Structure of PDB 8hap Chain B Binding Site BS01

Receptor Information
>8hap Chain B (length=466) Species: 111955 (Sulfurisphaera tokodaii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVIEIKSPSNLKVIGTVKRMSKDEVRGEIEEAYKGFETISRMPLYKRTAI
LRKVSEILEREQERLARLLAMEAGKPIKDSRVEVMRASRLFRQAAEEAAI
VLEGKNYRVDAYEYPPGNENRIVISTREPIGVVTAILPFNFPINSFAHKV
APAIAVGNSVVVKPSISTPLSAIEMKKILVEAGLPDSAVRIVTGYSNEIG
DELITHPLVGLITLTGSTQTGLAIASKAVSLGKRIIMELGGSDPIIVLED
ANIDRASSIAVRARYEYAGQNCNAGKRIIVREEIYDKFVKAFKEKVKALK
VGDPLDESTDIGPVINQESVEKLNKALEDAQSKGGNVEVLNKGPETGYFF
PLSLVTNPSLDMLVLKTEIFGPIAPIVSVKSDEEAINIANSTEYGLQSAI
FSNDVNRALKIAKELKFGAIIINDSTRLRWDSLPFGGFKKTGIGREGVRD
TMLEMTENKLIAITLL
Ligand information
Ligand IDATR
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyYPTPYQSAVGGMFN-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
FormulaC10 H16 N5 O13 P3
Name2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBankDB02363
ZINCZINC000013523101
PDB chain8hap Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8hap Crystal structure of thermostable acetaldehyde dehydrogenase from the hyperthermophilic archaeon Sulfolobus tokodaii.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I138 L139 F141 K165 S167 I168 S198 G202 G218 S219 T222 I226
Binding residue
(residue number reindexed from 1)		I136 L137 F139 K163 S165 I166 S196 G200 G216 S217 T220 I224
Annotation score3
Enzymatic activity
Enzyme Commision number 1.2.1.79: succinate-semialdehyde dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0008911 lactaldehyde dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0036243 succinate-semialdehyde dehydrogenase (NADP+) activity

View graph for
Molecular Function
External links
PDB RCSB:8hap, PDBe:8hap, PDBj:8hap
PDBsum8hap
PubMed37227376
UniProtQ976X5

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