eF-site ID 5ez4-ABCD PDB Code 5ez4 Chain A, B, C, D click to enlarge Title 2.11 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) P449M/Y450L double mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289 Classification OXIDOREDUCTASE Compound Betaine aldehyde dehydrogenase Source Staphylococcus aureus (Q9L4P8_STAAU) Sequence A:  MELLKHLSQRQYIDGEWVESANKNTRDIINPYNQEVIFTV SEGTKEDAERAILAARRAFESGEWSQETAETRGKKVRAIA DKIKEHREALARLETLDTGKTLEESYADMDDIHNVFMYFA GLADKDGGEMIDSPIPDTESKIVKEPVGVVTQITPWNYPL LQASWKIAPALATGCSLVMKPSEITPLTTIRVFELMEEVG FPKGTINLILGAGSEVGDVMSGHKEVDLVSFTGGIETGKH IMKNAANNVTNIALELGGKNPNIIFDDADFELAVDQALNG GYFHAGQVXSAGSRILVQNSIKDKFEQALIDRVKKIKLGN GFDADTEMGPVISTEHRNKIESYMDVAKAEGATIAVGGKR PDRDDLKDGLFFEPTVITNCDTSMRIVQEEVFGPVVTVEG FETEQEAIQLANDSIYGLAGAVFSKDIGKAQRVANKLKLG TVWINDFHMLFAQAPWGGYKQSGIGRELGKEGLEEYLVSK HILTNTNPQLVNWFSK B:  ELLKHLSQRQYIDGEWVESANKNTRDIINPYNQEVIFTVS EGTKEDAERAILAARRAFESGEWSQETAETRGKKVRAIAD KIKEHREALARLETLDTGKTLEESYADMDDIHNVFMYFAG LADKDGGEMIDSPIPDTESKIVKEPVGVVTQITPWNYPLL QASWKIAPALATGCSLVMKPSEITPLTTIRVFELMEEVGF PKGTINLILGAGSEVGDVMSGHKEVDLVSFTGGIETGKHI MKNAANNVTNIALELGGKNPNIIFDDADFELAVDQALNGG YFHAGQVXSAGSRILVQNSIKDKFEQALIDRVKKIKLGNG FDADTEMGPVISTEHRNKIESYMDVAKAEGATIAVGGKRP DRDDLKDGLFFEPTVITNCDTSMRIVQEEVFGPVVTVEGF ETEQEAIQLANDSIYGLAGAVFSKDIGKAQRVANKLKLGT VWINDFHMLFAQAPWGGYKQSGIGRELGKEGLEEYLVSKH ILTNTNPQLVNWFSK C:  QGMELLKHLSQRQYIDGEWVESANKNTRDIINPYNQEVIF TVSEGTKEDAERAILAARRAFESGEWSQETAETRGKKVRA IADKIKEHREALARLETLDTGKTLEESYADMDDIHNVFMY FAGLADKDGGEMIDSPIPDTESKIVKEPVGVVTQITPWNY PLLQASWKIAPALATGCSLVMKPSEITPLTTIRVFELMEE VGFPKGTINLILGAGSEVGDVMSGHKEVDLVSFTGGIETG KHIMKNAANNVTNIALELGGKNPNIIFDDADFELAVDQAL NGGYFHAGQVXSAGSRILVQNSIKDKFEQALIDRVKKIKL GNGFDADTEMGPVISTEHRNKIESYMDVAKAEGATIAVGG KRPDRDDLKDGLFFEPTVITNCDTSMRIVQEEVFGPVVTV EGFETEQEAIQLANDSIYGLAGAVFSKDIGKAQRVANKLK LGTVWINDFHMLFAQAPWGGYKQSGIGRELGKEGLEEYLV SKHILTNTNPQLVNWFSK D:  LKHLSQRQYIDGEWVESANKNTRDIINPYNQEVIFTVSEG TKEDAERAILAARRAFESGEWSQETAETRGKKVRAIADKI KEHREALARLETLDTGKTLEESYADMDDIHNVFMYFAGLA DKDGGEMIDSPIPDTESKIVKEPVGVVTQITPWNYPLLQA SWKIAPALATGCSLVMKPSEITPLTTIRVFELMEEVGFPK GTINLILGAGSEVGDVMSGHKEVDLVSFTGGIETGKHIMK NAANNVTNIALELGGKNPNIIFDDADFELAVDQALNGGYF HAGQVXSAGSRILVQNSIKDKFEQALIDRVKKIKLGNGFD ADTEMGPVISTEHRNKIESYMDVAKAEGATIAVGGKRPDR DDLKDGLFFEPTVITNCDTSMRIVQEEVFGPVVTVEGFET EQEAIQLANDSIYGLAGAVFSKDIGKAQRVANKLKLGTVW INDFHMLFAQAPWGGYKQSGIGRELGKEGLEEYLVSKHIL TNTNPQLVNWFSK Description Functional site 1) chain A residue 153 type sequence I description binding site for residue NAD A 501 source : AC1 2) chain A residue 154 type sequence T description binding site for residue NAD A 501 source : AC1 3) chain A residue 155 type sequence P description binding site for residue NAD A 501 source : AC1 4) chain A residue 156 type sequence W description binding site for residue NAD A 501 source : AC1 5) chain A residue 157 type sequence N description binding site for residue NAD A 501 source : AC1 6) chain A residue 162 type sequence Q description binding site for residue NAD A 501 source : AC1 7) chain A residue 180 type sequence K description binding site for residue NAD A 501 source : AC1 8) chain A residue 182 type sequence S description binding site for residue NAD A 501 source : AC1 9) chain A residue 183 type sequence E description binding site for residue NAD A 501 source : AC1 10) chain A residue 213 type sequence G description binding site for residue NAD A 501 source : AC1 11) chain A residue 217 type sequence G description binding site for residue NAD A 501 source : AC1 12) chain A residue 218 type sequence D description binding site for residue NAD A 501 source : AC1 13) chain A residue 231 type sequence F description binding site for residue NAD A 501 source : AC1 14) chain A residue 233 type sequence G description binding site for residue NAD A 501 source : AC1 15) chain A residue 234 type sequence G description binding site for residue NAD A 501 source : AC1 16) chain A residue 237 type sequence T description binding site for residue NAD A 501 source : AC1 17) chain A residue 240 type sequence H description binding site for residue NAD A 501 source : AC1 18) chain A residue 241 type sequence I description binding site for residue NAD A 501 source : AC1 19) chain A residue 255 type sequence E description binding site for residue NAD A 501 source : AC1 20) chain A residue 257 type sequence G description binding site for residue NAD A 501 source : AC1 21) chain A residue 289 type sequence X description binding site for residue NAD A 501 source : AC1 22) chain A residue 339 type sequence K description binding site for residue NAD A 501 source : AC1 23) chain A residue 390 type sequence E description binding site for residue NAD A 501 source : AC1 24) chain A residue 392 type sequence F description binding site for residue NAD A 501 source : AC1 25) chain A residue 460 type sequence K description binding site for residue NA A 502 source : AC2 26) chain A residue 463 type sequence G description binding site for residue NA A 502 source : AC2 27) chain B residue 249 type sequence V description binding site for residue NA A 502 source : AC2 28) chain A residue 448 type sequence H description binding site for residue PGE A 503 source : AC3 29) chain A residue 8 type sequence S description binding site for residue EPE A 504 source : AC4 30) chain A residue 17 type sequence W description binding site for residue EPE A 504 source : AC4 31) chain A residue 191 type sequence R description binding site for residue EPE A 504 source : AC4 32) chain A residue 194 type sequence E description binding site for residue EPE A 504 source : AC4 33) chain A residue 197 type sequence E description binding site for residue EPE A 504 source : AC4 34) chain A residue 198 type sequence E description binding site for residue EPE A 504 source : AC4 35) chain B residue 266 type sequence D description binding site for residue EPE A 504 source : AC4 36) chain B residue 267 type sequence D description binding site for residue EPE A 504 source : AC4 37) chain B residue 425 type sequence K description binding site for residue EPE A 504 source : AC4 38) chain A residue 492 type sequence N description binding site for residue EPE A 505 source : AC5 39) chain A residue 493 type sequence W description binding site for residue EPE A 505 source : AC5 40) chain A residue 494 type sequence F description binding site for residue EPE A 505 source : AC5 41) chain A residue 495 type sequence S description binding site for residue EPE A 505 source : AC5 42) chain A residue 496 type sequence K description binding site for residue EPE A 505 source : AC5 43) chain B residue 324 type sequence A description binding site for residue EPE A 505 source : AC5 44) chain B residue 326 type sequence T description binding site for residue EPE A 505 source : AC5 45) chain B residue 327 type sequence E description binding site for residue EPE A 505 source : AC5 46) chain B residue 153 type sequence I description binding site for residue NAD B 501 source : AC6 47) chain B residue 154 type sequence T description binding site for residue NAD B 501 source : AC6 48) chain B residue 155 type sequence P description binding site for residue NAD B 501 source : AC6 49) chain B residue 156 type sequence W description binding site for residue NAD B 501 source : AC6 50) chain B residue 157 type sequence N description binding site for residue NAD B 501 source : AC6 51) chain B residue 180 type sequence K description binding site for residue NAD B 501 source : AC6 52) chain B residue 182 type sequence S description binding site for residue NAD B 501 source : AC6 53) chain B residue 183 type sequence E description binding site for residue NAD B 501 source : AC6 54) chain B residue 213 type sequence G description binding site for residue NAD B 501 source : AC6 55) chain B residue 217 type sequence G description binding site for residue NAD B 501 source : AC6 56) chain B residue 218 type sequence D description binding site for residue NAD B 501 source : AC6 57) chain B residue 231 type sequence F description binding site for residue NAD B 501 source : AC6 58) chain B residue 233 type sequence G description binding site for residue NAD B 501 source : AC6 59) chain B residue 234 type sequence G description binding site for residue NAD B 501 source : AC6 60) chain B residue 237 type sequence T description binding site for residue NAD B 501 source : AC6 61) chain B residue 240 type sequence H description binding site for residue NAD B 501 source : AC6 62) chain B residue 241 type sequence I description binding site for residue NAD B 501 source : AC6 63) chain B residue 255 type sequence E description binding site for residue NAD B 501 source : AC6 64) chain B residue 256 type sequence L description binding site for residue NAD B 501 source : AC6 65) chain B residue 257 type sequence G description binding site for residue NAD B 501 source : AC6 66) chain B residue 289 type sequence X description binding site for residue NAD B 501 source : AC6 67) chain B residue 336 type sequence H description binding site for residue NAD B 501 source : AC6 68) chain B residue 339 type sequence K description binding site for residue NAD B 501 source : AC6 69) chain B residue 390 type sequence E description binding site for residue NAD B 501 source : AC6 70) chain B residue 392 type sequence F description binding site for residue NAD B 501 source : AC6 71) chain A residue 249 type sequence V description binding site for residue NA B 502 source : AC7 72) chain B residue 460 type sequence K description binding site for residue NA B 502 source : AC7 73) chain B residue 463 type sequence G description binding site for residue NA B 502 source : AC7 74) chain B residue 448 type sequence H description binding site for residue PGE B 503 source : AC8 75) chain A residue 266 type sequence D description binding site for residue EPE B 504 source : AC9 76) chain A residue 425 type sequence K description binding site for residue EPE B 504 source : AC9 77) chain B residue 8 type sequence S description binding site for residue EPE B 504 source : AC9 78) chain B residue 17 type sequence W description binding site for residue EPE B 504 source : AC9 79) chain B residue 191 type sequence R description binding site for residue EPE B 504 source : AC9 80) chain B residue 194 type sequence E description binding site for residue EPE B 504 source : AC9 81) chain B residue 198 type sequence E description binding site for residue EPE B 504 source : AC9 82) chain A residue 103 type sequence E description binding site for residue EPE B 505 source : AD1 83) chain A residue 324 type sequence A description binding site for residue EPE B 505 source : AD1 84) chain A residue 326 type sequence T description binding site for residue EPE B 505 source : AD1 85) chain A residue 327 type sequence E description binding site for residue EPE B 505 source : AD1 86) chain B residue 492 type sequence N description binding site for residue EPE B 505 source : AD1 87) chain B residue 493 type sequence W description binding site for residue EPE B 505 source : AD1 88) chain B residue 494 type sequence F description binding site for residue EPE B 505 source : AD1 89) chain B residue 495 type sequence S description binding site for residue EPE B 505 source : AD1 90) chain B residue 496 type sequence K description binding site for residue EPE B 505 source : AD1 91) chain C residue 153 type sequence I description binding site for residue NAD C 501 source : AD2 92) chain C residue 154 type sequence T description binding site for residue NAD C 501 source : AD2 93) chain C residue 155 type sequence P description binding site for residue NAD C 501 source : AD2 94) chain C residue 156 type sequence W description binding site for residue NAD C 501 source : AD2 95) chain C residue 157 type sequence N description binding site for residue NAD C 501 source : AD2 96) chain C residue 180 type sequence K description binding site for residue NAD C 501 source : AD2 97) chain C residue 182 type sequence S description binding site for residue NAD C 501 source : AD2 98) chain C residue 183 type sequence E description binding site for residue NAD C 501 source : AD2 99) chain C residue 213 type sequence G description binding site for residue NAD C 501 source : AD2 100) chain C residue 217 type sequence G description binding site for residue NAD C 501 source : AD2 101) chain C residue 218 type sequence D description binding site for residue NAD C 501 source : AD2 102) chain C residue 231 type sequence F description binding site for residue NAD C 501 source : AD2 103) chain C residue 233 type sequence G description binding site for residue NAD C 501 source : AD2 104) chain C residue 234 type sequence G description binding site for residue NAD C 501 source : AD2 105) chain C residue 237 type sequence T description binding site for residue NAD C 501 source : AD2 106) chain C residue 240 type sequence H description binding site for residue NAD C 501 source : AD2 107) chain C residue 241 type sequence I description binding site for residue NAD C 501 source : AD2 108) chain C residue 255 type sequence E description binding site for residue NAD C 501 source : AD2 109) chain C residue 257 type sequence G description binding site for residue NAD C 501 source : AD2 110) chain C residue 289 type sequence X description binding site for residue NAD C 501 source : AD2 111) chain C residue 339 type sequence K description binding site for residue NAD C 501 source : AD2 112) chain C residue 390 type sequence E description binding site for residue NAD C 501 source : AD2 113) chain C residue 392 type sequence F description binding site for residue NAD C 501 source : AD2 114) chain C residue 460 type sequence K description binding site for residue NA C 502 source : AD3 115) chain C residue 463 type sequence G description binding site for residue NA C 502 source : AD3 116) chain D residue 249 type sequence V description binding site for residue NA C 502 source : AD3 117) chain C residue 342 type sequence S description binding site for residue PGE C 504 source : AD5 118) chain C residue 343 type sequence Y description binding site for residue PGE C 504 source : AD5 119) chain C residue 346 type sequence V description binding site for residue PGE C 504 source : AD5 120) chain C residue 385 type sequence R description binding site for residue PGE C 504 source : AD5 121) chain D residue 247 type sequence N description binding site for residue PGE C 504 source : AD5 122) chain B residue 362 type sequence D description binding site for residue EPE C 505 source : AD6 123) chain C residue 492 type sequence N description binding site for residue EPE C 505 source : AD6 124) chain C residue 493 type sequence W description binding site for residue EPE C 505 source : AD6 125) chain C residue 494 type sequence F description binding site for residue EPE C 505 source : AD6 126) chain C residue 495 type sequence S description binding site for residue EPE C 505 source : AD6 127) chain C residue 496 type sequence K description binding site for residue EPE C 505 source : AD6 128) chain D residue 103 type sequence E description binding site for residue EPE C 505 source : AD6 129) chain D residue 324 type sequence A description binding site for residue EPE C 505 source : AD6 130) chain D residue 326 type sequence T description binding site for residue EPE C 505 source : AD6 131) chain D residue 153 type sequence I description binding site for residue NAD D 501 source : AD7 132) chain D residue 154 type sequence T description binding site for residue NAD D 501 source : AD7 133) chain D residue 155 type sequence P description binding site for residue NAD D 501 source : AD7 134) chain D residue 156 type sequence W description binding site for residue NAD D 501 source : AD7 135) chain D residue 157 type sequence N description binding site for residue NAD D 501 source : AD7 136) chain D residue 162 type sequence Q description binding site for residue NAD D 501 source : AD7 137) chain D residue 180 type sequence K description binding site for residue NAD D 501 source : AD7 138) chain D residue 182 type sequence S description binding site for residue NAD D 501 source : AD7 139) chain D residue 183 type sequence E description binding site for residue NAD D 501 source : AD7 140) chain D residue 213 type sequence G description binding site for residue NAD D 501 source : AD7 141) chain D residue 217 type sequence G description binding site for residue NAD D 501 source : AD7 142) chain D residue 218 type sequence D description binding site for residue NAD D 501 source : AD7 143) chain D residue 231 type sequence F description binding site for residue NAD D 501 source : AD7 144) chain D residue 233 type sequence G description binding site for residue NAD D 501 source : AD7 145) chain D residue 234 type sequence G description binding site for residue NAD D 501 source : AD7 146) chain D residue 237 type sequence T description binding site for residue NAD D 501 source : AD7 147) chain D residue 240 type sequence H description binding site for residue NAD D 501 source : AD7 148) chain D residue 241 type sequence I description binding site for residue NAD D 501 source : AD7 149) chain D residue 255 type sequence E description binding site for residue NAD D 501 source : AD7 150) chain D residue 256 type sequence L description binding site for residue NAD D 501 source : AD7 151) chain D residue 257 type sequence G description binding site for residue NAD D 501 source : AD7 152) chain D residue 289 type sequence X description binding site for residue NAD D 501 source : AD7 153) chain D residue 336 type sequence H description binding site for residue NAD D 501 source : AD7 154) chain D residue 339 type sequence K description binding site for residue NAD D 501 source : AD7 155) chain D residue 390 type sequence E description binding site for residue NAD D 501 source : AD7 156) chain D residue 392 type sequence F description binding site for residue NAD D 501 source : AD7 157) chain C residue 249 type sequence V description binding site for residue NA D 502 source : AD8 158) chain D residue 460 type sequence K description binding site for residue NA D 502 source : AD8 159) chain D residue 463 type sequence G description binding site for residue NA D 502 source : AD8 160) chain D residue 158 type sequence Y description binding site for residue PGE D 503 source : AD9 161) chain D residue 448 type sequence H description binding site for residue PGE D 503 source : AD9 162) chain A residue 282-293 type prosite sequence YFHAGQVXSAGS description ALDEHYDE_DEHYDR_CYS Aldehyde dehydrogenases cysteine active site. YfHAGQVCSAGS source prosite : PS00070 163) chain A residue 254-261 type prosite sequence LELGGKNP description ALDEHYDE_DEHYDR_GLU Aldehyde dehydrogenases glutamic acid active site. LELGGKNP source prosite : PS00687

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