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MolNFT v1 · #49383 · protein

Crystal structure of human RAC3 in complex with crib domain of human P21-activated kinase 1 (PAK1)

2QME · RAS-related C3 botulinum toxin substrate 3: “Crystal structure of human RAC3 in complex with crib domain of human P21-activated kinase 1 (PAK1)”. X-ray diffraction, 2 ligands (GCP, MG), 1 pocket (best druggability 0.57). MolNFT v1…

PDB
2QME
Type
protein
Length
202 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
RAS-related C3 botulinum toxin substrate 3; Crib domain of the SERINE/THREONINE-protein…
EC
2.7.11.1
UniProt
P60763, Q13153
Ligands
GCP, MG
Pockets
1 · best druggability 0.57

Structure

x-ray diffraction · 2 distinct chains · 34% helix, 29% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ARAS-related C3 botulinum toxin substrate 3protein17839% helix, 26% strandP60763
ICrib domain of the SERINE/THREONINE-protein kinase pak 1 (EC 2.7.11.1)protein240% helix, 50% strandQ13153

Ligands and binding sites

  • GCP · Phosphomethylphosphonic acid guanylate ester · ligand · chains A
  • MG · Magnesium ion · metal · chains A
  • GOL · Glycerol · additive · 2 copies · chains A, I

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12010.570.8038GCP, MG

Interfaces

1 interface between chains.

  • A–I · 885 Ų buried · 23 hydrogen bonds · protein-protein

Compared structures

  • 2QME · Crystal structure of human RAC3 in complex with CRIB domain of human p21-activated kinase… · the same entry in another collection · chain A against A, TM-score 1.00
  • P60763 · AlphaFold monomer V2.0 prediction for RAS-related C3 botulinum toxin substrate 3 (P60763) · a predicted model of the same protein · chain A against A, TM-score 0.98
  • Q13153 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase pak 1 (Q13153) · a predicted model of the same protein · chain I against A, TM-score 0.21

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