Structure of PDB 8oh5 Chain K Binding Site BS06

Receptor Information
>8oh5 Chain K (length=584) Species: 1123288 (Sporomusa ovata DSM 2662) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVRVGLGSCGIAAGGRKVMDRLAQEIKNHGKEIELLPTGCIGMCFYEPI
VDVFDGDKVYSYANVTADMATEIFNSHIIGGQPLTQYIVSTTEKPYTILA
KQVRIALRNCGVIDPENVDEYKANDGYKALSKALKEMTPEEVIEEIKVAG
LRGRGGAGFPTWFKWNAARQSKGEIKYVVCNADEGDPGAFMDRSVLEGDP
HALLEGMAICGYAIGANEGHIYCRAEYPLAIKRLEIAIADAKQRNLLGKN
IMGTNFSFDMKIKKGAGAFVCGEETALIASLEGERGMPRLKPPFPAQSGF
WGKPTNINNVETFANVPWIMYNGGSAYAAYGTEKSKGTKVFALAGKIKNG
GLVEVPMGMSLREVIYDIGGGILNDREFKAVQMGGPSGGCIPKQLLDTPV
DYDSINKTGAIMGSGGMIVMDETTCMVDMARFFLDFTVKESCGKCIYCRI
GTKRMLEILERITTGEGREGDIEELEELSISIKDGSLCGLGQTAPNPVLT
TIRYFRDEYEAHIRDKKCPAKSCKPLLTYTINQDNCKGCTLCAQKCPVQA
ITGEKKKPHVIDQALCTKCGNCASVCRLDAVCIE
Ligand information
Ligand IDNAD
InChIInChI=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
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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 1.5.0c1cc(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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain8oh5 Chain K Residue 606 [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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PDB8oh5 Molecular architecture and electron transfer pathway of the Stn family transhydrogenase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G155 G156 F159 F163 E273 E274 K291 F294 G413
Binding residue
(residue number reindexed from 1)		G155 G156 F159 F163 E273 E274 K291 F294 G413
Annotation score4
Enzymatic activity
Enzyme Commision number 1.12.1.2: hydrogen dehydrogenase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0047985 hydrogen dehydrogenase activity
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:8oh5, PDBe:8oh5, PDBj:8oh5
PDBsum8oh5
PubMed37673911
UniProtA0A0U1KYM9

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