Structure of PDB 5y1g Chain A Binding Site BS02

Receptor Information
>5y1g Chain A (length=310) Species: 743092 (uncultured archaeon MedDCM-OCT-S05-C57) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMILVTGALGQIGTELVLALQEKYGNDKIIASDLKEPENYHCKFEKCDI
RDIETYERINNENKIEIVYHLAAILSAAGEKNPELCHDVNYNGLENVLKT
AKKYNQKLFCPSSIAVFGPDVPKEMTPQNVELNPKTVYGITKVKGEELCD
TYFKEHGIDVRGIRYPGLISWKHKPSGGTTDYAVEMYFDAVESGKYECFV
NRNTRLPMMFMDDAIRATLELMDAPLDSLNYHSNYNLSSMSFSAEELEKE
ISAHVDFNCLYKPDYRQDIADTWPISINDDDARKDWGWEPKFDISKMTEE
MITNLRRLNE
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 chain5y1g Chain A Residue 402 [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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PDB5y1g Product Release Mechanism Associated with Structural Changes in Monomeric l-Threonine 3-Dehydrogenase.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		G6 G9 Q10 I11 D32 L33 D47 I48 L69 A70 A71 L73 Y136 K140 Y163 L166
Binding residue
(residue number reindexed from 1)		G8 G11 Q12 I13 D34 L35 D49 I50 L71 A72 A73 L75 Y138 K142 Y165 L168
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008743 L-threonine 3-dehydrogenase activity
Biological Process
GO:0006567 threonine catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5y1g, PDBe:5y1g, PDBj:5y1g
PDBsum5y1g
PubMed28992410
UniProtD6PBM7

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