4D09

PDE2a catalytic domain in complex with a brain penetrant inhibitor

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004114	molecular_function	3',5'-cyclic-nucleotide phosphodiesterase activity
A	0007165	biological_process	signal transduction
A	0008081	molecular_function	phosphoric diester hydrolase activity
B	0004114	molecular_function	3',5'-cyclic-nucleotide phosphodiesterase activity
B	0007165	biological_process	signal transduction
B	0008081	molecular_function	phosphoric diester hydrolase activity
C	0004114	molecular_function	3',5'-cyclic-nucleotide phosphodiesterase activity
C	0007165	biological_process	signal transduction
C	0008081	molecular_function	phosphoric diester hydrolase activity
D	0004114	molecular_function	3',5'-cyclic-nucleotide phosphodiesterase activity
D	0007165	biological_process	signal transduction
D	0008081	molecular_function	phosphoric diester hydrolase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 788 A 1

Chain	Residue
A	LEU770
A	HOH2002
A	HOH2003
A	HOH2004
A	LEU774
A	ASP808
A	LEU809
A	ILE826
A	MET847
A	GLN859
A	PHE862
A	HOH2001

---

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE ZN A 1001

Chain	Residue
A	HIS660
A	HIS696
A	ASP697
A	ASP808
A	HOH2033
A	HOH2043

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 1002

Chain	Residue
A	ASP697
A	HOH2034
A	HOH2042
A	HOH2043
A	HOH2044
A	HOH2054

---

site_id	AC4
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 788 B 1

Chain	Residue
B	TYR655
B	LEU770
B	GLN812
B	MET847
B	GLN859
B	PHE862
B	HOH2001
B	HOH2003
B	HOH2004
B	HOH2005

---

site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ZN B 1001

Chain	Residue
B	HIS660
B	HIS696
B	ASP697
B	ASP808
B	HOH2031

---

site_id	AC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG B 1002

Chain	Residue
B	ASP697
B	HOH2029
B	HOH2031
B	HOH2032
B	HOH2045

---

site_id	AC7
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 788 C 1

Chain	Residue
B	ASP588
B	GLY589
C	TYR655
C	LEU770
C	LEU774
C	GLN812
C	MET847
C	GLN859
C	PHE862
C	MG1002
C	HOH2001
C	HOH2003

---

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ZN C 1001

Chain	Residue
C	HIS660
C	HIS696
C	ASP697
C	ASP808
C	HOH2005

---

site_id	AC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG C 1002

Chain	Residue
C	7881
C	HIS656
C	ASP697
C	HIS700
C	HOH2009
C	HOH2010

---

site_id	BC1
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 788 D 1

Chain	Residue
A	ASP588
A	GLN591
D	TYR655
D	LEU774
D	GLN812
D	MET847
D	GLN859
D	PHE862
D	HOH2001
D	HOH2002

---

site_id	BC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE ZN D 1001

Chain	Residue
D	HIS660
D	HIS696
D	ASP697
D	ASP808
D	HOH2016
D	HOH2024

---

site_id	BC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE MG D 1002

Chain	Residue
D	ASP697
D	GLU727
D	HIS730
D	HOH2015
D	HOH2023
D	HOH2024
D	HOH2032

---

Functional Information from PROSITE/UniProt

site_id	PS00126
Number of Residues	12
Details	PDEASE_I_1 3'5'-cyclic nucleotide phosphodiesterase domain signature. HDLdHrGtnNsF

Chain	Residue	Details
A	HIS696-PHE707

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Active site: {"description":"Proton donor","evidences":[{"source":"UniProtKB","id":"O76083","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	12
Details	Binding site: {"evidences":[{"source":"PubMed","id":"15938621","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19828435","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23899287","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1Z1L","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3IBJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3ITM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3ITU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HTX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HTZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4JIB","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"15938621","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19828435","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23899287","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1Z1L","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3ITM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3ITU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HTX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HTZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4JIB","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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