Structure of PDB 3pgx Chain B Binding Site BS01

Receptor Information
>3pgx Chain B (length=270) Species: 1770 (Mycobacterium avium subsp. paratuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSLQGRVAFITGAARGQGRSHAVRLAAEGADIIACDICAPVSASVTYAPA
SPEDLDETARLVEDQGRKALTRVLDVRDDAALRELVADGMEQFGRLDVVV
ANAGVLSWGRVWELTDEQWDTVIGVNLTGTWRTLRATVPAMIEAGNGGSI
VVVSSSAGLKATPGNGHYSASKHGLTALTNTLAIELGEYGIRVNSIHPYS
VETPMIEPEAMMEIFARHPSFVHSFPPMPVQPNGFMTADEVADVVAWLAG
DGSGTLTGTQIPVDKGALKY
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 chain3pgx Chain B Residue 277 [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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PDB3pgx Mycofactocin-associated mycobacterial dehydrogenases with non-exchangeable NAD cofactors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G18 R21 Q23 D42 I43 A56 D81 V82 N108 A109 G110 V111 V131 V159 S161 Y174 K178 P204 V207 T209 M211 I212
Binding residue
(residue number reindexed from 1)		G12 R15 Q17 D36 I37 A50 D75 V76 N102 A103 G104 V105 V125 V153 S155 Y168 K172 P198 V201 T203 M205 I206
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G22 S161 Y174 K178
Catalytic site (residue number reindexed from 1) G16 S155 Y168 K172
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:3pgx, PDBe:3pgx, PDBj:3pgx
PDBsum3pgx
PubMed28120876
UniProtQ73SC8|Y4146_MYCPA Uncharacterized NAD-dependent oxidoreductase MAP_4146 (Gene Name=MAP_4146)

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