eF-site ID 2ipg-AB PDB Code 2ipg Chain A, B click to enlarge Title Crystal structure of 17alpha-hydroxysteroid dehydrogenase mutant K31A in complex with NADP+ and epi-testosterone Classification OXIDOREDUCTASE Compound 3(17)alpha-hydroxysteroid dehydrogenase Source (AK1CL_MOUSE) Sequence A:  CHCVILNDGNFIPVLGFGTALPLECPASKAKELTKIAIDA GFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSK VWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKP GEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIG VSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLD FCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSM AKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVF EFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY B:  CHCVILNDGNFIPVLGFGTALPLECPASKAKELTKIAIDA GFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSK VWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKP GEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIG VSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLD FCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSM AKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVF EFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY Description Functional site 1) chain A residue 22 type sequence G description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 2) chain A residue 23 type sequence T description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 3) chain A residue 24 type sequence A description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 4) chain A residue 50 type sequence D description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 5) chain A residue 55 type sequence Y description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 6) chain A residue 84 type sequence K description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 7) chain A residue 117 type sequence H description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 8) chain A residue 166 type sequence S description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 9) chain A residue 167 type sequence N description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 10) chain A residue 190 type sequence Q description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 11) chain A residue 216 type sequence Y description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 12) chain A residue 217 type sequence G description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 13) chain A residue 218 type sequence V description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 14) chain A residue 219 type sequence L description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 15) chain A residue 220 type sequence G description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 16) chain A residue 221 type sequence T description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 17) chain A residue 222 type sequence Q description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 18) chain A residue 224 type sequence Y description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 19) chain A residue 236 type sequence L description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 20) chain A residue 253 type sequence A description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 21) chain A residue 269 type sequence N description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 22) chain A residue 270 type sequence T description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 23) chain A residue 271 type sequence S description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 24) chain A residue 272 type sequence L description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 25) chain A residue 273 type sequence K description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 26) chain A residue 276 type sequence R description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 27) chain A residue 279 type sequence E description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 28) chain A residue 280 type sequence N description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 29) chain A residue 306 type sequence I description BINDING SITE FOR RESIDUE NAP A 1 source : AC1 30) chain B residue 22 type sequence G description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 31) chain B residue 23 type sequence T description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 32) chain B residue 24 type sequence A description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 33) chain B residue 50 type sequence D description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 34) chain B residue 55 type sequence Y description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 35) chain B residue 84 type sequence K description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 36) chain B residue 117 type sequence H description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 37) chain B residue 166 type sequence S description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 38) chain B residue 167 type sequence N description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 39) chain B residue 190 type sequence Q description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 40) chain B residue 216 type sequence Y description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 41) chain B residue 217 type sequence G description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 42) chain B residue 218 type sequence V description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 43) chain B residue 219 type sequence L description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 44) chain B residue 220 type sequence G description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 45) chain B residue 221 type sequence T description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 46) chain B residue 222 type sequence Q description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 47) chain B residue 224 type sequence Y description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 48) chain B residue 236 type sequence L description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 49) chain B residue 253 type sequence A description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 50) chain B residue 269 type sequence N description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 51) chain B residue 270 type sequence T description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 52) chain B residue 271 type sequence S description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 53) chain B residue 272 type sequence L description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 54) chain B residue 273 type sequence K description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 55) chain B residue 276 type sequence R description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 56) chain B residue 279 type sequence E description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 57) chain B residue 280 type sequence N description BINDING SITE FOR RESIDUE NAP B 2 source : AC2 58) chain A residue 25 type sequence L description BINDING SITE FOR RESIDUE FFA A 3 source : AC3 59) chain A residue 27 type sequence L description BINDING SITE FOR RESIDUE FFA A 3 source : AC3 60) chain A residue 55 type sequence Y description BINDING SITE FOR RESIDUE FFA A 3 source : AC3 61) chain A residue 117 type sequence H description BINDING SITE FOR RESIDUE FFA A 3 source : AC3 62) chain A residue 118 type sequence Y description BINDING SITE FOR RESIDUE FFA A 3 source : AC3 63) chain A residue 129 type sequence F description BINDING SITE FOR RESIDUE FFA A 3 source : AC3 64) chain A residue 227 type sequence W description BINDING SITE FOR RESIDUE FFA A 3 source : AC3 65) chain B residue 25 type sequence L description BINDING SITE FOR RESIDUE FFA B 4 source : AC4 66) chain B residue 27 type sequence L description BINDING SITE FOR RESIDUE FFA B 4 source : AC4 67) chain B residue 55 type sequence Y description BINDING SITE FOR RESIDUE FFA B 4 source : AC4 68) chain B residue 117 type sequence H description BINDING SITE FOR RESIDUE FFA B 4 source : AC4 69) chain B residue 118 type sequence Y description BINDING SITE FOR RESIDUE FFA B 4 source : AC4 70) chain B residue 224 type sequence Y description BINDING SITE FOR RESIDUE FFA B 4 source : AC4 71) chain B residue 227 type sequence W description BINDING SITE FOR RESIDUE FFA B 4 source : AC4 72) chain A residue 29 type sequence C description BINDING SITE FOR RESIDUE BME A 324 source : AC5 73) chain A residue 143 type sequence D description BINDING SITE FOR RESIDUE BME A 325 source : AC6 74) chain A residue 144 type sequence L description BINDING SITE FOR RESIDUE BME A 325 source : AC6 75) chain A residue 145 type sequence C description BINDING SITE FOR RESIDUE BME A 325 source : AC6 76) chain A residue 175 type sequence M description BINDING SITE FOR RESIDUE BME A 325 source : AC6 77) chain B residue 28 type sequence E description BINDING SITE FOR RESIDUE BME B 324 source : AC7 78) chain B residue 29 type sequence C description BINDING SITE FOR RESIDUE BME B 324 source : AC7 79) chain B residue 145 type sequence C description BINDING SITE FOR RESIDUE BME B 325 source : AC8 80) chain A residue 273 type sequence K description BINDING SITE FOR RESIDUE EDO A 326 source : AC9 81) chain A residue 276 type sequence R description BINDING SITE FOR RESIDUE EDO A 326 source : AC9 82) chain B residue 12 type sequence D description BINDING SITE FOR RESIDUE EDO B 326 source : BC1 83) chain B residue 184 type sequence Y description BINDING SITE FOR RESIDUE EDO B 326 source : BC1 84) chain B residue 185 type sequence K description BINDING SITE FOR RESIDUE EDO B 326 source : BC1 85) chain A residue 12 type sequence D description BINDING SITE FOR RESIDUE EDO A 327 source : BC2 86) chain A residue 184 type sequence Y description BINDING SITE FOR RESIDUE EDO A 327 source : BC2 87) chain A residue 185 type sequence K description BINDING SITE FOR RESIDUE EDO A 327 source : BC2 88) chain A residue 55 type ACT_SITE sequence Y description Proton donor source Swiss-Prot : SWS_FT_FI1 89) chain B residue 55 type ACT_SITE sequence Y description Proton donor source Swiss-Prot : SWS_FT_FI1 90) chain A residue 84 type SITE sequence K description Lowers pKa of active site Tyr => ECO:0000250 source Swiss-Prot : SWS_FT_FI4 91) chain B residue 84 type SITE sequence K description Lowers pKa of active site Tyr => ECO:0000250 source Swiss-Prot : SWS_FT_FI4 92) chain A residue 151-168 type prosite sequence MEKCKDAGLTKSIGVSNF description ALDOKETO_REDUCTASE_2 Aldo/keto reductase family signature 2. MekckdaglTKSIGVSNF source prosite : PS00062 93) chain A residue 20 type BINDING sequence G description BINDING => ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 source Swiss-Prot : SWS_FT_FI2 94) chain A residue 50 type BINDING sequence D description BINDING => ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 source Swiss-Prot : SWS_FT_FI2 95) chain B residue 190 type BINDING sequence Q description BINDING => ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 source Swiss-Prot : SWS_FT_FI2 96) chain B residue 216 type BINDING sequence Y description BINDING => ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 source Swiss-Prot : SWS_FT_FI2 97) chain B residue 270 type BINDING sequence T description BINDING => ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 source Swiss-Prot : SWS_FT_FI2 98) chain A residue 166 type BINDING sequence S description BINDING => ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 source Swiss-Prot : SWS_FT_FI2 99) chain A residue 190 type BINDING sequence Q description BINDING => ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 source Swiss-Prot : SWS_FT_FI2 100) chain A residue 216 type BINDING sequence Y description BINDING => ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 source Swiss-Prot : SWS_FT_FI2 101) chain A residue 270 type BINDING sequence T description BINDING => ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 source Swiss-Prot : SWS_FT_FI2 102) chain B residue 20 type BINDING sequence G description BINDING => ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 source Swiss-Prot : SWS_FT_FI2 103) chain B residue 50 type BINDING sequence D description BINDING => ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 source Swiss-Prot : SWS_FT_FI2 104) chain B residue 166 type BINDING sequence S description BINDING => ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 source Swiss-Prot : SWS_FT_FI2 105) chain A residue 31 type BINDING sequence A description source Swiss-Prot : SWS_FT_FI3 106) chain A residue 117 type BINDING sequence H description source Swiss-Prot : SWS_FT_FI3 107) chain B residue 31 type BINDING sequence A description source Swiss-Prot : SWS_FT_FI3 108) chain B residue 117 type BINDING sequence H description source Swiss-Prot : SWS_FT_FI3

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