Structure of PDB 5ncl Chain A Binding Site BS02

Receptor Information
>5ncl Chain A (length=418) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYFERRPDLLTKGTQDKAAAVKLKIENFYQSSVKYAIERNERRVELETEL
TSHNWSEERKSRQLSSLGKKESQFLRLRRTRLSLEDFHTVKVIGKGAFGE
VRLVQKKDTGKIYAMKTLLKSEMYKKSDSPWVVSLYYSFQDAQYLYLIME
FLPGGDLMTMLIRWQLFTEDVTRFYMAECILAIETIHKLGFIHRAIKPDN
ILIDIRGHIKLSDFGLSTGFHKTHDSNYYSISLTMSNRQQIQTWRKSRRL
MAYSTVGTPDYIAPEIFLYQGYGQECDWWSLGAIMYECLIGWPPFCSETP
QETYRKIMNFEQTLQFPDDIHISYEAEDLIRRLLTHADQRLGRHGGADEI
KSHPFFRGVDWNTIRQVEAPYIPKLSSITDTRFFPTDELENVPDSPAMLP
FIGYTYSRFDYLTRKNAL
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 chain5ncl Chain A Residue 801 [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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PDB5ncl Ndr/Lats Kinases Bind Specific Mob-Family Coactivators through a Conserved and Modular Interface.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		I358 V366 K381 L432 D436 D479 N480 L482 T498 F700
Binding residue
(residue number reindexed from 1)		I93 V101 K116 L152 D156 D199 N200 L202 T218 F384
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A475 K477 N480 D493 S563 T574
Catalytic site (residue number reindexed from 1) A195 K197 N200 D213 S247 T258
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
View graph for
Biological Process
External links
PDB RCSB:5ncl, PDBe:5ncl, PDBj:5ncl
PDBsum5ncl
PubMed32250593
UniProtP53894|CBK1_YEAST Serine/threonine-protein kinase CBK1 (Gene Name=CBK1)

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