5F3E

Crystal structure of human KDM4A in complex with compound 54a

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	binding site for residue ZN A 401

Chain	Residue
A	HIS188
A	GLU190
A	HIS276
A	5UO403
A	HOH514

---

site_id	AC2
Number of Residues	4
Details	binding site for residue ZN A 402

Chain	Residue
A	CYS234
A	HIS240
A	CYS306
A	CYS308

---

site_id	AC3
Number of Residues	12
Details	binding site for residue 5UO A 403

Chain	Residue
A	TYR132
A	ASP135
A	TYR177
A	PHE185
A	HIS188
A	GLU190
A	LYS206
A	TRP208
A	LYS241
A	HIS276
A	ZN401
A	HOH514

---

site_id	AC4
Number of Residues	2
Details	binding site for residue DMS A 404

Chain	Residue
A	TYR59
A	ARG98

---

site_id	AC5
Number of Residues	4
Details	binding site for residue ZN B 401

Chain	Residue
B	HIS188
B	GLU190
B	HIS276
B	5UO403

---

site_id	AC6
Number of Residues	4
Details	binding site for residue ZN B 402

Chain	Residue
B	CYS234
B	HIS240
B	CYS306
B	CYS308

---

site_id	AC7
Number of Residues	11
Details	binding site for residue 5UO B 403

Chain	Residue
B	TYR132
B	ASP135
B	TYR175
B	TYR177
B	PHE185
B	HIS188
B	GLU190
B	LYS206
B	TRP208
B	HIS276
B	ZN401

---

site_id	AC8
Number of Residues	11
Details	binding site for residue GOL B 404

Chain	Residue
B	VAL75
B	THR76
B	GLY77
B	THR126
B	PHE127
D	VAL75
D	THR76
D	GLY77
D	THR126
D	PHE127
D	HOH522

---

site_id	AC9
Number of Residues	5
Details	binding site for residue ZN C 401

Chain	Residue
C	HIS188
C	GLU190
C	HIS276
C	5UO403
C	HOH502

---

site_id	AD1
Number of Residues	4
Details	binding site for residue ZN C 402

Chain	Residue
C	CYS234
C	HIS240
C	CYS306
C	CYS308

---

site_id	AD2
Number of Residues	11
Details	binding site for residue 5UO C 403

Chain	Residue
C	TYR132
C	TYR177
C	PHE185
C	HIS188
C	GLU190
C	LYS206
C	TRP208
C	LYS241
C	HIS276
C	ZN401
C	HOH502

---

site_id	AD3
Number of Residues	11
Details	binding site for residue GOL C 404

Chain	Residue
A	VAL75
A	THR76
A	GLY77
A	THR126
A	PHE127
A	HOH566
C	VAL75
C	THR76
C	GLY77
C	THR126
C	PHE127

---

site_id	AD4
Number of Residues	2
Details	binding site for residue DMS C 405

Chain	Residue
C	ARG294
C	PHE324

---

site_id	AD5
Number of Residues	5
Details	binding site for residue ZN D 401

Chain	Residue
D	HIS188
D	GLU190
D	HIS276
D	5UO403
D	HOH507

---

site_id	AD6
Number of Residues	4
Details	binding site for residue ZN D 402

Chain	Residue
D	CYS234
D	HIS240
D	CYS306
D	CYS308

---

site_id	AD7
Number of Residues	11
Details	binding site for residue 5UO D 403

Chain	Residue
D	HIS188
D	GLU190
D	LYS206
D	TRP208
D	HIS276
D	ZN401
D	HOH507
D	TYR132
D	ASP135
D	TYR177
D	PHE185

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	168
Details	Domain: {"description":"JmjN","evidences":[{"source":"PROSITE-ProRule","id":"PRU00537","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	12
Details	Binding site: {"evidences":[{"source":"PubMed","id":"16677698","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	8
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_FI4
Number of Residues	4
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_FI5
Number of Residues	16
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_FI6
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"UniProtKB","id":"B2RXH2","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	5
Details	M-CSA 370

Chain	Residue	Details
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	5
Details	M-CSA 370

Chain	Residue	Details
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

---

site_id	MCSA3
Number of Residues	5
Details	M-CSA 370

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

---

site_id	MCSA4
Number of Residues	6
Details	M-CSA 370

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

---