eF-site ID 4pjt-ABCD PDB Code 4pjt Chain A, B, C, D click to enlarge Title Structure of PARP1 catalytic domain bound to inhibitor BMN 673 Classification TRANSFERASE/TRANSFERASE INHIBITOR Compound Poly [ADP-ribose] polymerase 1 Source Homo sapiens (Human) (PARP1_HUMAN) Sequence A:  KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKL SKRQIQAAYSILSEVQQAVSQDSQILDLSNRFYTLIPHDF KPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGSKDPIDV NYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLE VIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGI LSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQ GDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLG KTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVY DIAQVNLKYLLKLKFNFK B:  KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKL SKRQIQAAYSILSEVQQAVSDSQILDLSNRFYTLIPHDPL LNNADSVQAKVEMLDNLLDIEVAYSLLRGSKDPIDVNYEK LKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDI FKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQG LRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPI GLILLGEVALGNMYELKHASSKLPKGKHSVKGLGKTTPDP SANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVN LKYLLKLKFNFK C:  KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKL SKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIP HDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGG SSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHAT THNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGS RTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKS ANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKG KHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSL LYNEYIVYDIAQVNLKYLLKLKFNFK D:  SKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLS KRQIQAAYSILSEVQQAVSLDLSNRFYTLIPHDPPLLNNA DSVQAKVEMLDNLLDIEVAYSLLRDPIDVNYEKLKTDIKV VDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREG ECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPE APVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGE VALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANIS LDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLL KLKFNF Description Functional site 1) chain A residue 903 type sequence K description binding site for residue SO4 A 1101 source : AC1 2) chain A residue 984 type sequence L description binding site for residue SO4 A 1101 source : AC1 3) chain A residue 985 type sequence L description binding site for residue SO4 A 1101 source : AC1 4) chain A residue 986 type sequence Y description binding site for residue SO4 A 1101 source : AC1 5) chain A residue 858 type sequence R description binding site for residue SO4 A 1102 source : AC2 6) chain A residue 929 type sequence M description binding site for residue SO4 A 1102 source : AC2 7) chain A residue 949 type sequence K description binding site for residue SO4 A 1102 source : AC2 8) chain A residue 841 type sequence R description binding site for residue SO4 A 1103 source : AC3 9) chain A residue 843 type sequence G description binding site for residue SO4 A 1103 source : AC3 10) chain A residue 845 type sequence C description binding site for residue SO4 A 1103 source : AC3 11) chain A residue 846 type sequence Q description binding site for residue SO4 A 1103 source : AC3 12) chain B residue 843 type sequence G description binding site for residue SO4 A 1103 source : AC3 13) chain B residue 844 type sequence E description binding site for residue SO4 A 1103 source : AC3 14) chain B residue 845 type sequence C description binding site for residue SO4 A 1103 source : AC3 15) chain B residue 846 type sequence Q description binding site for residue SO4 A 1103 source : AC3 16) chain A residue 808 type sequence S description binding site for residue SO4 A 1104 source : AC4 17) chain A residue 809 type sequence E description binding site for residue SO4 A 1104 source : AC4 18) chain A residue 810 type sequence E description binding site for residue SO4 A 1104 source : AC4 19) chain C residue 937 type sequence H description binding site for residue SO4 A 1104 source : AC4 20) chain A residue 759 type sequence Q description binding site for residue 2YQ A 1105 source : AC5 21) chain A residue 763 type sequence E description binding site for residue 2YQ A 1105 source : AC5 22) chain A residue 862 type sequence H description binding site for residue 2YQ A 1105 source : AC5 23) chain A residue 863 type sequence G description binding site for residue 2YQ A 1105 source : AC5 24) chain A residue 888 type sequence G description binding site for residue 2YQ A 1105 source : AC5 25) chain A residue 889 type sequence Y description binding site for residue 2YQ A 1105 source : AC5 26) chain A residue 896 type sequence Y description binding site for residue 2YQ A 1105 source : AC5 27) chain A residue 897 type sequence F description binding site for residue 2YQ A 1105 source : AC5 28) chain A residue 898 type sequence A description binding site for residue 2YQ A 1105 source : AC5 29) chain A residue 903 type sequence K description binding site for residue 2YQ A 1105 source : AC5 30) chain A residue 904 type sequence S description binding site for residue 2YQ A 1105 source : AC5 31) chain A residue 907 type sequence Y description binding site for residue 2YQ A 1105 source : AC5 32) chain A residue 988 type sequence E description binding site for residue 2YQ A 1105 source : AC5 33) chain A residue 933 type sequence K description binding site for residue GOL A 1106 source : AC6 34) chain A residue 934 type sequence H description binding site for residue GOL A 1106 source : AC6 35) chain A residue 935 type sequence A description binding site for residue GOL A 1106 source : AC6 36) chain A residue 936 type sequence S description binding site for residue GOL A 1106 source : AC6 37) chain A residue 944 type sequence G description binding site for residue GOL A 1107 source : AC7 38) chain A residue 946 type sequence H description binding site for residue GOL A 1107 source : AC7 39) chain D residue 850 type sequence P description binding site for residue GOL A 1107 source : AC7 40) chain D residue 854 type sequence L description binding site for residue GOL A 1107 source : AC7 41) chain D residue 946 type sequence H description binding site for residue GOL A 1107 source : AC7 42) chain B residue 903 type sequence K description binding site for residue SO4 B 1101 source : AC8 43) chain B residue 984 type sequence L description binding site for residue SO4 B 1101 source : AC8 44) chain B residue 985 type sequence L description binding site for residue SO4 B 1101 source : AC8 45) chain B residue 986 type sequence Y description binding site for residue SO4 B 1101 source : AC8 46) chain A residue 846 type sequence Q description binding site for residue SO4 B 1102 source : AC9 47) chain A residue 849 type sequence K description binding site for residue SO4 B 1102 source : AC9 48) chain B residue 838 type sequence K description binding site for residue SO4 B 1102 source : AC9 49) chain B residue 965 type sequence D description binding site for residue SO4 B 1102 source : AC9 50) chain B residue 1000 type sequence K description binding site for residue SO4 B 1102 source : AC9 51) chain B residue 858 type sequence R description binding site for residue SO4 B 1103 source : AD1 52) chain B residue 929 type sequence M description binding site for residue SO4 B 1103 source : AD1 53) chain B residue 949 type sequence K description binding site for residue SO4 B 1103 source : AD1 54) chain B residue 943 type sequence K description binding site for residue SO4 B 1104 source : AD2 55) chain B residue 944 type sequence G description binding site for residue SO4 B 1104 source : AD2 56) chain B residue 946 type sequence H description binding site for residue SO4 B 1104 source : AD2 57) chain C residue 946 type sequence H description binding site for residue SO4 B 1104 source : AD2 58) chain B residue 862 type sequence H description binding site for residue 2YQ B 1105 source : AD3 59) chain B residue 863 type sequence G description binding site for residue 2YQ B 1105 source : AD3 60) chain B residue 888 type sequence G description binding site for residue 2YQ B 1105 source : AD3 61) chain B residue 889 type sequence Y description binding site for residue 2YQ B 1105 source : AD3 62) chain B residue 896 type sequence Y description binding site for residue 2YQ B 1105 source : AD3 63) chain B residue 897 type sequence F description binding site for residue 2YQ B 1105 source : AD3 64) chain B residue 898 type sequence A description binding site for residue 2YQ B 1105 source : AD3 65) chain B residue 903 type sequence K description binding site for residue 2YQ B 1105 source : AD3 66) chain B residue 904 type sequence S description binding site for residue 2YQ B 1105 source : AD3 67) chain B residue 907 type sequence Y description binding site for residue 2YQ B 1105 source : AD3 68) chain B residue 988 type sequence E description binding site for residue 2YQ B 1105 source : AD3 69) chain B residue 945 type sequence K description binding site for residue SO4 B 1106 source : AD4 70) chain B residue 946 type sequence H description binding site for residue SO4 B 1106 source : AD4 71) chain B residue 996 type sequence Q description binding site for residue SO4 B 1106 source : AD4 72) chain C residue 903 type sequence K description binding site for residue SO4 C 1101 source : AD5 73) chain C residue 985 type sequence L description binding site for residue SO4 C 1101 source : AD5 74) chain C residue 986 type sequence Y description binding site for residue SO4 C 1101 source : AD5 75) chain C residue 838 type sequence K description binding site for residue SO4 C 1102 source : AD6 76) chain C residue 1000 type sequence K description binding site for residue SO4 C 1102 source : AD6 77) chain D residue 846 type sequence Q description binding site for residue SO4 C 1102 source : AD6 78) chain D residue 849 type sequence K description binding site for residue SO4 C 1102 source : AD6 79) chain C residue 702 type sequence S description binding site for residue SO4 C 1103 source : AD7 80) chain C residue 703 type sequence K description binding site for residue SO4 C 1103 source : AD7 81) chain C residue 704 type sequence R description binding site for residue SO4 C 1103 source : AD7 82) chain C residue 759 type sequence Q description binding site for residue 2YQ C 1104 source : AD8 83) chain C residue 862 type sequence H description binding site for residue 2YQ C 1104 source : AD8 84) chain C residue 863 type sequence G description binding site for residue 2YQ C 1104 source : AD8 85) chain C residue 888 type sequence G description binding site for residue 2YQ C 1104 source : AD8 86) chain C residue 889 type sequence Y description binding site for residue 2YQ C 1104 source : AD8 87) chain C residue 896 type sequence Y description binding site for residue 2YQ C 1104 source : AD8 88) chain C residue 897 type sequence F description binding site for residue 2YQ C 1104 source : AD8 89) chain C residue 898 type sequence A description binding site for residue 2YQ C 1104 source : AD8 90) chain C residue 903 type sequence K description binding site for residue 2YQ C 1104 source : AD8 91) chain C residue 904 type sequence S description binding site for residue 2YQ C 1104 source : AD8 92) chain C residue 907 type sequence Y description binding site for residue 2YQ C 1104 source : AD8 93) chain C residue 988 type sequence E description binding site for residue 2YQ C 1104 source : AD8 94) chain C residue 888 type sequence G description binding site for residue GOL C 1105 source : AD9 95) chain C residue 889 type sequence Y description binding site for residue GOL C 1105 source : AD9 96) chain C residue 890 type sequence M description binding site for residue GOL C 1105 source : AD9 97) chain C residue 896 type sequence Y description binding site for residue GOL C 1105 source : AD9 98) chain C residue 988 type sequence E description binding site for residue GOL C 1105 source : AD9 99) chain C residue 843 type sequence G description binding site for residue SO4 D 1101 source : AE1 100) chain C residue 845 type sequence C description binding site for residue SO4 D 1101 source : AE1 101) chain C residue 846 type sequence Q description binding site for residue SO4 D 1101 source : AE1 102) chain D residue 842 type sequence E description binding site for residue SO4 D 1101 source : AE1 103) chain D residue 843 type sequence G description binding site for residue SO4 D 1101 source : AE1 104) chain D residue 844 type sequence E description binding site for residue SO4 D 1101 source : AE1 105) chain D residue 845 type sequence C description binding site for residue SO4 D 1101 source : AE1 106) chain D residue 846 type sequence Q description binding site for residue SO4 D 1101 source : AE1 107) chain D residue 903 type sequence K description binding site for residue SO4 D 1102 source : AE2 108) chain D residue 984 type sequence L description binding site for residue SO4 D 1102 source : AE2 109) chain D residue 985 type sequence L description binding site for residue SO4 D 1102 source : AE2 110) chain D residue 986 type sequence Y description binding site for residue SO4 D 1102 source : AE2 111) chain D residue 858 type sequence R description binding site for residue SO4 D 1103 source : AE3 112) chain D residue 929 type sequence M description binding site for residue SO4 D 1103 source : AE3 113) chain D residue 949 type sequence K description binding site for residue SO4 D 1103 source : AE3 114) chain D residue 759 type sequence Q description binding site for residue 2YQ D 1104 source : AE4 115) chain D residue 763 type sequence E description binding site for residue 2YQ D 1104 source : AE4 116) chain D residue 862 type sequence H description binding site for residue 2YQ D 1104 source : AE4 117) chain D residue 863 type sequence G description binding site for residue 2YQ D 1104 source : AE4 118) chain D residue 888 type sequence G description binding site for residue 2YQ D 1104 source : AE4 119) chain D residue 889 type sequence Y description binding site for residue 2YQ D 1104 source : AE4 120) chain D residue 896 type sequence Y description binding site for residue 2YQ D 1104 source : AE4 121) chain D residue 897 type sequence F description binding site for residue 2YQ D 1104 source : AE4 122) chain D residue 898 type sequence A description binding site for residue 2YQ D 1104 source : AE4 123) chain D residue 903 type sequence K description binding site for residue 2YQ D 1104 source : AE4 124) chain D residue 904 type sequence S description binding site for residue 2YQ D 1104 source : AE4 125) chain D residue 907 type sequence Y description binding site for residue 2YQ D 1104 source : AE4 126) chain D residue 988 type sequence E description binding site for residue 2YQ D 1104 source : AE4 127) chain A residue 988 type ACT_SITE sequence E description For poly [ADP-ribose] polymerase activity => ECO:0000305|PubMed:32028527, ECO:0000305|PubMed:7852410, ECO:0000305|PubMed:9315851 source Swiss-Prot : SWS_FT_FI1 128) chain B residue 988 type ACT_SITE sequence E description For poly [ADP-ribose] polymerase activity => ECO:0000305|PubMed:32028527, ECO:0000305|PubMed:7852410, ECO:0000305|PubMed:9315851 source Swiss-Prot : SWS_FT_FI1 129) chain C residue 988 type ACT_SITE sequence E description For poly [ADP-ribose] polymerase activity => ECO:0000305|PubMed:32028527, ECO:0000305|PubMed:7852410, ECO:0000305|PubMed:9315851 source Swiss-Prot : SWS_FT_FI1 130) chain D residue 988 type ACT_SITE sequence E description For poly [ADP-ribose] polymerase activity => ECO:0000305|PubMed:32028527, ECO:0000305|PubMed:7852410, ECO:0000305|PubMed:9315851 source Swiss-Prot : SWS_FT_FI1 131) chain A residue 862 type BINDING sequence H description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 132) chain C residue 871 type BINDING sequence G description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 133) chain C residue 878 type BINDING sequence R description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 134) chain C residue 904 type BINDING sequence S description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 135) chain D residue 862 type BINDING sequence H description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 136) chain D residue 871 type BINDING sequence G description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 137) chain D residue 878 type BINDING sequence R description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 138) chain D residue 904 type BINDING sequence S description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 139) chain A residue 871 type BINDING sequence G description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 140) chain A residue 878 type BINDING sequence R description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 141) chain A residue 904 type BINDING sequence S description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 142) chain B residue 862 type BINDING sequence H description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 143) chain B residue 871 type BINDING sequence G description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 144) chain B residue 878 type BINDING sequence R description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 145) chain B residue 904 type BINDING sequence S description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 146) chain C residue 862 type BINDING sequence H description BINDING => ECO:0000250|UniProtKB:Q9UGN5 source Swiss-Prot : SWS_FT_FI2 147) chain A residue 786 type MOD_RES sequence S description Phosphoserine => ECO:0007744|PubMed:23186163 source Swiss-Prot : SWS_FT_FI4 148) chain B residue 786 type MOD_RES sequence S description Phosphoserine => ECO:0007744|PubMed:23186163 source Swiss-Prot : SWS_FT_FI4 149) chain C residue 786 type MOD_RES sequence S description Phosphoserine => ECO:0007744|PubMed:23186163 source Swiss-Prot : SWS_FT_FI4 150) chain A residue 748 type CROSSLNK sequence K description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2); alternate => ECO:0007744|PubMed:25218447, ECO:0007744|PubMed:28112733 source Swiss-Prot : SWS_FT_FI5 151) chain C residue 748 type CROSSLNK sequence K description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2); alternate => ECO:0007744|PubMed:25218447, ECO:0007744|PubMed:28112733 source Swiss-Prot : SWS_FT_FI5

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