Structure of PDB 3mfr Chain A Binding Site BS01

Receptor Information
>3mfr Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLFEDVYELCEVIGKGAFSVVRRCINRETGQQFAVKIVDVAKFTSSPGL
STEDLKREASICHMLKHPHIVELLETYSSDGMLYMVFEFMDGADLCFEIV
KRADAGFVYSEAVASHYMRQILEALRYCHDNNIIHRDVKPENVLLASKEN
SAPVKLGDFGVAIQLGESGLVAGGRVGTPHFMAPEVVKREPYGKPVDVWG
CGVILFILLSGCLPFYGTKERLFEGIIKGKYKMNPRQWSHISESAKDLVR
RMLMLDPAERITVYEALNHPWLKERDRYAYKIHLPETVEQLRKFNARRKL
KG
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 chain3mfr Chain A Residue 500 [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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PDB3mfr Evolution of CASK into a Mg2+-sensitive kinase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V26 A39 V75 F91 E92 F93 M94 L148 G161 D162
Binding residue
(residue number reindexed from 1)		V22 A35 V71 F87 E88 F89 M90 L144 G157 D158
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K143 E145 N146 D162 T182
Catalytic site (residue number reindexed from 1) D137 K139 E141 N142 D158 T178
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:3mfr, PDBe:3mfr, PDBj:3mfr
PDBsum3mfr
PubMed20424264
UniProtO14936|CSKP_HUMAN Peripheral plasma membrane protein CASK (Gene Name=CASK)

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