Structure of PDB 7xdu Chain B Binding Site BS01

Receptor Information
>7xdu Chain B (length=348) Species: 1516 (Thermoanaerobacter thermohydrosulfuricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMENIKVVVWGLGAMGSGIAKMILFKKGMEIVGAIDTDPNKRGKDLNE
ILGTNSKPVYITSEPQDIIKKGSADIAVIVTSSYVEKVFPLIKLAVENGI
NVITTAEEMAYPSAQHLELAKEIDRLARENGVSVLGTGINPGFVLDYLII
ALTGVCVDVDSIKAARINDLSPFGKAVMEEQGVGLTPEEFEEGVKNGTVA
GHIGFPESISMICDALGWKLSGIEQTREPIVSKTYRETPYARVEPGYVAG
CRQIGYGKVDGEVKIELEHPQQILPQKEGVETGDYIEIKGTPNIKLSIKP
EIPGGLGTIALCVNMIPHVINAEPGLVTMLDLPVPRAIMGDARDMIRR
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 chain7xdu Chain B Residue 401 [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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PDB7xdu Stereoselective synthesis of chiral lactams via an engineered natural amine dehydrogenase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G15 A16 M17 D38 T39 T81 S82 S83 T105 E107 G138 N140 T308
Binding residue
(residue number reindexed from 1)		G15 A16 M17 D38 T39 T81 S82 S83 T105 E107 G138 N140 T308
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008839 4-hydroxy-tetrahydrodipicolinate reductase
GO:0016491 oxidoreductase activity
Biological Process
GO:0009089 lysine biosynthetic process via diaminopimelate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7xdu, PDBe:7xdu, PDBj:7xdu
PDBsum7xdu
PubMed
UniProtA0A1I1Z0X1

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