eF-site ID 6n4n-ABCF PDB Code 6n4n Chain A, B, C, F click to enlarge Title Crystal structure of the designed protein DNCR2/danoprevir/NS3a complex Classification DE NOVO PROTEIN/HYDROLASE/INHIBITOR Compound NS3 protease Source (6N4N) Sequence A:  KKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKN QVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASP KGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLV TRHADVIPVRRRGDSRGSLLSPRPISYLKGSAGGPLLCPA GHAVGIFRAAVSTRGVAKAVDFIPVESLETTMRSP B:  KKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKN QVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASP KGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLV TRHADVIPVRRRGDSRGSLLSPRPISYLKGSAGGPLLCPA GHAVGIFRAAVSTRGVAKAVDFIPVESLETTMRSP C:  SDEEEARELIERAKEAAERAQEAAERTGDPRVRELARELK RLAQEAAEEVKRDPSSSDVNEALKLIVEAIEAAVDALEAA ERTGDPEVRELARELVRLAVEAAEEVQRNPSSSDVNEALH SIVYAIEAAIFALEAAERTGDPEVRELARELVRLAVEAAE EVNVEHALMRIVLAIYLAEENLRE F:  SDEEEARELIERAKEAAERAQEAAERTGDPRVRELARELK RLAQEAAEEVKRDPSSSDVNEALKLIVEAIEAAVDALEAA ERTGDPEVRELARELVRLAVEAAEEVQRNPSSSDVNEALH SIVYAIEAAIFALEAAERTGDPEVRELARELVRLAVEAAE EVQRNPSSRNVEHALMRIVLAIYLAEENLRE Description Functional site 1) chain A residue 1097 type sequence C description binding site for residue ZN A 1201 source : AC1 2) chain A residue 1099 type sequence C description binding site for residue ZN A 1201 source : AC1 3) chain A residue 1145 type sequence C description binding site for residue ZN A 1201 source : AC1 4) chain A residue 1149 type sequence H description binding site for residue ZN A 1201 source : AC1 5) chain A residue 1043 type sequence F description binding site for residue TSV A 1202 source : AC2 6) chain A residue 1057 type sequence H description binding site for residue TSV A 1202 source : AC2 7) chain A residue 1079 type sequence D description binding site for residue TSV A 1202 source : AC2 8) chain A residue 1081 type sequence D description binding site for residue TSV A 1202 source : AC2 9) chain A residue 1135 type sequence L description binding site for residue TSV A 1202 source : AC2 10) chain A residue 1136 type sequence K description binding site for residue TSV A 1202 source : AC2 11) chain A residue 1137 type sequence G description binding site for residue TSV A 1202 source : AC2 12) chain A residue 1138 type sequence S description binding site for residue TSV A 1202 source : AC2 13) chain A residue 1139 type sequence A description binding site for residue TSV A 1202 source : AC2 14) chain A residue 1154 type sequence F description binding site for residue TSV A 1202 source : AC2 15) chain A residue 1155 type sequence R description binding site for residue TSV A 1202 source : AC2 16) chain A residue 1156 type sequence A description binding site for residue TSV A 1202 source : AC2 17) chain A residue 1157 type sequence A description binding site for residue TSV A 1202 source : AC2 18) chain A residue 1168 type sequence D description binding site for residue TSV A 1202 source : AC2 19) chain F residue 131 type sequence F description binding site for residue TSV A 1202 source : AC2 20) chain F residue 176 type sequence M description binding site for residue TSV A 1202 source : AC2 21) chain F residue 179 type sequence V description binding site for residue TSV A 1202 source : AC2 22) chain F residue 180 type sequence L description binding site for residue TSV A 1202 source : AC2 23) chain F residue 183 type sequence Y description binding site for residue TSV A 1202 source : AC2 24) chain A residue 989 type sequence K description binding site for residue SO4 A 1203 source : AC3 25) chain A residue 990 type sequence G description binding site for residue SO4 A 1203 source : AC3 26) chain A residue 1038 type sequence T description binding site for residue SO4 A 1203 source : AC3 27) chain A residue 1039 type sequence A description binding site for residue SO4 A 1203 source : AC3 28) chain A residue 1062 type sequence R description binding site for residue SO4 A 1203 source : AC3 29) chain A residue 1080 type sequence K description binding site for residue SO4 A 1204 source : AC4 30) chain A residue 1121 type sequence D description binding site for residue SO4 A 1204 source : AC4 31) chain A residue 1155 type sequence R description binding site for residue SO4 A 1204 source : AC4 32) chain A residue 1171 type sequence P description binding site for residue SO4 A 1204 source : AC4 33) chain A residue 1174 type sequence S description binding site for residue SO4 A 1204 source : AC4 34) chain B residue 1097 type sequence C description binding site for residue ZN B 1201 source : AC5 35) chain B residue 1099 type sequence C description binding site for residue ZN B 1201 source : AC5 36) chain B residue 1145 type sequence C description binding site for residue ZN B 1201 source : AC5 37) chain B residue 1149 type sequence H description binding site for residue ZN B 1201 source : AC5 38) chain B residue 1043 type sequence F description binding site for residue TSV B 1202 source : AC6 39) chain B residue 1057 type sequence H description binding site for residue TSV B 1202 source : AC6 40) chain B residue 1058 type sequence G description binding site for residue TSV B 1202 source : AC6 41) chain B residue 1079 type sequence D description binding site for residue TSV B 1202 source : AC6 42) chain B residue 1081 type sequence D description binding site for residue TSV B 1202 source : AC6 43) chain B residue 1135 type sequence L description binding site for residue TSV B 1202 source : AC6 44) chain B residue 1136 type sequence K description binding site for residue TSV B 1202 source : AC6 45) chain B residue 1137 type sequence G description binding site for residue TSV B 1202 source : AC6 46) chain B residue 1138 type sequence S description binding site for residue TSV B 1202 source : AC6 47) chain B residue 1139 type sequence A description binding site for residue TSV B 1202 source : AC6 48) chain B residue 1154 type sequence F description binding site for residue TSV B 1202 source : AC6 49) chain B residue 1155 type sequence R description binding site for residue TSV B 1202 source : AC6 50) chain B residue 1156 type sequence A description binding site for residue TSV B 1202 source : AC6 51) chain B residue 1157 type sequence A description binding site for residue TSV B 1202 source : AC6 52) chain B residue 1168 type sequence D description binding site for residue TSV B 1202 source : AC6 53) chain C residue 176 type sequence M description binding site for residue TSV B 1202 source : AC6 54) chain C residue 179 type sequence V description binding site for residue TSV B 1202 source : AC6 55) chain C residue 180 type sequence L description binding site for residue TSV B 1202 source : AC6 56) chain C residue 183 type sequence Y description binding site for residue TSV B 1202 source : AC6 57) chain B residue 990 type sequence G description binding site for residue SO4 B 1203 source : AC7 58) chain B residue 1038 type sequence T description binding site for residue SO4 B 1203 source : AC7 59) chain B residue 1039 type sequence A description binding site for residue SO4 B 1203 source : AC7 60) chain B residue 1062 type sequence R description binding site for residue SO4 B 1203 source : AC7 61) chain B residue 1080 type sequence K description binding site for residue SO4 B 1204 source : AC8 62) chain B residue 1122 type sequence S description binding site for residue SO4 B 1204 source : AC8 63) chain B residue 1155 type sequence R description binding site for residue SO4 B 1204 source : AC8 64) chain B residue 1170 type sequence I description binding site for residue SO4 B 1204 source : AC8 65) chain B residue 1171 type sequence P description binding site for residue SO4 B 1204 source : AC8 66) chain B residue 1174 type sequence S description binding site for residue SO4 B 1204 source : AC8 67) chain C residue 31 type sequence R description binding site for residue SO4 C 301 source : AC9 68) chain C residue 86 type sequence P description binding site for residue SO4 C 301 source : AC9 69) chain C residue 89 type sequence R description binding site for residue SO4 C 301 source : AC9 70) chain F residue 31 type sequence R description binding site for residue SO4 F 301 source : AD1 71) chain F residue 86 type sequence P description binding site for residue SO4 F 301 source : AD1 72) chain F residue 89 type sequence R description binding site for residue SO4 F 301 source : AD1 73) chain A residue 1057 type ACT_SITE sequence H description Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI1 74) chain A residue 1081 type ACT_SITE sequence D description Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI1 75) chain A residue 1139 type ACT_SITE sequence A description Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI1 76) chain B residue 1057 type ACT_SITE sequence H description Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI1 77) chain B residue 1081 type ACT_SITE sequence D description Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI1 78) chain B residue 1139 type ACT_SITE sequence A description Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI1 79) chain A residue 1097 type BINDING sequence C description BINDING => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI2 80) chain A residue 1099 type BINDING sequence C description BINDING => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI2 81) chain A residue 1145 type BINDING sequence C description BINDING => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI2 82) chain A residue 1149 type BINDING sequence H description BINDING => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI2 83) chain B residue 1097 type BINDING sequence C description BINDING => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI2 84) chain B residue 1099 type BINDING sequence C description BINDING => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI2 85) chain B residue 1145 type BINDING sequence C description BINDING => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI2 86) chain B residue 1149 type BINDING sequence H description BINDING => ECO:0000255|PROSITE-ProRule:PRU01166 source Swiss-Prot : SWS_FT_FI2

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