5A80

Crystal structure of human JMJD2A in complex with compound 40

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1355

Chain	Residue
A	PHE227
A	GLY229
A	SER230
B	LYS105

---

site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 B 1354

Chain	Residue
B	PHE227
B	PRO228
B	GLY229
B	SER230

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MN A 1356

Chain	Residue
A	GLU190
A	HIS276
A	9CJ1357
A	HOH2034
A	HIS188

---

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MN B 1355

Chain	Residue
B	HIS188
B	GLU190
B	HIS276
B	9CJ1356
B	HOH2041

---

site_id	AC5
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 9CJ A 1357

Chain	Residue
A	TYR132
A	ASP135
A	TYR177
A	PHE185
A	HIS188
A	GLU190
A	LYS206
A	HIS240
A	LYS241
A	HIS276
A	MN1356
A	HOH2034
A	HOH2038

---

site_id	AC6
Number of Residues	15
Details	BINDING SITE FOR RESIDUE 9CJ B 1356

Chain	Residue
B	ASN86
B	TYR132
B	ASP135
B	TYR177
B	PHE185
B	HIS188
B	GLU190
B	LYS206
B	TRP208
B	LYS241
B	HIS276
B	MN1355
B	HOH2027
B	HOH2036
B	HOH2041

---

site_id	AC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 1358

Chain	Residue
A	CYS234
A	HIS240
A	CYS306
A	CYS308

---

site_id	AC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN B 1357

Chain	Residue
B	CYS234
B	HIS240
B	CYS306
B	CYS308

---

site_id	AC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO A 1359

Chain	Residue
A	GLY170
A	TYR177
A	GLU190
A	SER196
A	SER288
A	ASN290
A	HOH2038

---

site_id	BC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO B 1358

Chain	Residue
B	GLY170
B	TYR175
B	TYR177
B	GLU190
B	SER196
B	ASN290

---

site_id	BC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO B 1359

Chain	Residue
B	THR83
B	SER230
B	THR243

---

site_id	BC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 1360

Chain	Residue
A	THR189
A	ARG239
A	TYR275

---

site_id	BC4
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO A 1361

Chain	Residue
A	LYS224
A	ALA231
A	CYS234
A	GLU235
A	ALA236
A	PHE237
A	HOH2042

---

site_id	BC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 1362

Chain	Residue
A	ILE150
A	GLY151
A	ARG152
A	LEU153
A	ASN290
A	HOH2028

---

site_id	BC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 1363

Chain	Residue
A	SER316
A	MET317
A	TRP332

---

site_id	BC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO B 1360

Chain	Residue
A	LYS252
A	HOH2045
A	HOH2047
B	THR16
B	PHE17
B	TYR18

---

site_id	BC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO B 1361

Chain	Residue
B	LEU238
B	HOH2058
B	LYS224
B	GLU235
B	ALA236
B	PHE237

---

site_id	BC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO B 1362

Chain	Residue
A	ARG98
B	ARG98

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	84
Details	Domain: {"description":"JmjN","evidences":[{"source":"PROSITE-ProRule","id":"PRU00537","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	332
Details	Domain: {"description":"JmjC","evidences":[{"source":"PROSITE-ProRule","id":"PRU00538","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	6
Details	Binding site: {"evidences":[{"source":"PubMed","id":"16677698","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00538","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"16677698","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26741168","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"16677698","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26741168","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	8
Details	Binding site: {"evidences":[{"source":"PDB","id":"5F2W","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5F32","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5F37","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5F39","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5F3E","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5F3G","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5F5I","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"UniProtKB","id":"B2RXH2","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	6
Details	M-CSA 370

Chain	Residue	Details
A	GLY170	hydrogen bond acceptor, steric role
A	TYR177	hydrogen bond donor, steric role
A	HIS188	metal ligand
A	GLU190	attractive charge-charge interaction, hydrogen bond acceptor, metal ligand, steric role
A	HIS276	metal ligand
A	SER288	hydrogen bond donor, steric role

---

site_id	MCSA2
Number of Residues	6
Details	M-CSA 370

Chain	Residue	Details
B	GLY170	hydrogen bond acceptor, steric role
B	TYR177	hydrogen bond donor, steric role
B	HIS188	metal ligand
B	GLU190	attractive charge-charge interaction, hydrogen bond acceptor, metal ligand, steric role
B	HIS276	metal ligand
B	SER288	hydrogen bond donor, steric role

---