Structure of PDB 4cgl Chain A Binding Site BS02

Receptor Information

>4cgl 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 ID

A6K

InChI

InChI=1S/C21H24Cl2N2O2/c22-17-5-1-14(2-6-17)9-19(24)10-21(27)25-11-16(13-26)20(12-25)15-3-7-18(23)8-4-15/h1-8,16,19-20,26H,9-13,24H2/t16-,19-,20-/m1/s1

InChIKey

ZFSKJGRASNTEBX-NSISKUIASA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2)c3ccc(cc3)Cl)CO)N)Cl
CACTVS 3.385	N[C@@H](CC(=O)N1C[C@H](CO)[C@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6	c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl)CO)N)Cl
CACTVS 3.385	N[CH](CC(=O)N1C[CH](CO)[CH](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3
ACDLabs 12.01	O=C(N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(Cl)cc3

Formula

C21 H24 Cl2 N2 O2

Name

(3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

PDB chain

4cgl Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4cgl Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors
Resolution	1.48 Å
Binding residue (original residue number in PDB)	V81 F90 N167 T203 Y217 Y326 I328 Y345 N376 M377 L399 L421
Binding residue (residue number reindexed from 1)	V71 F80 N157 T193 Y207 Y316 I318 Y335 N366 M367 L389 L411
Annotation score	1
Binding affinity	MOAD: ic50=0.031uM BindingDB: Ki=280nM

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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Cellular Component

External links

PDB	RCSB:4cgl, PDBe:4cgl, PDBj:4cgl
PDBsum	4cgl
PubMed	25075346
UniProt	Q4Q5S8

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