Structure of PDB 6g78 Chain B Binding Site BS01

Receptor Information
>6g78 Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVKEIPITHHVKEGYEKADPAQFELLKVLGQGSFGKVFLVRKKTGPDAGQ
LYAMKVLKKASLKVRDDILVEVNHPFIVKLHYAFQTEGKLYLILDFLRGG
DVFTRLSKEVLFTEEDVKFYLAELALALDHLHQLGIVYRDLKPENILLDE
IGHIKLTDFGLSKESVGTVEYMAPEVVNRRGHSQSADWWSYGVLMFEMLT
GTLPFQGKDRNETMNMILKAKLGMPQFLSAEAQSLLRMLFKRNPANRLGS
EGVEEIKRHLFFANIDWDKLYKREVQPPFKP
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6g78 Chain B Residue 401 [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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PDB6g78 Repurposed floxacins targeting RSK4 prevent chemoresistance and metastasis in lung and bladder cancer.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L79 G82 F84 V87 A103 K105 D153 L155 K200 E202 N203 L205
Binding residue
(residue number reindexed from 1)		L29 G32 F34 V37 A53 K55 D95 L97 K142 E144 N145 L147
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 E202 N203 D216 T236
Catalytic site (residue number reindexed from 1) D140 K142 E144 N145 D158 T168
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6g78, PDBe:6g78, PDBj:6g78
PDBsum6g78
PubMed34261798
UniProtQ9UK32|KS6A6_HUMAN Ribosomal protein S6 kinase alpha-6 (Gene Name=RPS6KA6)

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