2Z7Q - chain A | Ribosomal protein S6 kinase A1

This structure contains errors and will be reprocessed by KLIFS.

Structure information
PDB:2Z7Q
PubMed:17965187
Release date:2008-05-13
Resolution:2 Å
 
Kinase:RPS6KA1 (RSK3)
Family:RSK
Group:AGC
Species:HUMAN
 
Quality Score:4.8
Missing Residues:7
Missing Atoms:0
DFG conformation:in
αC-helix conformation:na
Salt bridge KIII.17 and EαC.24:NA
 
 
ASP rotation (xDFG.81) :314°
PHE rotation (xDFG.82) :328°
Activation loop position:-5Å
αC-helix position:0Å
 
G-rich loop angle:51.5°
G-rich loop distance:15.4Å
G-rich loop rotation:45.3°
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I4
H-bond protein
I5
H-bond protein
I6
H-bond ligand
I11
H-bond ligand
H-bond protein
Binding pocket sequence
UniprotKVLGQGSFGKVFLYAMKVLRTKMERDILADVNPFVVKLHYAYLILDFLRGGDLFTRLSKHLHSLGIIYRDLKPENILLLTDFGLS
Structure:KVLGQGSFGKVFLYAMKVL_______ILADVNPFVVKLHYAYLILDFLRGGDLFTRLSKHLHSLGIIYRDLKPENILLLTDFGLS


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: ACP
Ligand Name: PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER

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This ligand targets the following (sub)pockets:
Main pockets
Front

Gate

Back

Subpockets
FP-I

FP-II

BP-I-A

BP-I-B

BP-II-in

BP-II-A-in

BP-II-B-in

BP-II-out

BP-II-B

BP-III

BP-IV

BP-V

Kinase-ligand interactions
Hydrophobic Aromatic face-to-face Aromatic face-to-edge H-bond donor H-bond acceptor Ionic positive Ionic negative
I g.l II III αC
1 K2 V3 L4 G5 Q6 G7 S8 F9 G10 K11 V12 F13 L14 Y15 A16 M17 K18 V19 L20 _
αC b.l IV
21 _22 _23 _24 _25 _26 _27 I28 L29 A30 D31 V32 N33 P34 F35 V36 V37 K38 L39 H40 Y
IV V GK hinge linker αD αE
41 A42 Y43 L44 I45 L46 D47 F48 L49 R50 G51 G52 D53 L54 F55 T56 R57 L58 S59 K60 H
αE VI c.l VII VIII x
61 L62 H63 S64 L65 G66 I67 I68 Y69 R70 D71 L72 K73 P74 E75 N76 I77 L78 L79 L80 T
DFG a.l
81 D82 F83 G84 L85 S

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL133463

Bioaffinities: No (p)Ki/(p)IC50/(p)EC50 values for kinases found (with a ChEMBL confidence ≥ 8).