5FZ9

Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment thieno(3,2-b)thiophene-5-carboxylic acid (N06263b) (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	4
Details	BINDING SITE FOR RESIDUE DMS A 1756

Chain	Residue
A	TYR488
A	VAL600
A	ASN601
A	TRP486

---

site_id	AC4
Number of Residues	7
Details	BINDING SITE FOR RESIDUE DMS A 1757

Chain	Residue
A	GLN88
A	THR97
A	TYR425
A	SER495
A	CYS497
A	NUK1768
A	HOH2111

---

site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE DMS A 1758

Chain	Residue
A	CYS634
A	LYS635
A	GLU683
A	ARG735
A	HOH2170

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MN A 1759

Chain	Residue
A	HIS499
A	GLU501
A	HIS587
A	HOH2114
A	HOH2115
A	HOH2120

---

site_id	AC7
Number of Residues	12
Details	BINDING SITE FOR RESIDUE EPE A 1760

Chain	Residue
A	TRP504
A	GLU531
A	MET534
A	LEU541
A	LEU552
A	TYR586
A	HIS617
A	LEU621
A	ARG623
A	HOH2112
A	HOH2119
A	HOH2147

---

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 1761

Chain	Residue
A	GLY426
A	ALA427
A	ASP428
A	LEU487
A	VAL489

---

site_id	AC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 1763

Chain	Residue
A	ARG612
A	ASP630
A	GLU662
A	HOH2159

---

site_id	BC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 1764

Chain	Residue
A	GLY524
A	ARG584
A	HOH2133
A	HOH2227

---

site_id	BC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 1765

Chain	Residue
A	VAL674
A	ILE675
A	HOH2089
A	HOH2184

---

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CL A 1766

Chain	Residue
A	LEU90
A	ASN91
A	LEU413
A	THR416
A	GLU419
A	HOH2044

---

site_id	BC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NUK A 1767

Chain	Residue
A	ILE659
A	GLU662
A	HOH2182
A	HOH2223
A	HOH2225
A	HOH2228

---

site_id	BC5
Number of Residues	11
Details	BINDING SITE FOR RESIDUE NUK A 1768

Chain	Residue
A	TYR425
A	TYR488
A	PHE496
A	LYS517
A	ASN591
A	DMS1757
A	HOH2091
A	HOH2108
A	HOH2109
A	HOH2229
A	HOH2230

---

site_id	BC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NUK A 1769

Chain	Residue
A	ARG53
A	GLU57
A	TYR506
A	PRO583
A	ASP606
A	LEU610

---

site_id	BC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE PO4 A 1770

Chain	Residue
A	HIS622
A	LYS694
A	HIS718
A	HOH2156

---

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

---