eF-site ID 5dib-ABCD PDB Code 5dib Chain A, B, C, D click to enlarge Title 2.25 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) Y450L point 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:  MGMELLKHLSQRQYIDGEWVESANKNTRDIINPYNQEVIF TVSEGTKEDAERAILAARRAFESGEWSQETAETRGKKVRA IADKIKEHREALARLETLDTGKTLEESYADMDDIHNVFMY FAGLADKDGGEMIDSPIPDTESKIVKEPVGVVTQITPWNY PLLQASWKIAPALATGCSLVMKPSEITPLTTIRVFELMEE VGFPKGTINLILGAGSEVGDVMSGHKEVDLVSFTGGIETG KHIMKNAANNVTNIALELGGKNPNIIFDDADFELAVDQAL NGGYFHAGQVXSAGSRILVQNSIKDKFEQALIDRVKKIKL GNGFDADTEMGPVISTEHRNKIESYMDVAKAEGATIAVGG KRPDRDDLKDGLFFEPTVITNCDTSMRIVQEEVFGPVVTV EGFETEQEAIQLANDSIYGLAGAVFSKDIGKAQRVANKLK LGTVWINDFHPLFAQAPWGGYKQSGIGRELGKEGLEEYLV SKHILTNTNPQLVNWFSK B:  MELLKHLSQRQYIDGEWVESANKNTRDIINPYNQEVIFTV SEGTKEDAERAILAARRAFESGEWSQETAETRGKKVRAIA DKIKEHREALARLETLDTGKTLEESYADMDDIHNVFMYFA GLADKDGGEMIDSPIPDTESKIVKEPVGVVTQITPWNYPL LQASWKIAPALATGCSLVMKPSEITPLTTIRVFELMEEVG FPKGTINLILGAGSEVGDVMSGHKEVDLVSFTGGIETGKH IMKNAANNVTNIALELGGKNPNIIFDDADFELAVDQALNG GYFHAGQVXSAGSRILVQNSIKDKFEQALIDRVKKIKLGN GFDADTEMGPVISTEHRNKIESYMDVAKAEGATIAVGGKR PDRDDLKDGLFFEPTVITNCDTSMRIVQEEVFGPVVTVEG FETEQEAIQLANDSIYGLAGAVFSKDIGKAQRVANKLKLG TVWINDFHPLFAQAPWGGYKQSGIGRELGKEGLEEYLVSK HILTNTNPQLVNWFSK C:  MGMELLKHLSQRQYIDGEWVESANKNTRDIINPYNQEVIF TVSEGTKEDAERAILAARRAFESGEWSQETAETRGKKVRA IADKIKEHREALARLETLDTGKTLEESYADMDDIHNVFMY FAGLADKDGGEMIDSPIPDTESKIVKEPVGVVTQITPWNY PLLQASWKIAPALATGCSLVMKPSEITPLTTIRVFELMEE VGFPKGTINLILGAGSEVGDVMSGHKEVDLVSFTGGIETG KHIMKNAANNVTNIALELGGKNPNIIFDDADFELAVDQAL NGGYFHAGQVXSAGSRILVQNSIKDKFEQALIDRVKKIKL GNGFDADTEMGPVISTEHRNKIESYMDVAKAEGATIAVGG KRPDRDDLKDGLFFEPTVITNCDTSMRIVQEEVFGPVVTV EGFETEQEAIQLANDSIYGLAGAVFSKDIGKAQRVANKLK LGTVWINDFHPLFAQAPWGGYKQSGIGRELGKEGLEEYLV SKHILTNTNPQLVNWFSK D:  MELLKHLSQRQYIDGEWVESANKNTRDIINPYNQEVIFTV SEGTKEDAERAILAARRAFESGEWSQETAETRGKKVRAIA DKIKEHREALARLETLDTGKTLEESYADMDDIHNVFMYFA GLADKDGGEMIDSPIPDTESKIVKEPVGVVTQITPWNYPL LQASWKIAPALATGCSLVMKPSEITPLTTIRVFELMEEVG FPKGTINLILGAGSEVGDVMSGHKEVDLVSFTGGIETGKH IMKNAANNVTNIALELGGKNPNIIFDDADFELAVDQALNG GYFHAGQVXSAGSRILVQNSIKDKFEQALIDRVKKIKLGN GFDADTEMGPVISTEHRNKIESYMDVAKAEGATIAVGGKR PDRDDLKDGLFFEPTVITNCDTSMRIVQEEVFGPVVTVEG FETEQEAIQLANDSIYGLAGAVFSKDIGKAQRVANKLKLG TVWINDFHPLFAQAPWGGYKQSGIGRELGKEGLEEYLVSK HILTNTNPQLVNWFSK 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 180 type sequence K description binding site for residue NAD A 501 source : AC1 7) chain A residue 182 type sequence S description binding site for residue NAD A 501 source : AC1 8) chain A residue 183 type sequence E description binding site for residue NAD A 501 source : AC1 9) chain A residue 213 type sequence G description binding site for residue NAD A 501 source : AC1 10) chain A residue 217 type sequence G description binding site for residue NAD A 501 source : AC1 11) chain A residue 218 type sequence D description binding site for residue NAD A 501 source : AC1 12) chain A residue 231 type sequence F description binding site for residue NAD A 501 source : AC1 13) chain A residue 233 type sequence G description binding site for residue NAD A 501 source : AC1 14) chain A residue 234 type sequence G description binding site for residue NAD A 501 source : AC1 15) chain A residue 237 type sequence T description binding site for residue NAD A 501 source : AC1 16) chain A residue 240 type sequence H description binding site for residue NAD A 501 source : AC1 17) chain A residue 241 type sequence I description binding site for residue NAD A 501 source : AC1 18) chain A residue 256 type sequence L description binding site for residue NAD A 501 source : AC1 19) chain A residue 257 type sequence G description binding site for residue NAD A 501 source : AC1 20) chain A residue 289 type sequence X description binding site for residue NAD A 501 source : AC1 21) chain A residue 339 type sequence K description binding site for residue NAD A 501 source : AC1 22) chain A residue 390 type sequence E description binding site for residue NAD A 501 source : AC1 23) chain A residue 392 type sequence F description binding site for residue NAD A 501 source : AC1 24) chain A residue 29 type sequence I description binding site for residue NA A 502 source : AC2 25) chain A residue 97 type sequence D description binding site for residue NA A 502 source : AC2 26) chain A residue 184 type sequence I description binding site for residue NA A 502 source : AC2 27) chain A residue 185 type sequence T description binding site for residue NA A 502 source : AC2 28) chain A residue 8 type sequence S description binding site for residue EPE A 503 source : AC3 29) chain A residue 17 type sequence W description binding site for residue EPE A 503 source : AC3 30) chain A residue 191 type sequence R description binding site for residue EPE A 503 source : AC3 31) chain A residue 194 type sequence E description binding site for residue EPE A 503 source : AC3 32) chain A residue 198 type sequence E description binding site for residue EPE A 503 source : AC3 33) chain B residue 266 type sequence D description binding site for residue EPE A 503 source : AC3 34) chain B residue 267 type sequence D description binding site for residue EPE A 503 source : AC3 35) chain B residue 425 type sequence K description binding site for residue EPE A 503 source : AC3 36) chain A residue 266 type sequence D description binding site for residue EPE A 504 source : AC4 37) chain A residue 267 type sequence D description binding site for residue EPE A 504 source : AC4 38) chain A residue 425 type sequence K description binding site for residue EPE A 504 source : AC4 39) chain B residue 8 type sequence S description binding site for residue EPE A 504 source : AC4 40) chain B residue 191 type sequence R description binding site for residue EPE A 504 source : AC4 41) chain B residue 194 type sequence E description binding site for residue EPE A 504 source : AC4 42) chain B residue 198 type sequence E description binding site for residue EPE A 504 source : AC4 43) chain A residue 249 type sequence V description binding site for residue NA A 505 source : AC5 44) chain B residue 460 type sequence K description binding site for residue NA A 505 source : AC5 45) chain B residue 463 type sequence G description binding site for residue NA 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 255 type sequence E description binding site for residue NAD B 501 source : AC6 63) chain B residue 256 type sequence L description binding site for residue NAD B 501 source : AC6 64) chain B residue 257 type sequence G description binding site for residue NAD B 501 source : AC6 65) chain B residue 289 type sequence X description binding site for residue NAD B 501 source : AC6 66) chain B residue 339 type sequence K description binding site for residue NAD B 501 source : AC6 67) chain B residue 390 type sequence E description binding site for residue NAD B 501 source : AC6 68) chain B residue 392 type sequence F description binding site for residue NAD B 501 source : AC6 69) chain B residue 29 type sequence I description binding site for residue NA B 502 source : AC7 70) chain B residue 97 type sequence D description binding site for residue NA B 502 source : AC7 71) chain B residue 184 type sequence I description binding site for residue NA B 502 source : AC7 72) chain C residue 153 type sequence I description binding site for residue NAD C 501 source : AC8 73) chain C residue 154 type sequence T description binding site for residue NAD C 501 source : AC8 74) chain C residue 155 type sequence P description binding site for residue NAD C 501 source : AC8 75) chain C residue 156 type sequence W description binding site for residue NAD C 501 source : AC8 76) chain C residue 157 type sequence N description binding site for residue NAD C 501 source : AC8 77) chain C residue 180 type sequence K description binding site for residue NAD C 501 source : AC8 78) chain C residue 182 type sequence S description binding site for residue NAD C 501 source : AC8 79) chain C residue 183 type sequence E description binding site for residue NAD C 501 source : AC8 80) chain C residue 213 type sequence G description binding site for residue NAD C 501 source : AC8 81) chain C residue 217 type sequence G description binding site for residue NAD C 501 source : AC8 82) chain C residue 231 type sequence F description binding site for residue NAD C 501 source : AC8 83) chain C residue 233 type sequence G description binding site for residue NAD C 501 source : AC8 84) chain C residue 234 type sequence G description binding site for residue NAD C 501 source : AC8 85) chain C residue 237 type sequence T description binding site for residue NAD C 501 source : AC8 86) chain C residue 240 type sequence H description binding site for residue NAD C 501 source : AC8 87) chain C residue 255 type sequence E description binding site for residue NAD C 501 source : AC8 88) chain C residue 257 type sequence G description binding site for residue NAD C 501 source : AC8 89) chain C residue 289 type sequence X description binding site for residue NAD C 501 source : AC8 90) chain C residue 339 type sequence K description binding site for residue NAD C 501 source : AC8 91) chain C residue 390 type sequence E description binding site for residue NAD C 501 source : AC8 92) chain C residue 392 type sequence F description binding site for residue NAD C 501 source : AC8 93) chain D residue 153 type sequence I description binding site for residue NAD D 501 source : AC9 94) chain D residue 154 type sequence T description binding site for residue NAD D 501 source : AC9 95) chain D residue 155 type sequence P description binding site for residue NAD D 501 source : AC9 96) chain D residue 156 type sequence W description binding site for residue NAD D 501 source : AC9 97) chain D residue 157 type sequence N description binding site for residue NAD D 501 source : AC9 98) chain D residue 180 type sequence K description binding site for residue NAD D 501 source : AC9 99) chain D residue 182 type sequence S description binding site for residue NAD D 501 source : AC9 100) chain D residue 183 type sequence E description binding site for residue NAD D 501 source : AC9 101) chain D residue 213 type sequence G description binding site for residue NAD D 501 source : AC9 102) chain D residue 217 type sequence G description binding site for residue NAD D 501 source : AC9 103) chain D residue 218 type sequence D description binding site for residue NAD D 501 source : AC9 104) chain D residue 231 type sequence F description binding site for residue NAD D 501 source : AC9 105) chain D residue 233 type sequence G description binding site for residue NAD D 501 source : AC9 106) chain D residue 234 type sequence G description binding site for residue NAD D 501 source : AC9 107) chain D residue 237 type sequence T description binding site for residue NAD D 501 source : AC9 108) chain D residue 240 type sequence H description binding site for residue NAD D 501 source : AC9 109) chain D residue 241 type sequence I description binding site for residue NAD D 501 source : AC9 110) chain D residue 255 type sequence E description binding site for residue NAD D 501 source : AC9 111) chain D residue 256 type sequence L description binding site for residue NAD D 501 source : AC9 112) chain D residue 257 type sequence G description binding site for residue NAD D 501 source : AC9 113) chain D residue 289 type sequence X description binding site for residue NAD D 501 source : AC9 114) chain D residue 339 type sequence K description binding site for residue NAD D 501 source : AC9 115) chain D residue 390 type sequence E description binding site for residue NAD D 501 source : AC9 116) chain D residue 392 type sequence F description binding site for residue NAD D 501 source : AC9 117) chain A residue 282-293 type prosite sequence YFHAGQVXSAGS description ALDEHYDE_DEHYDR_CYS Aldehyde dehydrogenases cysteine active site. YfHAGQVCSAGS source prosite : PS00070 118) 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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