eF-site ID 6h4o-D PDB Code 6h4o Chain D click to enlarge Title Crystal structure of human KDM4A in complex with compound 18a Classification OXIDOREDUCTASE Compound Lysine-specific demethylase 4A Source (KDM4A_HUMAN) Sequence D:  ESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAG LAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFT QYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWK NLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEGV NTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSV PPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLK KYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNF ATRRWIEYGKQAVLCSCMVKISMDVFVRKFQPERYKLWKA GKDNTVIDHTLPTPEAAEFL Description (1)  Lysine-specific demethylase 4A (E.C.1.14.11.-) Functional site 1) chain D residue 75 type ligand sequence V description binding site for residue GOL B 404 source : AC9 2) chain D residue 76 type ligand sequence T description binding site for residue GOL B 404 source : AC9 3) chain D residue 77 type ligand sequence G description binding site for residue GOL B 404 source : AC9 4) chain D residue 126 type ligand sequence T description binding site for residue GOL B 404 source : AC9 5) chain D residue 127 type ligand sequence F description binding site for residue GOL B 404 source : AC9 6) chain D residue 188 type ligand sequence H description binding site for residue ZN D 401 source : AD7 7) chain D residue 190 type ligand sequence E description binding site for residue ZN D 401 source : AD7 8) chain D residue 276 type ligand sequence H description binding site for residue ZN D 401 source : AD7 9) chain D residue 234 type ligand sequence C description binding site for residue ZN D 402 source : AD8 10) chain D residue 240 type ligand sequence H description binding site for residue ZN D 402 source : AD8 11) chain D residue 306 type ligand sequence C description binding site for residue ZN D 402 source : AD8 12) chain D residue 308 type ligand sequence C description binding site for residue ZN D 402 source : AD8 13) chain D residue 132 type ligand sequence Y description binding site for residue FQH D 403 source : AD9 14) chain D residue 135 type ligand sequence D description binding site for residue FQH D 403 source : AD9 15) chain D residue 177 type ligand sequence Y description binding site for residue FQH D 403 source : AD9 16) chain D residue 185 type ligand sequence F description binding site for residue FQH D 403 source : AD9 17) chain D residue 188 type ligand sequence H description binding site for residue FQH D 403 source : AD9 18) chain D residue 190 type ligand sequence E description binding site for residue FQH D 403 source : AD9 19) chain D residue 206 type ligand sequence K description binding site for residue FQH D 403 source : AD9 20) chain D residue 208 type ligand sequence W description binding site for residue FQH D 403 source : AD9 21) chain D residue 276 type ligand sequence H description binding site for residue FQH D 403 source : AD9 22) chain D residue 193 type ligand sequence D description binding site for residue DMS D 404 source : AE1 23) chain D residue 217 type ligand sequence K description binding site for residue DMS D 404 source : AE1 24) chain D residue 273 type ligand sequence Y description binding site for residue DMS D 404 source : AE1 25) chain D residue 299 type ligand sequence Y description binding site for residue DMS D 404 source : AE1 26) chain D residue 302 type ligand sequence Q description binding site for residue DMS D 404 source : AE1 27) chain D residue 343 type ligand sequence H description binding site for residue DMS D 404 source : AE1 28) chain D residue 132 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence Y description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 29) chain D residue 135 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence D description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 30) chain D residue 170 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence G description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 31) chain D residue 175 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence Y description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 32) chain D residue 177 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence Y description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 33) chain D residue 185 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence F description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 34) chain D residue 188 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence H description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 35) chain D residue 190-191 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence ED description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 36) chain D residue 198 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence N description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 37) chain D residue 206 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence K description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 38) chain D residue 208 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence W description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 39) chain D residue 241 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence K description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 40) chain D residue 276 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence H description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 41) chain D residue 280 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence N description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 42) chain D residue 313 type binding ligand FQH: 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one sequence V description 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one binding site source pdb_hetatom : FQH_6h4o_D_403 43) chain D residue 193 type binding ligand DMS: DIMETHYL SULFOXIDE sequence D description DIMETHYL SULFOXIDE binding site source pdb_hetatom : DMS_6h4o_D_404 44) chain D residue 217 type binding ligand DMS: DIMETHYL SULFOXIDE sequence K description DIMETHYL SULFOXIDE binding site source pdb_hetatom : DMS_6h4o_D_404 45) chain D residue 273 type binding ligand DMS: DIMETHYL SULFOXIDE sequence Y description DIMETHYL SULFOXIDE binding site source pdb_hetatom : DMS_6h4o_D_404 46) chain D residue 299 type binding ligand DMS: DIMETHYL SULFOXIDE sequence Y description DIMETHYL SULFOXIDE binding site source pdb_hetatom : DMS_6h4o_D_404 47) chain D residue 302-304 type binding ligand DMS: DIMETHYL SULFOXIDE sequence QAV description DIMETHYL SULFOXIDE binding site source pdb_hetatom : DMS_6h4o_D_404 48) chain D residue 341 type binding ligand DMS: DIMETHYL SULFOXIDE sequence I description DIMETHYL SULFOXIDE binding site source pdb_hetatom : DMS_6h4o_D_404 49) chain D residue 343 type binding ligand DMS: DIMETHYL SULFOXIDE sequence H description DIMETHYL SULFOXIDE binding site source pdb_hetatom : DMS_6h4o_D_404

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