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Protein Details
- Crown ID
- 101m__1__1.a__1.c_1.d_1.c
- PLINDER ID
- 101m__1__1.A__1.C_1.D
- PDB ID
- 101m
- X-Ray Resolution (Å)
- 2.07
- X-Ray RSR
- 0.085
- X-Ray RSCC
- 0.964
- Receptor UniProt ID
- P02185
- Receptor CATH ID
- 1.10.490.10
- NCBI Taxon ID
- 9755
- Source Organism
- Physeter macrocephalus
- CCD Codes in System
- HEM-NBN
- Fractional Buried Surface Area
- 0.8705
- RMSD Ligand
- 0.2286
- RMSD Pocket
- 0.1982
- RMSD Scaffold
- 0.0204
Ligand Details
- Chain
- 1.C
- CCD ID
- HEM
- SMILES
- [CH2][CH]C1=C(C)C2=[N]3->[Fe@SP3]45<-[N]6=C(C=c7c(CCC(=O)[O-])c(C)c([n]74)=C2)C(CCC(=O)[O-])=C(C)C6=Cc2c([CH][CH2])c(C)c([n]25)C=C13
- Murcko Scaffold
- C1=CC2=[N]3->[Fe@SP3]45<-[N]6=C(C=CC6=Cc6ccc([n]64)C=C13)C=c1ccc([n]15)=C2
- MW (Da)
- 614.483
- N and O Atoms
- 8
- Rotatable Bonds
- 8
- H-Bond Donors
- 0
- H-Bond Acceptors
- 8
- Heavy Atoms
- 43
- Rings
- 6
- TPSA
- 101.92
- QED
- 0.4198