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5FZM

Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment 5-(2-fluorophenyl)-1,3-oxazole-4-carboxylic acid (N09989b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening)

Functional Information from PDB Data
site_idAC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 1754
ChainResidue
ACYS692
ACYS695
ACYS715
AHIS718

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE DMS A 1755
ChainResidue
AASN601
AP601769
ATRP486
ATYR488
ASER507
AALA599
AVAL600

site_idAC3
Number of Residues8
DetailsBINDING SITE FOR RESIDUE DMS A 1756
ChainResidue
AGLN88
AGLN96
ATHR97
ATYR425
ASER495
APHE496
ACYS497
AEDO1768

site_idAC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE DMS A 1757
ChainResidue
AILE500
ATRP504
AGLU531
AARG584
AHIS617
AARG623
AHOH2052

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MN A 1758
ChainResidue
AHIS499
AGLU501
AHIS587
AP601769
AHOH2053

site_idAC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO A 1759
ChainResidue
AASP630
ACYS699
APHE700
AMET701
ASER702
AEDO1762
AHOH2079

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO A 1760
ChainResidue
APHE83
AGLY426
AALA427
AASP428
APHE434
ALEU487
AVAL489

site_idAC8
Number of Residues3
DetailsBINDING SITE FOR RESIDUE EDO A 1761
ChainResidue
AARG666
ATHR737
AHOH2107

site_idAC9
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 1762
ChainResidue
AASP630
AMET658
AGLU662
ALEU665
AEDO1759

site_idBC1
Number of Residues2
DetailsBINDING SITE FOR RESIDUE EDO A 1763
ChainResidue
APRO30
AVAL568

site_idBC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 1764
ChainResidue
AASP688
AGLU689
AARG690
AGLN691
AGLY711
ALEU713

site_idBC3
Number of Residues3
DetailsBINDING SITE FOR RESIDUE EDO A 1765
ChainResidue
AGLY524
ATYR525
AHOH2109

site_idBC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 1766
ChainResidue
AARG670
AVAL674
AILE675
ALEU732
AHOH2041
AHOH2086

site_idBC5
Number of Residues8
DetailsBINDING SITE FOR RESIDUE EDO A 1767
ChainResidue
ATYR425
ATYR488
AVAL489
AGLY490
ASER494
ASER495
AASN591
AHOH2060

site_idBC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 1768
ChainResidue
AARG98
ACYS497
AHIS499
ADMS1756
AP601769

site_idBC7
Number of Residues12
DetailsBINDING SITE FOR RESIDUE P60 A 1769
ChainResidue
AARG98
AVAL99
ATYR488
APHE496
AHIS499
AGLU501
AHIS587
ADMS1755
AMN1758
AEDO1768
AHOH2055
AHOH2110

site_idBC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CL A 1770
ChainResidue
AGLU419
ALEU90
AASN91
ALEU413
ATHR416

site_idBC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE PO4 A 1771
ChainResidue
AHIS622
ALYS694
AHIS718
AHOH2074

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues52
DetailsZN_FING: C5HC2 => ECO:0000269|PubMed:26741168, ECO:0000269|PubMed:27214403, ECO:0000269|PubMed:28262558
ChainResidueDetails
ACYS692-MET744

site_idSWS_FT_FI2
Number of Residues4
DetailsBINDING: BINDING => ECO:0000250|UniProtKB:P29375
ChainResidueDetails
ATYR425
ASER507
AASN509
ALYS517

site_idSWS_FT_FI3
Number of Residues3
DetailsBINDING: BINDING => ECO:0000305|PubMed:26741168, ECO:0000305|PubMed:27214403, ECO:0000305|PubMed:28262558
ChainResidueDetails
AHIS499
AGLU501
AHIS587

site_idSWS_FT_FI4
Number of Residues2
DetailsCROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2) => ECO:0007744|PubMed:25755297, ECO:0007744|PubMed:28112733
ChainResidueDetails
ALYS769

224004

PDB entries from 2024-08-21

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