Structure of PDB 8a6t Chain E Binding Site BS07

Receptor Information
>8a6t Chain E (length=630) Species: 2325 (Thermoanaerobacter kivui) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVKLKSIQELENLREKIKEAKKKEKIVIRICGGTGCRASGSLAVRDELVK
VLKREGFANVDVNLSSDCLENTSEVHVKMTGCQGFCAQGPLMTIEPLGVF
YVGVKPEDVEEIVEKSIKKNEIIERLLYHDPATGKTYVKRDENPFYAKQT
RLVLKHCGTVDPASVYDYIAEGGYSAIAKALTMDRKQIIDEVIKSGLRGR
GGAGFPTGEKWLGAYKNQSPKKYIICNGDEGDPGAFMDRSVMEGDPHKVI
EGMMIGAYAIGSDEGYIYVRAEYPLAVQMLRKAIEECEKLGLLGDNILGT
GFSFRLHVREGAGAFVCGESTALTYSIEGKRGMPRVRPPRTNECGLWEMP
TVLNNVETFACIPEIILNGGEWFASIGTPTSTGTKIFALSGKVNRTGLVE
VPMGLKLRELIFDIGGGIANNKKFKAVQLGGPSGGCVPESQLDLPIDFDS
LSKAGAIMGSGGVVVVDEDTCMVDFAKFFTNFIVEESCGKCIPCREGNKK
MLEILERITEGKGKEGDIELLEELGDVIISASLCGLGKTAPNPVLSTIKH
FRDEYEAHIRDKKCPAGACQALAAYKIDPGKCIGCGKCVKVCPVGAISGE
KKKPHVIDQSKCIKCGACAENCPKGAIYKG
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8a6t Chain E Residue 707 [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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PDB8a6t Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		S320 R337 R340 T341 N342 S433
Binding residue
(residue number reindexed from 1)		S320 R337 R340 T341 N342 S433
Annotation score4
Enzymatic activity
Enzyme Commision number 1.12.1.3: hydrogen dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050583 hydrogen dehydrogenase (NADP+) activity
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:1902600 proton transmembrane transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8a6t, PDBe:8a6t, PDBj:8a6t
PDBsum8a6t
PubMed36811855
UniProtA0A097ATG4

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