2Z7S - chain A | Ribosomal protein S6 kinase A1
This structure contains errors and will be reprocessed by KLIFS.
Structure information
PDB: | 2Z7S |
PubMed: | 17965187 |
Release date: | 2008-05-13 |
Resolution: | 2.1 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) : | 343° |
PHE rotation (xDFG.82) : | 320° |
Activation loop position: | -4.9Å |
αC-helix position: | 0Å |
G-rich loop angle: | 56.5° |
G-rich loop distance: | 16.4Å |
G-rich loop rotation: | 35.1° |
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I4
No H-bonds
Binding pocket sequence
Uniprot | KVLGQGSFGKVFLYAMKVLRTKMERDILADVNPFVVKLHYAYLILDFLRGGDLFTRLSKHLHSLGIIYRDLKPENILLLTDFGLS |
Structure: | KVLGQGSFGKVFLYAMKVL_______ILADVNPFVVKLHYAYLILDFLRGGDLFTRLSKHLHSLGIIYRDLKPENILLLTDFGLS |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: P01
Ligand Name: 2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
- Show/hide non-interacting res.
- En/disable resizing interacting res.
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 K | 2 V | 3 L | 4 G | 5 Q | 6 G | 7 S | 8 F | 9 G | 10 K | 11 V | 12 F | 13 L | 14 Y | 15 A | 16 M | 17 K | 18 V | 19 L | 20 _ |
■ | ■ | ■ | ■ | ||||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 _ | 22 _ | 23 _ | 24 _ | 25 _ | 26 _ | 27 I | 28 L | 29 A | 30 D | 31 V | 32 N | 33 P | 34 F | 35 V | 36 V | 37 K | 38 L | 39 H | 40 Y |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 A | 42 Y | 43 L | 44 I | 45 L | 46 D | 47 F | 48 L | 49 R | 50 G | 51 G | 52 D | 53 L | 54 F | 55 T | 56 R | 57 L | 58 S | 59 K | 60 H |
■ | ■ | ■♦ | ■▲▲ | ■ | ■ | ■ | |||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 L | 62 H | 63 S | 64 L | 65 G | 66 I | 67 I | 68 Y | 69 R | 70 D | 71 L | 72 K | 73 P | 74 E | 75 N | 76 I | 77 L | 78 L | 79 L | 80 T |
■ | ■ | ||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D | 82 F | 83 G | 84 L | 85 S | |||||||||||||||
Binding affinities
ChEMBL ID:CHEMBL23327Bioaffinities: 18 records for 10 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Patiria pectinifera | Cdc2 | 6.3 | 6.3 | 7.4 | pIC50 | 2 |
Saccharomyces cerevisiae S288c | Cell division control protein 28 | 7.1 | 7.1 | 7.1 | pIC50 | 1 |
Homo sapiens | Cyclin-dependent kinase 1 | 4.5 | 4.5 | 7.3 | pIC50 | 3 |
Homo sapiens | Cyclin-dependent kinase 2 | 7.2 | 7.2 | 8.4 | pIC50 | 5 |
Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 6.5 | 6.5 | 6.5 | pIC50 | 1 |
Homo sapiens | Insulin receptor | 5.3 | 5.3 | 5.3 | pIC50 | 1 |
Homo sapiens | MAP kinase ERK1 | 5.1 | 5.1 | 5.1 | pIC50 | 2 |
Plasmodium falciparum | Protein kinase Pfmrk | 4.6 | 4.6 | 4.6 | pIC50 | 1 |
Homo sapiens | Serine/threonine-protein kinase PAK 4 | 6.9 | 6.9 | 6.9 | pIC50 | 1 |
Homo sapiens | Tyrosine-protein kinase SRC | 6.6 | 6.6 | 6.6 | pIC50 | 1 |