 T193 L411
Enzyme Commision number 2.3.1.97: glycylpeptide N-tetradecanoyltransferase.
Gene Ontology
Molecular Function
GO:0004379 glycylpeptide N-tetradecanoyltransferase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006499 N-terminal protein myristoylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ucm, PDBe:4ucm, PDBj:4ucm
PDBsum4ucm
PubMed25945713
UniProtQ4Q5S8

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