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Protein Details
- Crown ID
- 101m_C
- PDB ID
- 101m
- X-Ray Resolution (Å)
- 2.07
- X-Ray RSR
- 0.055
- X-Ray RSCC
- 0.969
- Receptor UniProt ID
- P02185
- Receptor CATH ID
- 1.10.490.10
- NCBI Taxon ID
- 9755
- Source Organism
- Physeter macrocephalus (Sperm whale) (Physeter catodon)
- CCD Codes in System
- HEM
- Fractional Buried Surface Area
- 0.8316
- RMSD Ligand
- 0.2722
- RMSD Pocket
- 0.1824
- RMSD Scaffold
- 0.0028
Ligand Details
- Chain
- C-A
- CCD ID
- HEM
- SMILES
- C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4[n]3[Fe]35<-[N]6=C(C=c7c(C=C)c(C)c([n]73)=CC1=[N]->52)C(C)=C(CCC(=O)O)C6=C4
- Murcko Scaffold
- C1=CC2=[N]3->[Fe]45<-[N]6=C(C=CC6=Cc6ccc([n]64)C=C13)C=c1ccc([n]15)=C2
- MW (Da)
- 616.499
- N and O Atoms
- 8
- Rotatable Bonds
- 8
- H-Bond Donors
- 2
- H-Bond Acceptors
- 6
- Heavy Atoms
- 43
- Rings
- 6
- TPSA
- 96.26
- QED
- 0.4170