Structure of PDB 7bvp Chain B Binding Site BS02

Receptor Information

>7bvp Chain B (length=869) Species: 83333 (Escherichia coli K-12)

MAVTNVAELNALVERVKKAQREYASFTQEQVDKIFRAAALAAADARIPLA
KMAVAESGMGIVEDKVIKNHFASEYIYNAYKDEKTCGVLSEDDTFGTITI
AEPIGIICGIVPTTNPTSTAIFKSLISLKTRNAIIFSPHPRAKDATNKAA
DIVLQAAIAAGAPKDLIGWIDQPSVELSNALMHHPDINLILATGGPGMVK
AAYSSGKPAIGVGAGNTPVVIDETADIKRAVASVLMSKTFDNGVICASEQ
SVVVVDSVYDAVRERFATHGGYLLQGKELKAVQDVILKNGALNAAIVGQP
AYKIAELAGFSVPENTKILIGEVTVVDESEPFAHEKLSPTLAMYRAKDFE
DAVEKAEKLVAMGGIGHTSCLYTDQDNQPARVSYFGQKMKTARILINTPA
SQGGIGDLYNFKLAPSLTLGCGSWGGNSISENVGPKHLINKKTVAKRAEN
MLWHKLPKSIYFRRGSLPIALDEVITDGHKRALIVTDRFLFNNGYADQIT
SVLKAAGVETEVFFEVEADPTLSIVRKGAELANSFKPDVIIALGGGSPMD
AAKIMWVMYEHPETHFEELALRFMDIRKRIYKFPKMGVKAKMIAVTTTSG
TGSEVTPFAVVTDDATGQKYPLADYALTPDMAIVDANLVMDMPKSLCAFG
GLDAVTHAMEAYVSVLASEFSDGQALQALKLLKEYLPASYHEGSKNPVAR
ERVHSAATIAGIAFANAFLGVCHSMAHKLGSQFHIPHGLANALLICNVIR
YNANDNPTKQTAFSQYDRPQARRRYAEIADHLGLSAPGDRTAAKIEKLLA
WLETLKAELGIPKSIREAGVQEADFLANVDKLSEDAFDDQCTGANPRYPL
ISELKQILLDTYYGRDYVE

Ligand information

• Ligand ID: NAD
• InChI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
• SMILES:
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 7bvp Chain B Residue 902

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7bvp Aldehyde-alcohol dehydrogenase undergoes structural transition to form extended spirosomes for substrate channeling.
• Resolution: 3.45 Å
• Binding residue (original residue number in PDB): D487 F489 G546 S547 D550 T598 T601 S603 F608 V610 K619 L646 F714 H737
• Binding residue (residue number reindexed from 1): D487 F489 G546 S547 D550 T598 T601 S603 F608 V610 K619 L646 F714 H737
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 1.1.1.1: alcohol dehydrogenase.
  1.2.1.10: acetaldehyde dehydrogenase (acetylating).

Gene Ontology

Molecular Function

• GO:0004022 alcohol dehydrogenase (NAD+) activity
• GO:0005515 protein binding
• GO:0008198 ferrous iron binding
• GO:0008774 acetaldehyde dehydrogenase (acetylating) activity
• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
• GO:0018455 alcohol dehydrogenase [NAD(P)+] activity
• GO:0042802 identical protein binding
• GO:0046872 metal ion binding

Biological Process

• GO:0006066 alcohol metabolic process
• GO:0006115 ethanol biosynthetic process
• GO:0006979 response to oxidative stress
• GO:0015976 carbon utilization
• GO:0019664 mixed acid fermentation
• GO:0051260 protein homooligomerization

Cellular Component

• GO:0005829 cytosol
• GO:0016020 membrane

External links

• PDB: RCSB:7bvp, PDBe:7bvp, PDBj:7bvp
• PDBsum: 7bvp
• PubMed: 32523125
• UniProt: P0A9Q7|ADHE_ECOLI Bifunctional aldehyde-alcohol dehydrogenase AdhE (Gene Name=adhE)