eF-site ID 4kbn-AB PDB Code 4kbn Chain A, B click to enlarge Title human dihydrofolate reductase complexed with NADPH and 5-{3-[3-(3,5-pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4diamine Classification OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR Compound Dihydrofolate reductase Source Homo sapiens (Human) (DYR_HUMAN) Sequence A:  VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTT SSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELK EPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSV YKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLP EYPGVLSDVQEEKGIKYKFEVYEKND B:  VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTT SSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELK EPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSV YKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLP EYPGVLSDVQEEKGIKYKFEVYEKND Description Functional site 1) chain A residue 7 type sequence I description BINDING SITE FOR RESIDUE 25U A 201 source : AC1 2) chain A residue 8 type sequence V description BINDING SITE FOR RESIDUE 25U A 201 source : AC1 3) chain A residue 9 type sequence A description BINDING SITE FOR RESIDUE 25U A 201 source : AC1 4) chain A residue 30 type sequence E description BINDING SITE FOR RESIDUE 25U A 201 source : AC1 5) chain A residue 34 type sequence F description BINDING SITE FOR RESIDUE 25U A 201 source : AC1 6) chain A residue 56 type sequence T description BINDING SITE FOR RESIDUE 25U A 201 source : AC1 7) chain A residue 60 type sequence I description BINDING SITE FOR RESIDUE 25U A 201 source : AC1 8) chain A residue 61 type sequence P description BINDING SITE FOR RESIDUE 25U A 201 source : AC1 9) chain A residue 67 type sequence L description BINDING SITE FOR RESIDUE 25U A 201 source : AC1 10) chain A residue 121 type sequence Y description BINDING SITE FOR RESIDUE 25U A 201 source : AC1 11) chain A residue 136 type sequence T description BINDING SITE FOR RESIDUE 25U A 201 source : AC1 12) chain A residue 10 type sequence V description BINDING SITE FOR RESIDUE EOH A 202 source : AC2 13) chain A residue 11 type sequence S description BINDING SITE FOR RESIDUE EOH A 202 source : AC2 14) chain A residue 12 type sequence Q description BINDING SITE FOR RESIDUE EOH A 202 source : AC2 15) chain A residue 14 type sequence M description BINDING SITE FOR RESIDUE EOH A 202 source : AC2 16) chain A residue 137 type sequence R description BINDING SITE FOR RESIDUE EOH A 202 source : AC2 17) chain A residue 171 type sequence E description BINDING SITE FOR RESIDUE CL A 204 source : AC4 18) chain A residue 173 type sequence K description BINDING SITE FOR RESIDUE CL A 204 source : AC4 19) chain A residue 174 type sequence G description BINDING SITE FOR RESIDUE CL A 204 source : AC4 20) chain A residue 160 type sequence P description BINDING SITE FOR RESIDUE MG A 205 source : AC5 21) chain A residue 167 type sequence S description BINDING SITE FOR RESIDUE MG A 205 source : AC5 22) chain A residue 42 type sequence S description BINDING SITE FOR RESIDUE CL A 206 source : AC6 23) chain A residue 43 type sequence V description BINDING SITE FOR RESIDUE CL A 206 source : AC6 24) chain B residue 139 type sequence M description BINDING SITE FOR RESIDUE CL A 206 source : AC6 25) chain A residue 35 type sequence Q description BINDING SITE FOR RESIDUE CL A 207 source : AC7 26) chain A residue 70 type sequence R description BINDING SITE FOR RESIDUE CL A 207 source : AC7 27) chain A residue 29 type sequence N description BINDING SITE FOR RESIDUE CL A 208 source : AC8 28) chain A residue 32 type sequence R description BINDING SITE FOR RESIDUE CL A 208 source : AC8 29) chain A residue 168 type sequence D description BINDING SITE FOR RESIDUE MG A 209 source : AC9 30) chain A residue 170 type sequence Q description BINDING SITE FOR RESIDUE MG A 209 source : AC9 31) chain A residue 8 type sequence V description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 32) chain A residue 9 type sequence A description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 33) chain A residue 16 type sequence I description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 34) chain A residue 20 type sequence G description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 35) chain A residue 21 type sequence D description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 36) chain A residue 53 type sequence G description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 37) chain A residue 54 type sequence K description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 38) chain A residue 55 type sequence K description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 39) chain A residue 56 type sequence T description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 40) chain A residue 75 type sequence L description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 41) chain A residue 76 type sequence S description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 42) chain A residue 77 type sequence R description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 43) chain A residue 78 type sequence E description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 44) chain A residue 91 type sequence R description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 45) chain A residue 115 type sequence V description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 46) chain A residue 117 type sequence G description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 47) chain A residue 118 type sequence S description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 48) chain A residue 119 type sequence S description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 49) chain A residue 120 type sequence V description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 50) chain A residue 121 type sequence Y description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 51) chain A residue 123 type sequence E description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 52) chain A residue 146 type sequence T description BINDING SITE FOR RESIDUE NDP A 210 source : BC1 53) chain A residue 168 type sequence D description BINDING SITE FOR RESIDUE MG A 211 source : BC2 54) chain A residue 169 type sequence V description BINDING SITE FOR RESIDUE MG A 211 source : BC2 55) chain A residue 171 type sequence E description BINDING SITE FOR RESIDUE SR B 201 source : BC3 56) chain A residue 174 type sequence G description BINDING SITE FOR RESIDUE SR B 201 source : BC3 57) chain B residue 1 type sequence V description BINDING SITE FOR RESIDUE SR B 201 source : BC3 58) chain B residue 2 type sequence G description BINDING SITE FOR RESIDUE SR B 201 source : BC3 59) chain B residue 3 type sequence S description BINDING SITE FOR RESIDUE SR B 201 source : BC3 60) chain B residue 7 type sequence I description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 61) chain B residue 8 type sequence V description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 62) chain B residue 9 type sequence A description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 63) chain B residue 22 type sequence L description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 64) chain B residue 30 type sequence E description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 65) chain B residue 31 type sequence F description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 66) chain B residue 34 type sequence F description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 67) chain B residue 56 type sequence T description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 68) chain B residue 60 type sequence I description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 69) chain B residue 61 type sequence P description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 70) chain B residue 67 type sequence L description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 71) chain B residue 115 type sequence V description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 72) chain B residue 121 type sequence Y description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 73) chain B residue 136 type sequence T description BINDING SITE FOR RESIDUE 25U B 202 source : BC4 74) chain A residue 185 type sequence N description BINDING SITE FOR RESIDUE EOH B 203 source : BC5 75) chain B residue 173 type sequence K description BINDING SITE FOR RESIDUE EOH B 203 source : BC5 76) chain B residue 62 type sequence E description BINDING SITE FOR RESIDUE EOH B 204 source : BC6 77) chain B residue 3 type sequence S description BINDING SITE FOR RESIDUE CL B 205 source : BC7 78) chain B residue 5 type sequence N description BINDING SITE FOR RESIDUE CL B 205 source : BC7 79) chain B residue 21 type sequence D description BINDING SITE FOR RESIDUE MG B 206 source : BC8 80) chain B residue 163 type sequence P description BINDING SITE FOR RESIDUE CL B 207 source : BC9 81) chain B residue 35 type sequence Q description BINDING SITE FOR RESIDUE CL B 208 source : CC1 82) chain A residue 140 type sequence Q description BINDING SITE FOR RESIDUE MG B 210 source : CC2 83) chain B residue 110 type sequence D description BINDING SITE FOR RESIDUE MG B 210 source : CC2 84) chain B residue 22 type sequence L description BINDING SITE FOR RESIDUE NH4 B 211 source : CC3 85) chain B residue 24 type sequence W description BINDING SITE FOR RESIDUE NH4 B 211 source : CC3 86) chain B residue 18 type sequence K description BINDING SITE FOR RESIDUE MG B 212 source : CC4 87) chain B residue 19 type sequence N description BINDING SITE FOR RESIDUE MG B 212 source : CC4 88) chain B residue 20 type sequence G description BINDING SITE FOR RESIDUE MG B 212 source : CC4 89) chain B residue 145 type sequence D description BINDING SITE FOR RESIDUE MG B 212 source : CC4 90) chain B residue 146 type sequence T description BINDING SITE FOR RESIDUE MG B 212 source : CC4 91) chain B residue 153 type sequence L description BINDING SITE FOR RESIDUE MG B 213 source : CC5 92) chain B residue 156 type sequence Y description BINDING SITE FOR RESIDUE MG B 213 source : CC5 93) chain B residue 8 type sequence V description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 94) chain B residue 9 type sequence A description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 95) chain B residue 16 type sequence I description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 96) chain B residue 20 type sequence G description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 97) chain B residue 21 type sequence D description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 98) chain B residue 53 type sequence G description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 99) chain B residue 54 type sequence K description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 100) chain B residue 55 type sequence K description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 101) chain B residue 56 type sequence T description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 102) chain B residue 75 type sequence L description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 103) chain B residue 76 type sequence S description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 104) chain B residue 77 type sequence R description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 105) chain B residue 78 type sequence E description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 106) chain B residue 91 type sequence R description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 107) chain B residue 115 type sequence V description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 108) chain B residue 117 type sequence G description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 109) chain B residue 118 type sequence S description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 110) chain B residue 119 type sequence S description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 111) chain B residue 120 type sequence V description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 112) chain B residue 121 type sequence Y description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 113) chain B residue 123 type sequence E description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 114) chain B residue 146 type sequence T description BINDING SITE FOR RESIDUE NDP B 214 source : CC6 115) chain A residue 9 type BINDING sequence A description BINDING => ECO:0000269|PubMed:15039552, ECO:0000269|PubMed:16222560, ECO:0000269|PubMed:19478082 source Swiss-Prot : SWS_FT_FI1 116) chain A residue 15 type BINDING sequence G description BINDING => ECO:0000269|PubMed:15039552, ECO:0000269|PubMed:16222560, ECO:0000269|PubMed:19478082 source Swiss-Prot : SWS_FT_FI1 117) chain A residue 54 type BINDING sequence K description BINDING => ECO:0000269|PubMed:15039552, ECO:0000269|PubMed:16222560, ECO:0000269|PubMed:19478082 source Swiss-Prot : SWS_FT_FI1 118) chain A residue 76 type BINDING sequence S description BINDING => ECO:0000269|PubMed:15039552, ECO:0000269|PubMed:16222560, ECO:0000269|PubMed:19478082 source Swiss-Prot : SWS_FT_FI1 119) chain A residue 116 type BINDING sequence G description BINDING => ECO:0000269|PubMed:15039552, ECO:0000269|PubMed:16222560, ECO:0000269|PubMed:19478082 source Swiss-Prot : SWS_FT_FI1 120) chain B residue 9 type BINDING sequence A description BINDING => ECO:0000269|PubMed:15039552, ECO:0000269|PubMed:16222560, ECO:0000269|PubMed:19478082 source Swiss-Prot : SWS_FT_FI1 121) chain B residue 15 type BINDING sequence G description BINDING => ECO:0000269|PubMed:15039552, ECO:0000269|PubMed:16222560, ECO:0000269|PubMed:19478082 source Swiss-Prot : SWS_FT_FI1 122) chain B residue 54 type BINDING sequence K description BINDING => ECO:0000269|PubMed:15039552, ECO:0000269|PubMed:16222560, ECO:0000269|PubMed:19478082 source Swiss-Prot : SWS_FT_FI1 123) chain B residue 116 type BINDING sequence G description BINDING => ECO:0000269|PubMed:15039552, ECO:0000269|PubMed:16222560, ECO:0000269|PubMed:19478082 source Swiss-Prot : SWS_FT_FI1 124) chain B residue 76 type BINDING sequence S description BINDING => ECO:0000269|PubMed:15039552, ECO:0000269|PubMed:16222560, ECO:0000269|PubMed:19478082 source Swiss-Prot : SWS_FT_FI1 125) chain A residue 70 type BINDING sequence R description BINDING => ECO:0000305|PubMed:2248959 source Swiss-Prot : SWS_FT_FI2 126) chain B residue 30 type BINDING sequence E description BINDING => ECO:0000305|PubMed:2248959 source Swiss-Prot : SWS_FT_FI2 127) chain B residue 64 type BINDING sequence N description BINDING => ECO:0000305|PubMed:2248959 source Swiss-Prot : SWS_FT_FI2 128) chain B residue 70 type BINDING sequence R description BINDING => ECO:0000305|PubMed:2248959 source Swiss-Prot : SWS_FT_FI2 129) chain A residue 30 type BINDING sequence E description BINDING => ECO:0000305|PubMed:2248959 source Swiss-Prot : SWS_FT_FI2 130) chain A residue 64 type BINDING sequence N description BINDING => ECO:0000305|PubMed:2248959 source Swiss-Prot : SWS_FT_FI2 131) chain A residue 15-38 type prosite sequence GIGKNGDLPWPPLRNEFRYFQRMT description DHFR_1 Dihydrofolate reductase (DHFR) domain signature. GIGkngdLPWpplrnEfryFqrmT source prosite : PS00075 132) chain A residue 22 type catalytic sequence L description 490 source MCSA : MCSA1 133) chain A residue 30 type catalytic sequence E description 490 source MCSA : MCSA1 134) chain B residue 22 type catalytic sequence L description 490 source MCSA : MCSA2 135) chain B residue 30 type catalytic sequence E description 490 source MCSA : MCSA2

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