Ligand validation:6S4Q

4IR: {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(III)

4IR is a Ligand Of Interest in 6S4Q designated by the RCSB

	Best-fitted instance in this entry
	Other instances in this entry

	Best-fitted instance in this entry
	Best-fitted PDB instances with same target (top 5)

	Best-fitted instance in this entry
	Best-fitted PDB instances with different target (top 5)

Identifier	Ranking for goodness of fit	Ranking for geometry	Real space R factor	Real space correlation coefficient	RMSZ-bond-length	RMSZ-bond-angle	Outliers of bond length	Outliers of bond angle	Atomic clashes	Stereochemical errors	Model completeness	Average occupancy
6S4Q_4IR_A_401	73%	4%	0.133	0.961	1.78	3.69	4	22	3	0	100%	0.5
6S4Q_4IR_B_402	71%	9%	0.137	0.958	1.91	2.52	3	19	4	0	100%	0.5
6S4Q_4IR_B_401	71%	9%	0.139	0.96	1.98	2.42	3	17	2	0	100%	0.5
6S4Q_4IR_A_402	70%	9%	0.139	0.957	1.94	2.52	5	17	2	0	100%	0.5
6S50_4IR_A_401	46%	6%	0.171	0.908	1.89	3.24	2	19	6	0	100%	0.6
7B74_4IR_CCC_201	74%	4%	0.136	0.971	3.08	2.71	9	20	0	0	98%	0.9659
6GMI_4IR_A_201	64%	6%	0.138	0.936	2.32	2.66	7	18	0	0	100%	0.9341
3PK2_4IR_A_400	50%	3%	0.174	0.925	3.76	2.19	10	13	0	0	100%	0.8171
6ESS_4IR_A_400	48%	2%	0.167	0.914	3.17	3.24	10	23	1	0	98%	0.9756

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.