5FZ0

Crystal structure of the catalytic domain of human JARID1B in complex with 2,5-dichloro-N-(pyridin-3-yl)thiophene-3-carboxamide (N08137b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening)

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 1754

Chain	Residue
A	CYS692
A	CYS695
A	CYS715
A	HIS718

---

site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 1755

Chain	Residue
A	CYS706
A	CYS708
A	CYS723
A	CYS725

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE DMS A 1756

Chain	Residue
A	TYR488
A	GLU501
A	SER507
A	ASN601
A	TRP486

---

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE DMS A 1757

Chain	Residue
A	THR97
A	ARG98
A	SER495
A	PHE496
A	CYS497
A	DJ61767

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MN A 1758

Chain	Residue
A	HIS499
A	GLU501
A	HIS587
A	DJ61767
A	HOH2032
A	HOH2037

---

site_id	AC6
Number of Residues	12
Details	BINDING SITE FOR RESIDUE EPE A 1759

Chain	Residue
A	ILE500
A	TRP504
A	LEU541
A	LEU552
A	TYR586
A	HIS617
A	TYR618
A	LEU621
A	ARG623
A	HOH2035
A	HOH2045
A	HOH2092

---

site_id	AC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 1760

Chain	Residue
A	PHE83
A	GLY426
A	ASP428
A	PHE434
A	LEU487

---

site_id	AC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO A 1761

Chain	Residue
A	ARG666
A	HOH2093

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 1762

Chain	Residue
A	ARG612
A	ASP630
A	MET658
A	GLU662
A	HOH2088

---

site_id	BC1
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO A 1763

Chain	Residue
A	GLY524
A	ARG584

---

site_id	BC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 1764

Chain	Residue
A	ARG670
A	VAL674
A	ILE675
A	LEU732
A	HOH2068

---

site_id	BC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO A 1765

Chain	Residue
A	TYR425
A	TYR488
A	SER494
A	SER495
A	LYS517
A	ASN591
A	DJ61767
A	HOH2042

---

site_id	BC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CL A 1766

Chain	Residue
A	LEU90
A	ASN91
A	LEU413
A	THR416
A	GLU419

---

site_id	BC5
Number of Residues	16
Details	BINDING SITE FOR RESIDUE DJ6 A 1767

Chain	Residue
A	ARG86
A	ARG98
A	VAL99
A	TYR425
A	TYR488
A	SER495
A	PHE496
A	HIS499
A	HIS587
A	DMS1757
A	MN1758
A	EDO1765
A	HOH2032
A	HOH2037
A	HOH2040
A	HOH2042

---

site_id	BC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE PO4 A 1768

Chain	Residue
A	HIS622
A	LYS694
A	HIS718
A	HOH2054

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	41
Details	Domain: {"description":"JmjN","evidences":[{"source":"PROSITE-ProRule","id":"PRU00537","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	166
Details	Domain: {"description":"JmjC","evidences":[{"source":"PROSITE-ProRule","id":"PRU00538","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	52
Details	Zinc finger: {"description":"C5HC2","evidences":[{"source":"PubMed","id":"26741168","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27214403","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"28262558","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"UniProtKB","id":"P29375","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	3
Details	Binding site: {"evidences":[{"source":"PubMed","id":"26741168","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"27214403","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"28262558","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---