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5A7P

Crystal structure of human JMJD2A in complex with compound 36

Functional Information from PDB Data
site_idAC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1354
ChainResidue
APHE227
APRO228
AGLY229
ASER230
AHOH2129
AHOH2185
BLYS105

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 B 1354
ChainResidue
BPRO228
BGLY229
BSER230
ALYS105
BPHE227

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MN A 1355
ChainResidue
AHIS188
AGLU190
AHIS276
A6Z11361
AHOH2103

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MN B 1355
ChainResidue
BHIS188
BGLU190
BHIS276
B6Z11361
BHOH2102

site_idAC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 1356
ChainResidue
ACYS234
AHIS240
ACYS306
ACYS308

site_idAC6
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN B 1356
ChainResidue
BCYS234
BHIS240
BCYS306
BCYS308

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 1357
ChainResidue
ALYS224
AGLU235
AALA236
APHE237
ALEU238
AEDO1358

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 1358
ChainResidue
AHIS188
ATHR189
ALEU238
AARG239
ATYR275
AEDO1357

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 1359
ChainResidue
ATHR76
ALEU81
APHE82
ATHR83
APHE227
AHOH2037

site_idBC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO B 1357
ChainResidue
BTHR76
BLEU81
BPHE82
BTHR83
BPHE227
BHOH2045

site_idBC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO B 1358
ChainResidue
BGLU235
BALA236
BPHE237
BLEU238
BHOH2120

site_idBC3
Number of Residues1
DetailsBINDING SITE FOR RESIDUE EDO B 1359
ChainResidue
BGLY225

site_idBC4
Number of Residues8
DetailsBINDING SITE FOR RESIDUE EDO A 1360
ChainResidue
ATYR253
AGLY254
AHOH2123
AHOH2140
AHOH2187
BTHR16
BLYS259
BVAL260

site_idBC5
Number of Residues3
DetailsBINDING SITE FOR RESIDUE EDO B 1360
ChainResidue
AARG98
BLYS99
BASN102

site_idBC6
Number of Residues15
DetailsBINDING SITE FOR RESIDUE 6Z1 A 1361
ChainResidue
AASN86
ATYR132
APHE185
AHIS188
AGLU190
ALYS206
ATRP208
ALYS241
AHIS276
AMN1355
ADMS1362
AHOH2071
AHOH2103
AHOH2110
AHOH2136

site_idBC7
Number of Residues15
DetailsBINDING SITE FOR RESIDUE 6Z1 B 1361
ChainResidue
BHOH2107
BHOH2162
BASN86
BTYR132
BPHE185
BHIS188
BGLU190
BLYS206
BTRP208
BLYS241
BHIS276
BMN1355
BDMS1362
BHOH2085
BHOH2102

site_idBC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE DMS A 1362
ChainResidue
AGLY170
ATYR177
ASER288
ATHR289
A6Z11361
AHOH2110

site_idBC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE DMS B 1362
ChainResidue
BGLY170
BTYR177
BSER288
BTHR289
BASN290
B6Z11361

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues6
DetailsBINDING: BINDING => ECO:0000269|PubMed:16677698
ChainResidueDetails
ATYR132
AASN198
ALYS206
BTYR132
BASN198
BLYS206

site_idSWS_FT_FI2
Number of Residues4
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00538, ECO:0000269|PubMed:16677698, ECO:0000305|PubMed:26741168
ChainResidueDetails
AHIS188
AHIS276
BHIS188
BHIS276

site_idSWS_FT_FI3
Number of Residues2
DetailsBINDING: BINDING => ECO:0000269|PubMed:16677698, ECO:0000305|PubMed:26741168
ChainResidueDetails
AGLU190
BGLU190

site_idSWS_FT_FI4
Number of Residues8
DetailsBINDING: BINDING => ECO:0007744|PDB:5F2W, ECO:0007744|PDB:5F32, ECO:0007744|PDB:5F37, ECO:0007744|PDB:5F39, ECO:0007744|PDB:5F3E, ECO:0007744|PDB:5F3G, ECO:0007744|PDB:5F5I
ChainResidueDetails
ACYS234
AHIS240
ACYS306
ACYS308
BCYS234
BHIS240
BCYS306
BCYS308

site_idSWS_FT_FI5
Number of Residues2
DetailsBINDING: BINDING => ECO:0000250|UniProtKB:B2RXH2
ChainResidueDetails
ALYS241
BLYS241

site_idSWS_FT_FI6
Number of Residues2
DetailsMOD_RES: N-acetylalanine => ECO:0007744|PubMed:19413330
ChainResidueDetails
AALA2
BALA2

Catalytic Information from CSA
site_idMCSA1
Number of Residues6
DetailsM-CSA 370
ChainResidueDetails
AGLY170hydrogen bond acceptor, steric role
ATYR177hydrogen bond donor, steric role
AHIS188metal ligand
AGLU190attractive charge-charge interaction, hydrogen bond acceptor, metal ligand, steric role
AHIS276metal ligand
ASER288hydrogen bond donor, steric role

site_idMCSA2
Number of Residues6
DetailsM-CSA 370
ChainResidueDetails
BGLY170hydrogen bond acceptor, steric role
BTYR177hydrogen bond donor, steric role
BHIS188metal ligand
BGLU190attractive charge-charge interaction, hydrogen bond acceptor, metal ligand, steric role
BHIS276metal ligand
BSER288hydrogen bond donor, steric role

217705

数据于2024-03-27公开中

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