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Structure of PDB 1h74 Chain D Binding Site BS02

Receptor Information

>1h74 Chain D (length=296) Species: 2190 (Methanocaldococcus jannaschii)

MKVRVKAPCTSANLGVGFDVFGLCLKEPYDVIEVEAIDDKEIIIEVDDKN
IPTDPDKNVAGIVAKKMIDDFNIGKGVKITIKKGVKAGSGLGSSAASSAG
TAYAINELFKLNLDKLKLVDYASYGELASSGAKHADNVAPAIFGGFTMVT
NYEPLEVLHIPIDFKLDILIAIPNISINTKEAREILPKAVGLKDLVNNVG
KACGMVYALYNKDKSLFGRYMMSDKVIEPVRGKLIPNYFKIKEEVKDKVY
GITISGSGPSIIAFPKEEFIDEVENILRDYYENTIRTEVGKGVEVV

Ligand information

• Ligand ID: AGS
• InChI: InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
• InChIKey: NLTUCYMLOPLUHL-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C10 H16 N5 O12 P3 S
• Name: PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
  ATP-GAMMA-S;
  ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
  ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
  ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
• ChEMBL: CHEMBL131890
• DrugBank: DB02930
• ZINC: ZINC000008295128
• PDB chain: 1h74 Chain D Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1h74 Structural Basis for the Catalysis and Substrate Specificity of Homoserine Kinase
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): I55 N62 V63 K87 G94 L95 G96 S97 S98 S101 S133 N141 T183 S261
• Binding residue (residue number reindexed from 1): I51 N58 V59 K83 G90 L91 G92 S93 S94 S97 S129 N137 T179 S257
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): E130 T183
• Catalytic site (residue number reindexed from 1): E126 T179
• Enzyme Commision number: 2.7.1.39: homoserine kinase.

Gene Ontology

Molecular Function

• GO:0004413 homoserine kinase activity
• GO:0005524 ATP binding
• GO:0016301 kinase activity

Biological Process

• GO:0006566 threonine metabolic process
• GO:0009088 threonine biosynthetic process
• GO:0016310 phosphorylation

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:1h74, PDBe:1h74, PDBj:1h74
• PDBsum: 1h74
• PubMed: 11535056
• UniProt: Q58504|KHSE_METJA Homoserine kinase (Gene Name=thrB)

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