eF-site ID 3nf7-AB PDB Code 3nf7 Chain A, B click to enlarge Title Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design Classification HYDROLASE/HYDROLASE INHIBITOR Compound Integrase Source (Q76353_9HIV1) Sequence A:  SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQE TAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIK QEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAV QMAVFIHNHKRKGYSAGERIVDIIATDIQ B:  SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQE TAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIK QEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAV QMAVFIHNHKRKGYSAGERIVDIIATDIQ Description Functional site 1) chain A residue 66 type sequence T description BINDING SITE FOR RESIDUE SO4 A 2 source : AC1 2) chain A residue 67 type sequence H description BINDING SITE FOR RESIDUE SO4 A 2 source : AC1 3) chain A residue 111 type sequence K description BINDING SITE FOR RESIDUE SO4 A 2 source : AC1 4) chain A residue 136 type sequence K description BINDING SITE FOR RESIDUE SO4 A 2 source : AC1 5) chain A residue 159 type sequence K description BINDING SITE FOR RESIDUE SO4 A 2 source : AC1 6) chain A residue 71 type sequence K description BINDING SITE FOR RESIDUE SO4 A 4 source : AC2 7) chain A residue 171 type sequence H description BINDING SITE FOR RESIDUE SO4 A 4 source : AC2 8) chain A residue 172 type sequence L description BINDING SITE FOR RESIDUE SO4 A 4 source : AC2 9) chain A residue 94 type sequence G description BINDING SITE FOR RESIDUE SO4 A 5 source : AC3 10) chain A residue 123 type sequence S description BINDING SITE FOR RESIDUE SO4 A 5 source : AC3 11) chain A residue 124 type sequence T description BINDING SITE FOR RESIDUE SO4 A 5 source : AC3 12) chain A residue 125 type sequence T description BINDING SITE FOR RESIDUE SO4 A 5 source : AC3 13) chain A residue 169 type sequence A description BINDING SITE FOR RESIDUE SO4 A 7 source : AC4 14) chain A residue 170 type sequence E description BINDING SITE FOR RESIDUE SO4 A 7 source : AC4 15) chain A residue 171 type sequence H description BINDING SITE FOR RESIDUE SO4 A 7 source : AC4 16) chain A residue 174 type sequence T description BINDING SITE FOR RESIDUE SO4 A 7 source : AC4 17) chain A residue 85 type sequence E description BINDING SITE FOR RESIDUE SO4 A 9 source : AC5 18) chain A residue 86 type sequence A description BINDING SITE FOR RESIDUE SO4 A 9 source : AC5 19) chain A residue 87 type sequence E description BINDING SITE FOR RESIDUE SO4 A 9 source : AC5 20) chain A residue 100 type sequence F description BINDING SITE FOR RESIDUE SO4 A 9 source : AC5 21) chain A residue 103 type sequence K description BINDING SITE FOR RESIDUE SO4 A 9 source : AC5 22) chain B residue 107 type sequence R description BINDING SITE FOR RESIDUE SO4 A 9 source : AC5 23) chain A residue 174 type sequence T description BINDING SITE FOR RESIDUE ACY A 1 source : AC6 24) chain A residue 178 type sequence M description BINDING SITE FOR RESIDUE ACY A 1 source : AC6 25) chain B residue 128 type sequence A description BINDING SITE FOR RESIDUE ACY A 1 source : AC6 26) chain B residue 129 type sequence A description BINDING SITE FOR RESIDUE ACY A 1 source : AC6 27) chain B residue 132 type sequence W description BINDING SITE FOR RESIDUE ACY A 1 source : AC6 28) chain A residue 128 type sequence A description BINDING SITE FOR RESIDUE ACY A 213 source : AC7 29) chain A residue 129 type sequence A description BINDING SITE FOR RESIDUE ACY A 213 source : AC7 30) chain A residue 132 type sequence W description BINDING SITE FOR RESIDUE ACY A 213 source : AC7 31) chain B residue 174 type sequence T description BINDING SITE FOR RESIDUE ACY A 213 source : AC7 32) chain B residue 178 type sequence M description BINDING SITE FOR RESIDUE ACY A 213 source : AC7 33) chain A residue 105 type sequence A description BINDING SITE FOR RESIDUE ACY A 214 source : AC8 34) chain A residue 106 type sequence G description BINDING SITE FOR RESIDUE ACY A 214 source : AC8 35) chain A residue 107 type sequence R description BINDING SITE FOR RESIDUE ACY A 214 source : AC8 36) chain A residue 108 type sequence W description BINDING SITE FOR RESIDUE ACY A 214 source : AC8 37) chain B residue 83 type sequence Y description BINDING SITE FOR RESIDUE ACY A 214 source : AC8 38) chain B residue 184 type sequence N description BINDING SITE FOR RESIDUE ACY A 214 source : AC8 39) chain B residue 185 type sequence H description BINDING SITE FOR RESIDUE ACY A 214 source : AC8 40) chain B residue 197 type sequence G description BINDING SITE FOR RESIDUE ACY A 214 source : AC8 41) chain A residue 99 type sequence Y description BINDING SITE FOR RESIDUE ACY A 215 source : AC9 42) chain A residue 103 type sequence K description BINDING SITE FOR RESIDUE ACY A 215 source : AC9 43) chain B residue 87 type sequence E description BINDING SITE FOR RESIDUE ACY A 215 source : AC9 44) chain A residue 67 type sequence H description BINDING SITE FOR RESIDUE ACY A 8 source : BC1 45) chain A residue 72 type sequence V description BINDING SITE FOR RESIDUE ACY A 8 source : BC1 46) chain A residue 91 type sequence A description BINDING SITE FOR RESIDUE ACY A 8 source : BC1 47) chain A residue 92 type sequence E description BINDING SITE FOR RESIDUE ACY A 8 source : BC1 48) chain A residue 95 type sequence Q description BINDING SITE FOR RESIDUE EDO A 216 source : BC2 49) chain A residue 79 type sequence V description BINDING SITE FOR RESIDUE CIW A 221 source : BC3 50) chain A residue 82 type sequence G description BINDING SITE FOR RESIDUE CIW A 221 source : BC3 51) chain A residue 84 type sequence I description BINDING SITE FOR RESIDUE CIW A 221 source : BC3 52) chain A residue 150 type sequence V description BINDING SITE FOR RESIDUE CIW A 221 source : BC3 53) chain A residue 151 type sequence I description BINDING SITE FOR RESIDUE CIW A 221 source : BC3 54) chain A residue 153 type sequence S description BINDING SITE FOR RESIDUE CIW A 221 source : BC3 55) chain A residue 154 type sequence M description BINDING SITE FOR RESIDUE CIW A 221 source : BC3 56) chain A residue 157 type sequence E description BINDING SITE FOR RESIDUE CIW A 221 source : BC3 57) chain A residue 158 type sequence L description BINDING SITE FOR RESIDUE CIW A 221 source : BC3 58) chain A residue 183 type sequence H description BINDING SITE FOR RESIDUE CIW A 221 source : BC3 59) chain B residue 66 type sequence T description BINDING SITE FOR RESIDUE SO4 B 1 source : BC4 60) chain B residue 67 type sequence H description BINDING SITE FOR RESIDUE SO4 B 1 source : BC4 61) chain B residue 111 type sequence K description BINDING SITE FOR RESIDUE SO4 B 1 source : BC4 62) chain B residue 136 type sequence K description BINDING SITE FOR RESIDUE SO4 B 1 source : BC4 63) chain B residue 159 type sequence K description BINDING SITE FOR RESIDUE SO4 B 1 source : BC4 64) chain B residue 71 type sequence K description BINDING SITE FOR RESIDUE SO4 B 3 source : BC5 65) chain B residue 171 type sequence H description BINDING SITE FOR RESIDUE SO4 B 3 source : BC5 66) chain B residue 172 type sequence L description BINDING SITE FOR RESIDUE SO4 B 3 source : BC5 67) chain B residue 94 type sequence G description BINDING SITE FOR RESIDUE SO4 B 6 source : BC6 68) chain B residue 123 type sequence S description BINDING SITE FOR RESIDUE SO4 B 6 source : BC6 69) chain B residue 124 type sequence T description BINDING SITE FOR RESIDUE SO4 B 6 source : BC6 70) chain B residue 125 type sequence T description BINDING SITE FOR RESIDUE SO4 B 6 source : BC6 71) chain B residue 169 type sequence A description BINDING SITE FOR RESIDUE SO4 B 8 source : BC7 72) chain B residue 170 type sequence E description BINDING SITE FOR RESIDUE SO4 B 8 source : BC7 73) chain B residue 171 type sequence H description BINDING SITE FOR RESIDUE SO4 B 8 source : BC7 74) chain B residue 174 type sequence T description BINDING SITE FOR RESIDUE SO4 B 8 source : BC7 75) chain A residue 107 type sequence R description BINDING SITE FOR RESIDUE SO4 B 10 source : BC8 76) chain B residue 85 type sequence E description BINDING SITE FOR RESIDUE SO4 B 10 source : BC8 77) chain B residue 86 type sequence A description BINDING SITE FOR RESIDUE SO4 B 10 source : BC8 78) chain B residue 87 type sequence E description BINDING SITE FOR RESIDUE SO4 B 10 source : BC8 79) chain B residue 100 type sequence F description BINDING SITE FOR RESIDUE SO4 B 10 source : BC8 80) chain B residue 103 type sequence K description BINDING SITE FOR RESIDUE SO4 B 10 source : BC8 81) chain A residue 83 type sequence Y description BINDING SITE FOR RESIDUE ACY B 213 source : BC9 82) chain A residue 184 type sequence N description BINDING SITE FOR RESIDUE ACY B 213 source : BC9 83) chain A residue 185 type sequence H description BINDING SITE FOR RESIDUE ACY B 213 source : BC9 84) chain A residue 197 type sequence G description BINDING SITE FOR RESIDUE ACY B 213 source : BC9 85) chain B residue 105 type sequence A description BINDING SITE FOR RESIDUE ACY B 213 source : BC9 86) chain B residue 106 type sequence G description BINDING SITE FOR RESIDUE ACY B 213 source : BC9 87) chain B residue 107 type sequence R description BINDING SITE FOR RESIDUE ACY B 213 source : BC9 88) chain B residue 108 type sequence W description BINDING SITE FOR RESIDUE ACY B 213 source : BC9 89) chain A residue 87 type sequence E description BINDING SITE FOR RESIDUE ACY B 5 source : CC1 90) chain B residue 99 type sequence Y description BINDING SITE FOR RESIDUE ACY B 5 source : CC1 91) chain B residue 103 type sequence K description BINDING SITE FOR RESIDUE ACY B 5 source : CC1 92) chain A residue 174 type sequence T description BINDING SITE FOR RESIDUE EDO B 214 source : CC2 93) chain B residue 95 type sequence Q description BINDING SITE FOR RESIDUE EDO B 214 source : CC2 94) chain B residue 99 type sequence Y description BINDING SITE FOR RESIDUE EDO B 214 source : CC2 95) chain B residue 62 type sequence Q description BINDING SITE FOR RESIDUE CIW B 215 source : CC3 96) chain B residue 79 type sequence V description BINDING SITE FOR RESIDUE CIW B 215 source : CC3 97) chain B residue 82 type sequence G description BINDING SITE FOR RESIDUE CIW B 215 source : CC3 98) chain B residue 84 type sequence I description BINDING SITE FOR RESIDUE CIW B 215 source : CC3 99) chain B residue 150 type sequence V description BINDING SITE FOR RESIDUE CIW B 215 source : CC3 100) chain B residue 151 type sequence I description BINDING SITE FOR RESIDUE CIW B 215 source : CC3 101) chain B residue 154 type sequence M description BINDING SITE FOR RESIDUE CIW B 215 source : CC3 102) chain B residue 157 type sequence E description BINDING SITE FOR RESIDUE CIW B 215 source : CC3 103) chain B residue 158 type sequence L description BINDING SITE FOR RESIDUE CIW B 215 source : CC3 104) chain B residue 183 type sequence H description BINDING SITE FOR RESIDUE CIW B 215 source : CC3 105) chain A residue 152 type BINDING sequence E description BINDING => ECO:0000250|UniProtKB:P04585 source Swiss-Prot : SWS_FT_FI2 106) chain B residue 152 type BINDING sequence E description BINDING => ECO:0000250|UniProtKB:P04585 source Swiss-Prot : SWS_FT_FI2 107) chain A residue 64 type BINDING sequence D description source Swiss-Prot : SWS_FT_FI1 108) chain A residue 116 type BINDING sequence D description source Swiss-Prot : SWS_FT_FI1 109) chain B residue 64 type BINDING sequence D description source Swiss-Prot : SWS_FT_FI1 110) chain B residue 116 type BINDING sequence D description source Swiss-Prot : SWS_FT_FI1

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