eF-site ID 5a2s-AB PDB Code 5a2s Chain A, B click to enlarge Title Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors Classification HYDROLASE Compound HISTONE DEACETYLASE 4 Source Homo sapiens (Human) (HDAC4_HUMAN) Sequence A:  TTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQET GLRGKCECIRGRKATLEELQTVHSEAHTLLYGTNPANRQK LDSKKLLGSLASVFVRLPCGGVGVDSDTIWNEVHSAGAAR LAVGCVVELVFKVATGELKNGFAVVRPPGHHAEESTPMGF CYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFY SDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNM AFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSG FDAVEGHPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLAL EGGHDLTAICDASEACVSALLGNELDPLPEKVLQQRPNAN AVRSMEKVMEIHSKYWRCLQ B:  TTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQET GLRGKCECIRGRKATLEELQTVHSEAHTLLYGTNPANRQK LDSKKLLGSLASVFVRLPCGGVGVDSDTIWNEVHSAGAAR LAVGCVVELVFKVATGELKNGFAVVRPPGHHAEESTPMGF CYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFY SDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNM AFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSG FDAVEGHPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLAL EGGHDLTAICDASEACVSALLGNELDPLPEKVLQQRPNAN AVRSMEKVMEIHSKYWRCLQ Description Functional site 1) chain A residue 677 type sequence E description BINDING SITE FOR RESIDUE OTF A 1 source : AC1 2) chain A residue 681 type sequence R description BINDING SITE FOR RESIDUE OTF A 1 source : AC1 3) chain A residue 696 type sequence G description BINDING SITE FOR RESIDUE OTF A 1 source : AC1 4) chain A residue 802 type sequence H description BINDING SITE FOR RESIDUE OTF A 1 source : AC1 5) chain A residue 803 type sequence H description BINDING SITE FOR RESIDUE OTF A 1 source : AC1 6) chain A residue 811 type sequence G description BINDING SITE FOR RESIDUE OTF A 1 source : AC1 7) chain A residue 812 type sequence F description BINDING SITE FOR RESIDUE OTF A 1 source : AC1 8) chain A residue 840 type sequence D description BINDING SITE FOR RESIDUE OTF A 1 source : AC1 9) chain A residue 842 type sequence H description BINDING SITE FOR RESIDUE OTF A 1 source : AC1 10) chain A residue 871 type sequence F description BINDING SITE FOR RESIDUE OTF A 1 source : AC1 11) chain A residue 934 type sequence D description BINDING SITE FOR RESIDUE OTF A 1 source : AC1 12) chain A residue 975 type sequence G description BINDING SITE FOR RESIDUE OTF A 1 source : AC1 13) chain A residue 840 type sequence D description BINDING SITE FOR RESIDUE ZN A 2 source : AC2 14) chain A residue 842 type sequence H description BINDING SITE FOR RESIDUE ZN A 2 source : AC2 15) chain A residue 934 type sequence D description BINDING SITE FOR RESIDUE ZN A 2 source : AC2 16) chain A residue 667 type sequence C description BINDING SITE FOR RESIDUE ZN A 3 source : AC3 17) chain A residue 669 type sequence C description BINDING SITE FOR RESIDUE ZN A 3 source : AC3 18) chain A residue 675 type sequence H description BINDING SITE FOR RESIDUE ZN A 3 source : AC3 19) chain A residue 751 type sequence C description BINDING SITE FOR RESIDUE ZN A 3 source : AC3 20) chain A residue 838 type sequence D description BINDING SITE FOR RESIDUE NA A 4 source : AC4 21) chain A residue 840 type sequence D description BINDING SITE FOR RESIDUE NA A 4 source : AC4 22) chain A residue 842 type sequence H description BINDING SITE FOR RESIDUE NA A 4 source : AC4 23) chain A residue 861 type sequence S description BINDING SITE FOR RESIDUE NA A 4 source : AC4 24) chain A residue 862 type sequence L description BINDING SITE FOR RESIDUE NA A 4 source : AC4 25) chain B residue 802 type sequence H description BINDING SITE FOR RESIDUE OTF B 1 source : AC5 26) chain B residue 803 type sequence H description BINDING SITE FOR RESIDUE OTF B 1 source : AC5 27) chain B residue 812 type sequence F description BINDING SITE FOR RESIDUE OTF B 1 source : AC5 28) chain B residue 840 type sequence D description BINDING SITE FOR RESIDUE OTF B 1 source : AC5 29) chain B residue 842 type sequence H description BINDING SITE FOR RESIDUE OTF B 1 source : AC5 30) chain B residue 871 type sequence F description BINDING SITE FOR RESIDUE OTF B 1 source : AC5 31) chain B residue 934 type sequence D description BINDING SITE FOR RESIDUE OTF B 1 source : AC5 32) chain B residue 975 type sequence G description BINDING SITE FOR RESIDUE OTF B 1 source : AC5 33) chain B residue 840 type sequence D description BINDING SITE FOR RESIDUE ZN B 2 source : AC6 34) chain B residue 842 type sequence H description BINDING SITE FOR RESIDUE ZN B 2 source : AC6 35) chain B residue 934 type sequence D description BINDING SITE FOR RESIDUE ZN B 2 source : AC6 36) chain B residue 667 type sequence C description BINDING SITE FOR RESIDUE ZN B 3 source : AC7 37) chain B residue 669 type sequence C description BINDING SITE FOR RESIDUE ZN B 3 source : AC7 38) chain B residue 675 type sequence H description BINDING SITE FOR RESIDUE ZN B 3 source : AC7 39) chain B residue 751 type sequence C description BINDING SITE FOR RESIDUE ZN B 3 source : AC7 40) chain B residue 838 type sequence D description BINDING SITE FOR RESIDUE NA B 4 source : AC8 41) chain B residue 840 type sequence D description BINDING SITE FOR RESIDUE NA B 4 source : AC8 42) chain B residue 842 type sequence H description BINDING SITE FOR RESIDUE NA B 4 source : AC8 43) chain B residue 861 type sequence S description BINDING SITE FOR RESIDUE NA B 4 source : AC8 44) chain B residue 862 type sequence L description BINDING SITE FOR RESIDUE NA B 4 source : AC8 45) chain A residue 667 type BINDING sequence C description BINDING => ECO:0000250 source Swiss-Prot : SWS_FT_FI2 46) chain A residue 669 type BINDING sequence C description BINDING => ECO:0000250 source Swiss-Prot : SWS_FT_FI2 47) chain A residue 675 type BINDING sequence H description BINDING => ECO:0000250 source Swiss-Prot : SWS_FT_FI2 48) chain A residue 751 type BINDING sequence C description BINDING => ECO:0000250 source Swiss-Prot : SWS_FT_FI2 49) chain B residue 667 type BINDING sequence C description BINDING => ECO:0000250 source Swiss-Prot : SWS_FT_FI2 50) chain B residue 669 type BINDING sequence C description BINDING => ECO:0000250 source Swiss-Prot : SWS_FT_FI2 51) chain B residue 675 type BINDING sequence H description BINDING => ECO:0000250 source Swiss-Prot : SWS_FT_FI2 52) chain B residue 751 type BINDING sequence C description BINDING => ECO:0000250 source Swiss-Prot : SWS_FT_FI2 53) chain A residue 803 type ACT_SITE sequence H description ACT_SITE => ECO:0000250 source Swiss-Prot : SWS_FT_FI1 54) chain B residue 803 type ACT_SITE sequence H description ACT_SITE => ECO:0000250 source Swiss-Prot : SWS_FT_FI1

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