Structure of PDB 3l8k Chain B Binding Site BS01

Receptor Information
>3l8k Chain B (length=455) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLKYDVVVIGAGGAGYHGAFRLAKAKYNVLMADPKGELGGNCLYSGCVPS
KTVREVIQTAWRLTNIAIPLDFSTVQDRKDYVQELRFKQHKRNMSQYETL
TFYKGYVKIKDPTHVIVKTDEGKEIEAETRYMIIASGAETAKLRLPGVEY
CLTSDDIFGYKTSFRKLPQDMVIIGAGYIGLEIASIFRLMGVQTHIIEML
DRALITLEDQDIVNTLLSILKLNIKFNSPVTEVKKIKDDEYEVIYSTKDG
SKKSIFTNSVVLAAGRRPVIPEGAREIGLSISKTGIVVDETMKTNIPNVF
ATGDANGLAPYYHAAVRMSIAAANNIMANGMPVDYVDVKSIPVTIYTIPS
LSYVGILPSKARKMGIEIVEAEYNMEEDVSAQIYGQKEGVLKLIFERGSM
RLIGAWMIGVHSQYLINELGLAVAYGLNAKQLASFAEQHPSTNEIISYTA
RKVIE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
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)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3l8k Chain B Residue 465 [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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PDB3l8k Crystal structure of a dihydrolipoyl dehydrogenase from Sulfolobus solfataricus
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I8 G9 G11 A13 A31 D32 P33 K34 G39 N40 Y108 V109 S138 G139 G305
Binding residue
(residue number reindexed from 1)		I9 G10 G12 A14 A32 D33 P34 K35 G40 N41 Y106 V107 S136 G137 G303
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G12 L37 C41 C46 S49 I70 Y180 E184 V318 E439 H441 E446
Catalytic site (residue number reindexed from 1) G13 L38 C42 C47 S50 I68 Y178 E182 V316 E437 H439 E444
Enzyme Commision number 1.8.1.4: dihydrolipoyl dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004148 dihydrolipoyl dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:3l8k, PDBe:3l8k, PDBj:3l8k
PDBsum3l8k
PubMed
UniProtQ97XZ3

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