Structure of PDB 6rts Chain B Binding Site BS01

Receptor Information
>6rts Chain B (length=508) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAISGTDEIRARAEQALTRCGVDLTAVKGDALTARTPLTGADLFGLRAQT
PEDVDRAVEAAHTAFLTWRTTPAPVRGALVKRFGELLTEHKQDLADLVTI
EAGKIRSEALGEVQEMIDICDFAVGLSRQLYGRTMPTERPGHRLMETWHP
LGVVGVISAFNFPVAVWAWNAAVALVCGDTVVWKPSELTPLTALACAALL
DLAIADAGAPKGLNQVVVGAADVGERLVDSPRVPLVSATGSTRMGRAVGP
RVAARFGRTILELGGNNAAVVTPSADLDLTVNAAVFAAAGTAGQRCTTLR
RLIVHEDIADTVVERLTAAFERLPIGDPFQDTTLVGPLVNEAAFGRMREA
VERATAEGGTLCAGGERQFPDAAPGAYYVRPALVRMPAQTAVVREETFAP
ILYVLTYRDLDEAIRLNNEVPQGLSAGIFTADQSEAERFLAPDGADCGIA
NVNIGTSGAEIGGAFGGEKETGGGRESGSDAWRAYMRRATNTVNYSGRVT
LAQGVDFS
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 chain6rts Chain B Residue 601 [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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PDB6rts Structure and mechanism of piperideine-6-carboxylate dehydrogenase from Streptomyces clavuligerus.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		I160 S161 A162 F163 N164 K187 S189 G227 T242 G243 S244 M247 E265 L266 C299 E399 F401
Binding residue
(residue number reindexed from 1)		I157 S158 A159 F160 N161 K184 S186 G224 T239 G240 S241 M244 E262 L263 C296 E396 F398
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N164 E265 C299 E479
Catalytic site (residue number reindexed from 1) N161 E262 C296 E476
Enzyme Commision number 1.2.1.3: aldehyde dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004029 aldehyde 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

View graph for
Molecular Function
External links
PDB RCSB:6rts, PDBe:6rts, PDBj:6rts
PDBsum6rts
PubMed31793904
UniProtO85725

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