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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_idAC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 1754
ChainResidue
ACYS692
ACYS695
ACYS715
AHIS718

site_idAC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 1755
ChainResidue
ACYS706
ACYS708
ACYS723
ACYS725

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE DMS A 1756
ChainResidue
ATYR488
AVAL600
AASN601
ATRP486

site_idAC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE DMS A 1757
ChainResidue
AGLN88
ATHR97
ATYR425
ASER495
ACYS497
ANUK1768
AHOH2111

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE DMS A 1758
ChainResidue
ACYS634
ALYS635
AGLU683
AARG735
AHOH2170

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MN A 1759
ChainResidue
AHIS499
AGLU501
AHIS587
AHOH2114
AHOH2115
AHOH2120

site_idAC7
Number of Residues12
DetailsBINDING SITE FOR RESIDUE EPE A 1760
ChainResidue
ATRP504
AGLU531
AMET534
ALEU541
ALEU552
ATYR586
AHIS617
ALEU621
AARG623
AHOH2112
AHOH2119
AHOH2147

site_idAC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO A 1761
ChainResidue
AGLY426
AALA427
AASP428
ALEU487
AVAL489

site_idAC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 1763
ChainResidue
AARG612
AASP630
AGLU662
AHOH2159

site_idBC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 1764
ChainResidue
AGLY524
AARG584
AHOH2133
AHOH2227

site_idBC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 1765
ChainResidue
AVAL674
AILE675
AHOH2089
AHOH2184

site_idBC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CL A 1766
ChainResidue
ALEU90
AASN91
ALEU413
ATHR416
AGLU419
AHOH2044

site_idBC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE NUK A 1767
ChainResidue
AILE659
AGLU662
AHOH2182
AHOH2223
AHOH2225
AHOH2228

site_idBC5
Number of Residues11
DetailsBINDING SITE FOR RESIDUE NUK A 1768
ChainResidue
ATYR425
ATYR488
APHE496
ALYS517
AASN591
ADMS1757
AHOH2091
AHOH2108
AHOH2109
AHOH2229
AHOH2230

site_idBC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE NUK A 1769
ChainResidue
AARG53
AGLU57
ATYR506
APRO583
AASP606
ALEU610

site_idBC7
Number of Residues4
DetailsBINDING SITE FOR RESIDUE PO4 A 1770
ChainResidue
AHIS622
ALYS694
AHIS718
AHOH2156

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

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PDB entries from 2024-07-17

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