3B1U

Crystal structure of human peptidylarginine deiminase 4 in complex with o-F-amidine

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0002376	biological_process	immune system process
A	0004668	molecular_function	protein-arginine deiminase activity
A	0005509	molecular_function	calcium ion binding
A	0005515	molecular_function	protein binding
A	0005634	cellular_component	nucleus
A	0005654	cellular_component	nucleoplasm
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006325	biological_process	chromatin organization
A	0006334	biological_process	nucleosome assembly
A	0006338	biological_process	chromatin remodeling
A	0016787	molecular_function	hydrolase activity
A	0019827	biological_process	stem cell population maintenance
A	0032991	cellular_component	protein-containing complex
A	0036211	biological_process	protein modification process
A	0042802	molecular_function	identical protein binding
A	0043687	biological_process	post-translational protein modification
A	0045087	biological_process	innate immune response
A	0046872	molecular_function	metal ion binding
A	0140794	molecular_function	histone arginine deiminase activity
A	0140795	molecular_function	histone H3R2 arginine deiminase activity
A	0140796	molecular_function	histone H3R8 arginine deiminase activity
A	0140797	molecular_function	histone H3R17 arginine deiminase activity
A	0140798	molecular_function	histone H3R26 arginine deiminase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	12
Details	BINDING SITE FOR RESIDUE YFF A 800

Chain	Residue
A	TRP347
A	CYS645
A	HOH759
A	HOH763
A	ASP350
A	ARG374
A	VAL469
A	HIS471
A	ASP473
A	ASN588
A	ARG639
A	HIS640

---

site_id	AC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 A 905

Chain	Residue
A	GLY403
A	ARG441

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 906

Chain	Residue
A	ARG495
A	SER496
A	LYS499
A	LYS615
A	HOH738

---

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 907

Chain	Residue
A	GLU516
A	LYS525
A	ASN528

---

site_id	AC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE CA A 900

Chain	Residue
A	GLN349
A	GLU353
A	PHE407
A	LEU410
A	GLU411
A	HOH778
A	HOH781

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 901

Chain	Residue
A	GLU351
A	ASP369
A	SER370
A	ASN373
A	HOH789
A	HOH816

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 902

Chain	Residue
A	ASN153
A	ASP155
A	ASP157
A	ASP165
A	ASP176
A	ASP179

---

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CA A 903

Chain	Residue
A	ASP155
A	ASP157
A	ASP179
A	ASP388
A	HOH764

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CA A 904

Chain	Residue
A	ASP165
A	ASP168
A	GLU170
A	HOH753
A	HOH788

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Active site: {"evidences":[{"source":"PubMed","id":"15247907","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	18
Details	Binding site: {"evidences":[{"source":"PubMed","id":"15247907","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"16567635","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17002273","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"21882827","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	5
Details	Modified residue: {"description":"Citrulline","evidences":[{"source":"PubMed","id":"20201080","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	4
Details	M-CSA 594

Chain	Residue	Details
A	ASP350	electrostatic stabiliser
A	HIS471	proton acceptor, proton donor
A	ASP473	electrostatic stabiliser
A	CYS645	nucleofuge, nucleophile, proton acceptor, proton donor

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