eF-site ID 3nfa-AB PDB Code 3nfa 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 166 type sequence R description BINDING SITE FOR RESIDUE SO4 A 4 source : AC2 8) chain A residue 171 type sequence H description BINDING SITE FOR RESIDUE SO4 A 4 source : AC2 9) chain A residue 172 type sequence L description BINDING SITE FOR RESIDUE SO4 A 4 source : AC2 10) chain A residue 94 type sequence G description BINDING SITE FOR RESIDUE SO4 A 5 source : AC3 11) chain A residue 123 type sequence S description BINDING SITE FOR RESIDUE SO4 A 5 source : AC3 12) chain A residue 124 type sequence T description BINDING SITE FOR RESIDUE SO4 A 5 source : AC3 13) chain A residue 125 type sequence T description BINDING SITE FOR RESIDUE SO4 A 5 source : AC3 14) chain A residue 85 type sequence E description BINDING SITE FOR RESIDUE SO4 A 7 source : AC4 15) chain A residue 86 type sequence A description BINDING SITE FOR RESIDUE SO4 A 7 source : AC4 16) chain A residue 87 type sequence E description BINDING SITE FOR RESIDUE SO4 A 7 source : AC4 17) chain A residue 103 type sequence K description BINDING SITE FOR RESIDUE SO4 A 7 source : AC4 18) chain B residue 107 type sequence R description BINDING SITE FOR RESIDUE SO4 A 7 source : AC4 19) chain A residue 79 type sequence V description BINDING SITE FOR RESIDUE CBJ A 213 source : AC5 20) chain A residue 80 type sequence A description BINDING SITE FOR RESIDUE CBJ A 213 source : AC5 21) chain A residue 81 type sequence S description BINDING SITE FOR RESIDUE CBJ A 213 source : AC5 22) chain A residue 82 type sequence G description BINDING SITE FOR RESIDUE CBJ A 213 source : AC5 23) chain A residue 84 type sequence I description BINDING SITE FOR RESIDUE CBJ A 213 source : AC5 24) chain A residue 154 type sequence M description BINDING SITE FOR RESIDUE CBJ A 213 source : AC5 25) chain A residue 158 type sequence L description BINDING SITE FOR RESIDUE CBJ A 213 source : AC5 26) chain A residue 183 type sequence H description BINDING SITE FOR RESIDUE CBJ A 213 source : AC5 27) chain A residue 168 type sequence Q description BINDING SITE FOR RESIDUE CBJ A 235 source : AC6 28) chain A residue 169 type sequence A description BINDING SITE FOR RESIDUE CBJ A 235 source : AC6 29) chain A residue 170 type sequence E description BINDING SITE FOR RESIDUE CBJ A 235 source : AC6 30) chain A residue 171 type sequence H description BINDING SITE FOR RESIDUE CBJ A 235 source : AC6 31) chain A residue 174 type sequence T description BINDING SITE FOR RESIDUE CBJ A 235 source : AC6 32) chain A residue 178 type sequence M description BINDING SITE FOR RESIDUE CBJ A 235 source : AC6 33) chain B residue 95 type sequence Q description BINDING SITE FOR RESIDUE CBJ A 235 source : AC6 34) chain B residue 132 type sequence W description BINDING SITE FOR RESIDUE CBJ A 235 source : AC6 35) chain A residue 105 type sequence A description BINDING SITE FOR RESIDUE ACY A 1 source : AC7 36) chain A residue 106 type sequence G description BINDING SITE FOR RESIDUE ACY A 1 source : AC7 37) chain A residue 107 type sequence R description BINDING SITE FOR RESIDUE ACY A 1 source : AC7 38) chain A residue 108 type sequence W description BINDING SITE FOR RESIDUE ACY A 1 source : AC7 39) chain B residue 185 type sequence H description BINDING SITE FOR RESIDUE ACY A 1 source : AC7 40) chain A residue 107 type sequence R description BINDING SITE FOR RESIDUE ACY A 3 source : AC8 41) chain A residue 108 type sequence W description BINDING SITE FOR RESIDUE ACY A 3 source : AC8 42) chain A residue 109 type sequence P description BINDING SITE FOR RESIDUE ACY A 3 source : AC8 43) chain B residue 108 type sequence W description BINDING SITE FOR RESIDUE ACY A 3 source : AC8 44) chain B residue 197 type sequence G description BINDING SITE FOR RESIDUE ACY A 3 source : AC8 45) chain B residue 201 type sequence V description BINDING SITE FOR RESIDUE ACY A 3 source : AC8 46) chain A residue 87 type sequence E description BINDING SITE FOR RESIDUE ACY A 214 source : AC9 47) chain B residue 99 type sequence Y description BINDING SITE FOR RESIDUE ACY A 214 source : AC9 48) chain B residue 103 type sequence K description BINDING SITE FOR RESIDUE ACY A 214 source : AC9 49) chain A residue 99 type sequence Y description BINDING SITE FOR RESIDUE ACY A 215 source : BC1 50) chain A residue 103 type sequence K description BINDING SITE FOR RESIDUE ACY A 215 source : BC1 51) chain B residue 87 type sequence E description BINDING SITE FOR RESIDUE ACY A 215 source : BC1 52) chain B residue 66 type sequence T description BINDING SITE FOR RESIDUE SO4 B 1 source : BC2 53) chain B residue 67 type sequence H description BINDING SITE FOR RESIDUE SO4 B 1 source : BC2 54) chain B residue 111 type sequence K description BINDING SITE FOR RESIDUE SO4 B 1 source : BC2 55) chain B residue 136 type sequence K description BINDING SITE FOR RESIDUE SO4 B 1 source : BC2 56) chain B residue 159 type sequence K description BINDING SITE FOR RESIDUE SO4 B 1 source : BC2 57) chain B residue 71 type sequence K description BINDING SITE FOR RESIDUE SO4 B 3 source : BC3 58) chain B residue 166 type sequence R description BINDING SITE FOR RESIDUE SO4 B 3 source : BC3 59) chain B residue 170 type sequence E description BINDING SITE FOR RESIDUE SO4 B 3 source : BC3 60) chain B residue 171 type sequence H description BINDING SITE FOR RESIDUE SO4 B 3 source : BC3 61) chain B residue 172 type sequence L description BINDING SITE FOR RESIDUE SO4 B 3 source : BC3 62) chain B residue 94 type sequence G description BINDING SITE FOR RESIDUE SO4 B 6 source : BC4 63) chain B residue 123 type sequence S description BINDING SITE FOR RESIDUE SO4 B 6 source : BC4 64) chain B residue 124 type sequence T description BINDING SITE FOR RESIDUE SO4 B 6 source : BC4 65) chain B residue 125 type sequence T description BINDING SITE FOR RESIDUE SO4 B 6 source : BC4 66) chain A residue 107 type sequence R description BINDING SITE FOR RESIDUE SO4 B 8 source : BC5 67) chain B residue 85 type sequence E description BINDING SITE FOR RESIDUE SO4 B 8 source : BC5 68) chain B residue 86 type sequence A description BINDING SITE FOR RESIDUE SO4 B 8 source : BC5 69) chain B residue 87 type sequence E description BINDING SITE FOR RESIDUE SO4 B 8 source : BC5 70) chain B residue 100 type sequence F description BINDING SITE FOR RESIDUE SO4 B 8 source : BC5 71) chain B residue 103 type sequence K description BINDING SITE FOR RESIDUE SO4 B 8 source : BC5 72) chain B residue 79 type sequence V description BINDING SITE FOR RESIDUE CBJ B 222 source : BC6 73) chain B residue 80 type sequence A description BINDING SITE FOR RESIDUE CBJ B 222 source : BC6 74) chain B residue 81 type sequence S description BINDING SITE FOR RESIDUE CBJ B 222 source : BC6 75) chain B residue 82 type sequence G description BINDING SITE FOR RESIDUE CBJ B 222 source : BC6 76) chain B residue 84 type sequence I description BINDING SITE FOR RESIDUE CBJ B 222 source : BC6 77) chain B residue 154 type sequence M description BINDING SITE FOR RESIDUE CBJ B 222 source : BC6 78) chain B residue 158 type sequence L description BINDING SITE FOR RESIDUE CBJ B 222 source : BC6 79) chain B residue 183 type sequence H description BINDING SITE FOR RESIDUE CBJ B 222 source : BC6 80) chain A residue 95 type sequence Q description BINDING SITE FOR RESIDUE CBJ B 245 source : BC7 81) chain A residue 132 type sequence W description BINDING SITE FOR RESIDUE CBJ B 245 source : BC7 82) chain B residue 168 type sequence Q description BINDING SITE FOR RESIDUE CBJ B 245 source : BC7 83) chain B residue 169 type sequence A description BINDING SITE FOR RESIDUE CBJ B 245 source : BC7 84) chain B residue 170 type sequence E description BINDING SITE FOR RESIDUE CBJ B 245 source : BC7 85) chain B residue 171 type sequence H description BINDING SITE FOR RESIDUE CBJ B 245 source : BC7 86) chain B residue 174 type sequence T description BINDING SITE FOR RESIDUE CBJ B 245 source : BC7 87) chain B residue 178 type sequence M description BINDING SITE FOR RESIDUE CBJ B 245 source : BC7 88) chain A residue 185 type sequence H description BINDING SITE FOR RESIDUE ACY B 2 source : BC8 89) chain B residue 105 type sequence A description BINDING SITE FOR RESIDUE ACY B 2 source : BC8 90) chain B residue 106 type sequence G description BINDING SITE FOR RESIDUE ACY B 2 source : BC8 91) chain B residue 107 type sequence R description BINDING SITE FOR RESIDUE ACY B 2 source : BC8 92) chain B residue 108 type sequence W description BINDING SITE FOR RESIDUE ACY B 2 source : BC8 93) chain B residue 109 type sequence P description BINDING SITE FOR RESIDUE ACY B 2 source : BC8 94) chain A residue 64 type BINDING sequence D description source Swiss-Prot : SWS_FT_FI1 95) chain A residue 116 type BINDING sequence D description source Swiss-Prot : SWS_FT_FI1 96) chain B residue 64 type BINDING sequence D description source Swiss-Prot : SWS_FT_FI1 97) chain B residue 116 type BINDING sequence D description source Swiss-Prot : SWS_FT_FI1 98) chain A residue 152 type BINDING sequence E description BINDING => ECO:0000250|UniProtKB:P04585 source Swiss-Prot : SWS_FT_FI2 99) chain B residue 152 type BINDING sequence E description BINDING => ECO:0000250|UniProtKB:P04585 source Swiss-Prot : SWS_FT_FI2

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