Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4UY1

Novel pyrazole series of group X Secretory Phospholipase A2 (sPLA2-X) inhibitors

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000122	biological_process	negative regulation of transcription by RNA polymerase II
A	0001516	biological_process	prostaglandin biosynthetic process
A	0001669	cellular_component	acrosomal vesicle
A	0003847	molecular_function	1-alkyl-2-acetylglycerophosphocholine esterase activity
A	0004620	molecular_function	phospholipase activity
A	0004623	molecular_function	phospholipase A2 activity
A	0005509	molecular_function	calcium ion binding
A	0005515	molecular_function	protein binding
A	0005543	molecular_function	phospholipid binding
A	0005576	cellular_component	extracellular region
A	0005615	cellular_component	extracellular space
A	0005764	cellular_component	lysosome
A	0006629	biological_process	lipid metabolic process
A	0006644	biological_process	phospholipid metabolic process
A	0006658	biological_process	phosphatidylserine metabolic process
A	0007411	biological_process	axon guidance
A	0010744	biological_process	positive regulation of macrophage derived foam cell differentiation
A	0010884	biological_process	positive regulation of lipid storage
A	0016042	biological_process	lipid catabolic process
A	0016787	molecular_function	hydrolase activity
A	0019369	biological_process	arachidonate metabolic process
A	0023019	biological_process	signal transduction involved in regulation of gene expression
A	0031069	biological_process	hair follicle morphogenesis
A	0031410	cellular_component	cytoplasmic vesicle
A	0032308	biological_process	positive regulation of prostaglandin secretion
A	0034374	biological_process	low-density lipoprotein particle remodeling
A	0034638	biological_process	phosphatidylcholine catabolic process
A	0036335	biological_process	intestinal stem cell homeostasis
A	0042632	biological_process	cholesterol homeostasis
A	0043030	biological_process	regulation of macrophage activation
A	0046337	biological_process	phosphatidylethanolamine metabolic process
A	0046470	biological_process	phosphatidylcholine metabolic process
A	0046471	biological_process	phosphatidylglycerol metabolic process
A	0046473	biological_process	phosphatidic acid metabolic process
A	0046872	molecular_function	metal ion binding
A	0050482	biological_process	arachidonate secretion
A	0051247	biological_process	positive regulation of protein metabolic process
A	0051607	biological_process	defense response to virus
A	0051977	biological_process	lysophospholipid transport
A	0062234	biological_process	platelet activating factor catabolic process
A	0090238	biological_process	positive regulation of arachidonate secretion
A	0090370	biological_process	negative regulation of cholesterol efflux
A	0141193	biological_process	nuclear receptor-mediated signaling pathway
A	2000344	biological_process	positive regulation of acrosome reaction
B	0000122	biological_process	negative regulation of transcription by RNA polymerase II
B	0001516	biological_process	prostaglandin biosynthetic process
B	0001669	cellular_component	acrosomal vesicle
B	0003847	molecular_function	1-alkyl-2-acetylglycerophosphocholine esterase activity
B	0004620	molecular_function	phospholipase activity
B	0004623	molecular_function	phospholipase A2 activity
B	0005509	molecular_function	calcium ion binding
B	0005515	molecular_function	protein binding
B	0005543	molecular_function	phospholipid binding
B	0005576	cellular_component	extracellular region
B	0005615	cellular_component	extracellular space
B	0005764	cellular_component	lysosome
B	0006629	biological_process	lipid metabolic process
B	0006644	biological_process	phospholipid metabolic process
B	0006658	biological_process	phosphatidylserine metabolic process
B	0007411	biological_process	axon guidance
B	0010744	biological_process	positive regulation of macrophage derived foam cell differentiation
B	0010884	biological_process	positive regulation of lipid storage
B	0016042	biological_process	lipid catabolic process
B	0016787	molecular_function	hydrolase activity
B	0019369	biological_process	arachidonate metabolic process
B	0023019	biological_process	signal transduction involved in regulation of gene expression
B	0031069	biological_process	hair follicle morphogenesis
B	0031410	cellular_component	cytoplasmic vesicle
B	0032308	biological_process	positive regulation of prostaglandin secretion
B	0034374	biological_process	low-density lipoprotein particle remodeling
B	0034638	biological_process	phosphatidylcholine catabolic process
B	0036335	biological_process	intestinal stem cell homeostasis
B	0042632	biological_process	cholesterol homeostasis
B	0043030	biological_process	regulation of macrophage activation
B	0046337	biological_process	phosphatidylethanolamine metabolic process
B	0046470	biological_process	phosphatidylcholine metabolic process
B	0046471	biological_process	phosphatidylglycerol metabolic process
B	0046473	biological_process	phosphatidic acid metabolic process
B	0046872	molecular_function	metal ion binding
B	0050482	biological_process	arachidonate secretion
B	0051247	biological_process	positive regulation of protein metabolic process
B	0051607	biological_process	defense response to virus
B	0051977	biological_process	lysophospholipid transport
B	0062234	biological_process	platelet activating factor catabolic process
B	0090238	biological_process	positive regulation of arachidonate secretion
B	0090370	biological_process	negative regulation of cholesterol efflux
B	0141193	biological_process	nuclear receptor-mediated signaling pathway
B	2000344	biological_process	positive regulation of acrosome reaction

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 200

Chain	Residue
A	PHE26
A	GLY28
A	GLY30
A	ASP47
A	1PE1125
A	TJM1130

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA B 200

Chain	Residue
B	ASP47
B	TJM1129
B	HOH2008
B	PHE26
B	GLY28
B	GLY30

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE 1PE A 1124

Chain	Residue
A	ARG15
A	TYR103
B	LEU105
B	LEU108

site_id	AC4
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 1PE A 1125

Chain	Residue
A	ILE2
A	GLY28
A	LEU29
A	GLY30
A	ASP47
A	LYS61
A	GLN72
A	CA200
A	TJM1130
A	HOH2027
A	HOH2067

site_id	AC5
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 1PE B 1125

Chain	Residue
B	LEU29
B	HIS46
B	ASP47
B	TYR50
B	LYS61
B	GLN72
B	SER73
B	ASN96
B	TJM1129
B	HOH2008
B	HOH2045

site_id	AC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE DMS B 1126

Chain	Residue
A	PRO78
A	ALA79
B	LEU75
B	CYS76
B	GLN92

site_id	AC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE DMS A 1126

Chain	Residue
A	CYS76
A	GLN92
B	PRO78
B	ALA79

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE DMS B 1127

Chain	Residue
B	LYS22
B	GLY24
B	CYS27
B	GLY28
B	LEU29

site_id	AC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE DMS A 1127

Chain	Residue
A	GLY24
A	CYS25
A	PHE26
A	CYS27
A	GLY28
A	LEU29
A	GLY30

site_id	BC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE DMS A 1128

Chain	Residue
A	GLU54
A	SER59
A	PRO60
A	LYS61
A	LEU75
A	HOH2055

site_id	BC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE DMS A 1129

Chain	Residue
A	ASP47
A	TYR50
A	THR51
A	GLU54

site_id	BC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE DMS B 1128

Chain	Residue
A	ARG36
A	TYR107
A	TYR110
B	GLY7

site_id	BC4
Number of Residues	11
Details	BINDING SITE FOR RESIDUE TJM A 1130

Chain	Residue
A	LEU5
A	PRO17
A	TYR20
A	PHE26
A	GLY28
A	CYS43
A	HIS46
A	ASP47
A	CA200
A	1PE1125
A	HOH2068

site_id	BC5
Number of Residues	14
Details	BINDING SITE FOR RESIDUE TJM B 1129

Chain	Residue
B	ILE2
B	LEU5
B	ALA6
B	PRO17
B	TYR20
B	MET21
B	PHE26
B	GLY28
B	CYS43
B	HIS46
B	ASP47
B	ILE94
B	CA200
B	1PE1125

site_id	BC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE PEG A 1131

Chain	Residue
A	GLN68
A	CYS69
A	PEG1132
A	HOH2005
A	TRP67

site_id	BC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE PEG A 1132

Chain	Residue
A	ALA6
A	GLY7
A	GLY10
A	CYS11
A	PEG1131
B	ARG36
B	TYR107
B	TYR110

site_id	BC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE PEG B 1130

Chain	Residue
B	SER59
B	PRO60
B	LYS61
B	VAL74
B	GLN92
B	ASN96

site_id	BC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE PEG B 1131

Chain	Residue
A	LEU114
B	LEU3
B	GLU4
B	ARG64
B	TYR65
B	TRP67
B	HOH2024

site_id	CC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE PEG A 1133

Chain	Residue
A	ARG64
A	SER66
A	PRO78
A	GLU80
B	GLN68
B	LEU75

site_id	CC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE PEG B 1132

Chain	Residue
B	ALA38
B	TRP41
B	CYS97
B	GLN112

Functional Information from PROSITE/UniProt

site_id	PS00118
Number of Residues	8
Details	PA2_HIS Phospholipase A2 histidine active site. CCHgHDcC

Chain	Residue	Details
A	CYS42-CYS49

site_id	PS00119
Number of Residues	11
Details	PA2_ASP Phospholipase A2 aspartic acid active site. LCKCDQEIaNC

Chain	Residue	Details
A	LEU87-CYS97

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Active site: {"evidences":[{"source":"PubMed","id":"12161451","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	8
Details	Binding site: {"evidences":[{"source":"PubMed","id":"12161451","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1LE6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1LE7","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	2
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)