Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

5OW8

Indole-2 carboxamides as selective secreted phospholipase A2 type X (sPLA2-X) inhibitors

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0001516	biological_process	prostaglandin biosynthetic process
A	0001669	cellular_component	acrosomal vesicle
A	0002532	biological_process	production of molecular mediator involved in inflammatory response
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	0009566	biological_process	fertilization
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	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	0042116	biological_process	macrophage activation
A	0042632	biological_process	cholesterol homeostasis
A	0043030	biological_process	regulation of macrophage activation
A	0043249	biological_process	erythrocyte maturation
A	0043433	biological_process	negative regulation of DNA-binding transcription factor activity
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	0047498	molecular_function	calcium-dependent phospholipase A2 activity
A	0047499	molecular_function	calcium-independent phospholipase A2 activity
A	0050482	biological_process	arachidonate secretion
A	0050728	biological_process	negative regulation of inflammatory response
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	1900016	biological_process	negative regulation of cytokine production involved in inflammatory response
A	1990830	biological_process	cellular response to leukemia inhibitory factor
A	2000344	biological_process	positive regulation of acrosome reaction
B	0001516	biological_process	prostaglandin biosynthetic process
B	0001669	cellular_component	acrosomal vesicle
B	0002532	biological_process	production of molecular mediator involved in inflammatory response
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	0009566	biological_process	fertilization
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	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	0042116	biological_process	macrophage activation
B	0042632	biological_process	cholesterol homeostasis
B	0043030	biological_process	regulation of macrophage activation
B	0043249	biological_process	erythrocyte maturation
B	0043433	biological_process	negative regulation of DNA-binding transcription factor activity
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	0047498	molecular_function	calcium-dependent phospholipase A2 activity
B	0047499	molecular_function	calcium-independent phospholipase A2 activity
B	0050482	biological_process	arachidonate secretion
B	0050728	biological_process	negative regulation of inflammatory response
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	1900016	biological_process	negative regulation of cytokine production involved in inflammatory response
B	1990830	biological_process	cellular response to leukemia inhibitory factor
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 201

Chain	Residue
A	PHE26
A	GLY28
A	GLY30
A	ASP47
A	DMS203
A	AYN206

site_id	AC2
Number of Residues	4
Details	binding site for residue DMS A 202

Chain	Residue
B	ALA79
A	LEU75
A	CYS76
A	GLN92

site_id	AC3
Number of Residues	6
Details	binding site for residue DMS A 203

Chain	Residue
A	GLY28
A	GLY30
A	ASP47
A	TYR50
A	CA201
A	AYN206

site_id	AC4
Number of Residues	6
Details	binding site for residue DMS A 204

Chain	Residue
A	GLY24
A	CYS25
A	CYS27
A	GLY28
A	GLY30
A	GLY31

site_id	AC5
Number of Residues	5
Details	binding site for residue DMS A 205

Chain	Residue
A	LYS61
A	VAL74
A	GLN92
A	ASN96
A	HOH308

site_id	AC6
Number of Residues	15
Details	binding site for residue AYN A 206

Chain	Residue
A	ILE2
A	LEU5
A	PRO17
A	TYR20
A	PHE26
A	GLY28
A	LEU29
A	CYS43
A	HIS46
A	ASP47
A	TYR50
A	LYS61
A	ILE94
A	CA201
A	DMS203

site_id	AC7
Number of Residues	5
Details	binding site for residue PEG A 207

Chain	Residue
A	SER66
A	GLU80
B	GLN68
B	VAL70
B	LEU75

site_id	AC8
Number of Residues	2
Details	binding site for residue PEG A 208

Chain	Residue
A	THR16
B	LEU108

site_id	AC9
Number of Residues	1
Details	binding site for residue PEG A 209

Chain	Residue
A	ARG15

site_id	AD1
Number of Residues	2
Details	binding site for residue PEG A 210

Chain	Residue
A	TRP67
B	GLN34

site_id	AD2
Number of Residues	1
Details	binding site for residue CL A 211

Chain	Residue
A	THR16

site_id	AD3
Number of Residues	2
Details	binding site for residue CL A 212

Chain	Residue
A	LYS61
A	GLN100

site_id	AD4
Number of Residues	6
Details	binding site for residue CA B 201

Chain	Residue
B	PHE26
B	GLY28
B	GLY30
B	ASP47
B	DMS202
B	AYN206

site_id	AD5
Number of Residues	6
Details	binding site for residue DMS B 202

Chain	Residue
B	GLY28
B	GLY30
B	ASP47
B	TYR50
B	CA201
B	AYN206

site_id	AD6
Number of Residues	5
Details	binding site for residue DMS B 203

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

site_id	AD7
Number of Residues	5
Details	binding site for residue DMS B 204

Chain	Residue
B	GLY24
B	CYS27
B	LEU29
B	GLY30
B	GLN112

site_id	AD8
Number of Residues	6
Details	binding site for residue DMS B 205

Chain	Residue
B	ILE2
B	VAL12
B	LEU29
B	GLN72
B	AYN206
B	HOH305

site_id	AD9
Number of Residues	14
Details	binding site for residue AYN B 206

Chain	Residue
B	ILE2
B	PRO17
B	TYR20
B	PHE26
B	GLY28
B	LEU29
B	CYS43
B	HIS46
B	ASP47
B	TYR50
B	ILE94
B	CA201
B	DMS202
B	DMS205

site_id	AE1
Number of Residues	4
Details	binding site for residue PEG B 207

Chain	Residue
B	SER66
B	GLU80
A	GLN68
A	VAL70

site_id	AE2
Number of Residues	1
Details	binding site for residue CL B 209

Chain	Residue
B	TRP67

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	ACT_SITE: ACT_SITE => ECO:0000269\|PubMed:12161451

Chain	Residue	Details
A	HIS46
A	ASP91
B	HIS46
B	ASP91

site_id	SWS_FT_FI2
Number of Residues	8
Details	BINDING: BINDING => ECO:0000269\|PubMed:12161451, ECO:0007744\|PDB:1LE6, ECO:0007744\|PDB:1LE7

Chain	Residue	Details
A	PHE26
A	GLY28
A	GLY30
A	ASP47
B	PHE26
B	GLY28
B	GLY30
B	ASP47

site_id	SWS_FT_FI3
Number of Residues	2
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255

Chain	Residue	Details
A	ASN71
B	ASN71

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