Structure of PDB 1fwk Chain C Binding Site BS01

Receptor Information
>1fwk Chain C (length=296) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVRVKAPCTSANLGVGFDVFGLCLKEPYDVIEVEAIDDKEIIIEVDDKN
IPTDPDKNVAGIVAKKMIDDFNIGKGVKITIKKGVKAGSGLGSSAASSAG
TAYAINELFKLNLDKLKLVDYASYGELASSGAKHADNVAPAIFGGFTMVT
NYEPLEVLHIPIDFKLDILIAIPNISINTKEAREILPKAVGLKDLVNNVG
KACGMVYALYNKDKSLFGRYMMSDKVIEPVRGKLIPNYFKIKEEVKDKVY
GITISGSGPSIIAFPKEEFIDEVENILRDYYENTIRTEVGKGVEVV
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1fwk Chain C Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fwk Structure and mechanism of homoserine kinase: prototype for the GHMP kinase superfamily.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I55 N62 V63 K87 A91 S97 S98 S101 S133
Binding residue
(residue number reindexed from 1)		I51 N58 V59 K83 A87 S93 S94 S97 S129
Annotation score5
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1fwk, PDBe:1fwk, PDBj:1fwk
PDBsum1fwk
PubMed11188689
UniProtQ58504|KHSE_METJA Homoserine kinase (Gene Name=thrB)

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