5FZK

Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment N,3-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-5- carboxamide (N10051a) (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	7
Details	BINDING SITE FOR RESIDUE CL A 1755

Chain	Residue
A	GLU419
A	HOH2048
A	LEU90
A	ASN91
A	LEU413
A	VAL414
A	THR416

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MN A 1756

Chain	Residue
A	HIS499
A	GLU501
A	HIS587
A	NRW1766
A	HOH2059
A	HOH2127

---

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

Chain	Residue
A	ASP630
A	CYS699
A	PHE700
A	MET701
A	SER702
A	HOH2174

---

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

Chain	Residue
A	GLY426
A	ALA427
A	ASP428
A	PHE434
A	LEU487
A	VAL489

---

site_id	AC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 1759

Chain	Residue
A	ARG666
A	TYR734
A	THR737
A	HOH2223
A	HOH2230

---

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

Chain	Residue
A	ARG612
A	ASP630
A	MET658
A	GLU662
A	LEU665

---

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

Chain	Residue
A	PRO30
A	VAL568

---

site_id	AC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO A 1762

Chain	Residue
A	ASP688
A	GLU689
A	ARG690
A	GLN691
A	VAL693
A	GLY711
A	LEU713

---

site_id	BC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 1763

Chain	Residue
A	GLY524
A	TYR525
A	ARG584
A	HOH2231

---

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

Chain	Residue
A	ARG670
A	VAL674
A	ILE675
A	HOH2093
A	HOH2191

---

site_id	BC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO A 1765

Chain	Residue
A	HIS564
A	GLU565

---

site_id	BC4
Number of Residues	14
Details	BINDING SITE FOR RESIDUE NRW A 1766

Chain	Residue
A	GLN88
A	GLN96
A	ARG98
A	TYR425
A	TYR488
A	PHE496
A	CYS497
A	HIS499
A	TRP519
A	HIS587
A	MN1756
A	HOH2056
A	HOH2059
A	HOH2131

---

site_id	BC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE PO4 A 1767

Chain	Residue
A	HIS622
A	LYS694
A	HIS718
A	HOH2163
A	HOH2166
A	HOH2232

---

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

Chain	Residue
A	TYR488
A	ALA599
A	VAL600
A	ASN601

---

site_id	BC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE DMS A 1769

Chain	Residue
A	ILE500
A	TRP504
A	TYR618
A	LEU621
A	HOH2114
A	HOH2126
A	HOH2144
A	HOH2167

---

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	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_FI3
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"UniProtKB","id":"P29375","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
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

---