Structure of PDB 3wwm Chain A Binding Site BS01

Receptor Information
>3wwm Chain A (length=269) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIVVKVGGAEGINYEAVAKDAASLWKEGVKLLLVHGGSAETNKVAEALGH
PPRFLTHPGGQVSRLTDRKTLEIFEMVYCGLVNKRLVELLQKEGANAIGL
SGLDGRLFVGRRKTAVKYVENGKVKVHRGDYTGTVEEVNKALLDLLLQAG
YLPVLTPPALSYENEAINTDGDQIAALLATLYGAEALVYLSNVPGLLARY
PDEASLVREIPVERIEDPEYLALAQGRMKRKVMGAVEAVRGGVKRVVFAD
ARVENPIRRALSGEGTVVR
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 chain3wwm Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wwm Structural insight into amino group-carrier protein-mediated lysine biosynthesis: crystal structure of the LysZ·LysW complex from Thermus thermophilus.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G8 G36 G37 S38 Y78 Y200 M228
Binding residue
(residue number reindexed from 1)		G8 G36 G37 S38 Y78 Y200 M228
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K5 G8 S38 D172 K231
Catalytic site (residue number reindexed from 1) K5 G8 S38 D172 K231
Enzyme Commision number 2.7.2.17: [amino-group carrier protein]-L-2-aminoadipate 6-kinase.
Gene Ontology
Molecular Function
GO:0003991 acetylglutamate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0043744 N2-acetyl-L-aminoadipate kinase activity
Biological Process
GO:0006526 L-arginine biosynthetic process
GO:0009085 lysine biosynthetic process
GO:0016310 phosphorylation
GO:0019878 lysine biosynthetic process via aminoadipic acid
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:3wwm, PDBe:3wwm, PDBj:3wwm
PDBsum3wwm
PubMed25392000
UniProtO50147|LYSZ_THET2 [LysW]-aminoadipate kinase (Gene Name=lysZ)

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