Structure of PDB 6dzs Chain C Binding Site BS01

Receptor Information
>6dzs Chain C (length=428) Species: 1122247 (Mycolicibacterium hassiacum DSM 44199) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPIGVAVLGLGNVGSEVVRIIDESATDLAARIGAPLQLRGIGVRRVSADR
GVPVELLTDNIEELVSRDDVDIVVELMGPVEPARKAILTALEQGKSVVTA
NKALMSVSTGELAQAAEAAHVDLYFEAAVAGAIPVIRPLTQSLAGDTVTR
VAGIVNGTTNYILSAMDSTGADYGDALAEASALGYAEADPTADVEGYDAA
AKAAILASIAFHTRVTADDVYREGITKVTAADFASARALGCTIKLLAICE
RLTSDDGHQSVSARVYPALVPLTHPLAAVNGAFNAVVVEAEAAGRLMFYG
QGAGGAPTASAVMGDVVMAARNRVQGGRGPRESKYAKLPISPIGDIPTRY
YVSMRVADRPGVLAAVATEFGNRSVSIAEVRQEGIDDGARLVVVTHKATD
AALSETVKALASLDVVQSVDSVIRMEGT
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 chain6dzs Chain C Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6dzs Structure of mycobacterial homoserine dehydrogenase ThrA
Resolution2.62 Å
Binding residue
(original residue number in PDB)		G14 L15 G16 N17 V18 V48 R49 R50 I66 L81 M82 A105 K107 G309 T313
Binding residue
(residue number reindexed from 1)		G9 L10 G11 N12 V13 V43 R44 R45 I61 L76 M77 A100 K102 G304 T308
Annotation score4
Enzymatic activity
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: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:6dzs, PDBe:6dzs, PDBj:6dzs
PDBsum6dzs
PubMed
UniProtK5BJC9

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