3KXO

An orally active inhibitor bound at the active site of HPGDS

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000287	molecular_function	magnesium ion binding
A	0001516	biological_process	prostaglandin biosynthetic process
A	0004364	molecular_function	glutathione transferase activity
A	0004667	molecular_function	prostaglandin-D synthase activity
A	0005509	molecular_function	calcium ion binding
A	0005515	molecular_function	protein binding
A	0005654	cellular_component	nucleoplasm
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006693	biological_process	prostaglandin metabolic process
A	0007165	biological_process	signal transduction
A	0007626	biological_process	locomotory behavior
A	0016740	molecular_function	transferase activity
A	0016853	molecular_function	isomerase activity
A	0042803	molecular_function	protein homodimerization activity
A	0043231	cellular_component	intracellular membrane-bounded organelle
A	0046872	molecular_function	metal ion binding
A	2000255	biological_process	negative regulation of male germ cell proliferation
B	0000287	molecular_function	magnesium ion binding
B	0001516	biological_process	prostaglandin biosynthetic process
B	0004364	molecular_function	glutathione transferase activity
B	0004667	molecular_function	prostaglandin-D synthase activity
B	0005509	molecular_function	calcium ion binding
B	0005515	molecular_function	protein binding
B	0005654	cellular_component	nucleoplasm
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0006693	biological_process	prostaglandin metabolic process
B	0007165	biological_process	signal transduction
B	0007626	biological_process	locomotory behavior
B	0016740	molecular_function	transferase activity
B	0016853	molecular_function	isomerase activity
B	0042803	molecular_function	protein homodimerization activity
B	0043231	cellular_component	intracellular membrane-bounded organelle
B	0046872	molecular_function	metal ion binding
B	2000255	biological_process	negative regulation of male germ cell proliferation

Functional Information from PDB Data

site_id	AC1
Number of Residues	14
Details	BINDING SITE FOR RESIDUE GSH A 201

Chain	Residue
A	TYR8
A	HOH3001
A	HOH3117
A	HOH3125
A	HOH3137
B	ASP97
A	ARG14
A	TRP39
A	LYS43
A	LYS50
A	ILE51
A	GLN63
A	SER64
A	KXO202

---

site_id	AC2
Number of Residues	15
Details	BINDING SITE FOR RESIDUE KXO A 202

Chain	Residue
A	PHE9
A	MET11
A	GLY13
A	ARG14
A	GLN36
A	TRP39
A	MET99
A	TRP104
A	TYR152
A	CYS156
A	LEU199
A	GSH201
A	HOH3111
A	HOH3113
A	HOH3137

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG B 201

Chain	Residue
A	HOH3097
A	HOH3104
A	HOH3112
B	HOH3068
B	HOH3079
B	HOH3116

---

site_id	AC4
Number of Residues	14
Details	BINDING SITE FOR RESIDUE GSH B 202

Chain	Residue
A	ASP97
B	TYR8
B	ARG14
B	TRP39
B	LYS43
B	LYS50
B	ILE51
B	GLN63
B	SER64
B	KXO203
B	HOH3010
B	HOH3050
B	HOH3124
B	HOH3126

---

site_id	AC5
Number of Residues	11
Details	BINDING SITE FOR RESIDUE KXO B 203

Chain	Residue
B	PHE9
B	MET11
B	ARG14
B	GLN36
B	MET99
B	TRP104
B	TYR152
B	LEU199
B	GSH202
B	HOH3028
B	HOH3121

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	10
Details	BINDING: BINDING => ECO:0000269|PubMed:12627223, ECO:0000269|PubMed:15113825, ECO:0000269|PubMed:16547010, ECO:0000269|PubMed:18341273, ECO:0000269|PubMed:19939518

Chain	Residue	Details
A	TYR8
A	ARG14
A	TRP39
B	ARG14
B	TRP39
B	GLY49
B	GLN63
A	GLY49
A	GLN63
B	TYR8

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