Structure of PDB 3gni Chain B Binding Site BS01

Receptor Information
>3gni Chain B (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHHHHHHMENLYFQSSFLPEGGCYELLTVIGKGFEDLMTVNLARYKPTGE
YVTVRRINLEACSNEMVTFLQGELHVSKLFNHPNIVPYRATFIADNELWV
VTSFMAYGSAKDLICTHFMDGMNELAIAYILQGVLKALDYIHHMGYVHRS
VKASHILISVDGKVYLSGLRSNLSMISHGQRQRVVHDFPKYSVKVLPWLS
PEVLQQNLQGYDAKSDIYSVGITACELANGHVPFKDMPATQMLLEKFSPH
FHHFVEQCLQRNPDARPSASTLLNHSFFKQIASEALPELLRPVTPITEVD
DWEF
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3gni Chain B Residue 1 [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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PDB3gni ATP and MO25alpha regulate the conformational state of the STRADalpha pseudokinase and activation of the LKB1 tumour suppressor
Resolution2.35 Å
Binding residue
(original residue number in PDB)		I75 G78 F79 M83 T98 R100 M150 D157 S199 H200 L202 R215
Binding residue
(residue number reindexed from 1)		I30 G33 F34 M38 T53 R55 M105 D112 S154 H155 L157 R170
Annotation score4
Binding affinityMOAD: Kd=0.02uM
Enzymatic activity
Catalytic site (original residue number in PDB) S195 K197 H200 G213 F233
Catalytic site (residue number reindexed from 1) S150 K152 H155 G168 F188
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
GO:0043539 protein serine/threonine kinase activator activity
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3gni, PDBe:3gni, PDBj:3gni
PDBsum3gni
PubMed19513107
UniProtQ7RTN6|STRAA_HUMAN STE20-related kinase adapter protein alpha (Gene Name=STRADA)

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