Structure of PDB 4a32 Chain A Binding Site BS01

Receptor Information
>4a32 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 ID2CD
InChIInChI=1S/C23H28Cl2N4O2S/c1-6-29(7-2)14-17-9-8-10-18(11-17)19-12-20(24)23(21(25)13-19)32(30,31)27-22-15(3)26-28(5)16(22)4/h8-13,27H,6-7,14H2,1-5H3
InChIKeyAGAPYTXFHCVDOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)Cc1cccc(c1)c2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C
ACDLabs 12.01Clc2cc(c1cccc(c1)CN(CC)CC)cc(Cl)c2S(=O)(=O)Nc3c(n(nc3C)C)C
OpenEye OEToolkits 1.9.2CCN(CC)Cc1cccc(c1)c2cc(c(c(c2)Cl)S(=O)(=O)Nc3c(nn(c3C)C)C)Cl
FormulaC23 H28 Cl2 N4 O2 S
Name3,5-DICHLORO-3'-[(DIETHYLAMINO)METHYL]-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BIPHENYL-4-SULFONAMIDE
ChEMBLCHEMBL1951296
DrugBank
ZINCZINC000073293921
PDB chain4a32 Chain A Residue 1423 [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]
PDB4a32 Discovery of a novel class of orally active trypanocidal N-myristoyltransferase inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D83 F88 F90 Y92 G205 Y217 H219 F232 Y345 L399 L421
Binding residue
(residue number reindexed from 1)		D73 F78 F80 Y82 G195 Y207 H209 F222 Y335 L389 L411
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4a32, PDBe:4a32, PDBj:4a32
PDBsum4a32
PubMed22148754
UniProtQ4Q5S8

[Back to BioLiP]