Structure of PDB 6a0t Chain A Binding Site BS02

Receptor Information
>6a0t Chain A (length=331) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEALKIALLGGGTVGSAFYNLVLERAEELSAFGVVPRFLGVLVRDPRKPR
AIPQELLRAEPFDLLEADLVVEAMGGVEAPLRLVLPALEAGIPLITANKA
LLAEAWESLRPFAEEGLIYHEASVMAGTPALSFLETLRGSELLELHGILN
GTTLYILQEMEKGRTYAEALLEAQRLGYAEADPTLDVEGIDAAHKLTLLA
RLLVDPGFPFAEVEAQGIARLTPEVLQKAEARGERVRLVASLFGEGGRWR
AAVAPRRLPQDHPLARARGNALWVRARPLGEAFVTGPGAGGGATASGLFA
DLLRFLSGAPGHLPAPRARPPLEEGSPWPGV
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain6a0t Chain A Residue 403 [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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PDB6a0t The crystal structure of homoserine dehydrogenase complexed with l-homoserine and NADPH in a closed form
Resolution1.87 Å
Binding residue
(original residue number in PDB)		G10 G11 G12 T13 V14 L42 V43 R44 D45 R50 A73 M74 G75 A97 N98 G177 E180 A289 T294
Binding residue
(residue number reindexed from 1)		G10 G11 G12 T13 V14 L42 V43 R44 D45 R50 A73 M74 G75 A97 N98 G177 E180 A289 T294
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D191 K195
Catalytic site (residue number reindexed from 1) D191 K195
Enzyme Commision number 1.1.1.3: homoserine dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004412 homoserine dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050661 NADP binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0009086 methionine biosynthetic process
GO:0009088 threonine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6a0t, PDBe:6a0t, PDBj:6a0t
PDBsum6a0t
PubMed30423116
UniProtQ5SL04

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