Structure of PDB 6g1h Chain A Binding Site BS01

Receptor Information
>6g1h Chain A (length=342) Species: 403833 (Petrotoga mobilis SJ95) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHLVPRGSYKVGIWGFGAMGSGIAKNILSKKNLKLVGVHDFREEYIEKDV
GELLGLGKIGIKVYPDPITMVKQTDPDLVVIATNSFISVVKDQIISILKE
NKNVITIAEEMAFPFSKDPKAANEIDTVAKDHNVSVLGTGVNPGFVLDTL
IITLTGICLNVQRIKAARINDLSPFGPTVMETQGVGTTPEEFKQGIKSGK
IVGHIGFEQSIHMIAKALGWEIDRIEQKREPIISNVMRETKYVKVQPGMV
AGCNHTAKAFYKNELLIELEHPQQVLPHLENVQTGDYITIQGDPDISMIN
PEIPGGKGTIAIATNMIPSVVEARPGLLTMVDLPIPRALLAE
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 chain6g1h Chain A 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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PDB6g1h A family of native amine dehydrogenases for the asymmetric reductive amination of ketones
Resolution1.79 Å
Binding residue
(original residue number in PDB)		W7 G10 A11 M12 H32 D33 F34 R35 T76 N77 S78 I100 E102 G133 N135 P136 T303
Binding residue
(residue number reindexed from 1)		W14 G17 A18 M19 H39 D40 F41 R42 T83 N84 S85 I107 E109 G140 N142 P143 T309
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:6g1h, PDBe:6g1h, PDBj:6g1h
PDBsum6g1h
PubMed
UniProtA9BHL2

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