3TY9

crystal structure of c. thermocellum pnkp ligase domain amp-adenylate

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 81
  • Norm. En. per Res.: -2.6471
• Hub Node: A(3)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-23.1939	3.5324	-168.564	-188.2255	74	5	13	6975	0	42	30
A-C	-8.0103	-4.6294	-18.2742	-30.9139	22	1	0	999	1	8	8
A-D	-5.6395	-48.7143	-47.8553	-102.2091	52	3	1	2426	4	37	24
B-C	-4.0849	-52.0029	-61.2202	-117.308	53	1	1	2693	3	37	27
B-D	0.0	-3.171	-12.4544	-15.6254	19	0	0	872	0	7	8
C-D	-21.263	5.7275	-198.883	-214.4185	81	11	12	8360	0	41	34

Interface residues

• A-B: ALA483A, ALA483B, ALA484A, ALA484B, ALA860A, ALA860B, ARG481A, ARG481B, ARG568A, ARG568B, ARG830A, ARG830B, ARG850A, ARG850B, ASP485A, ASP485B, ASP572A, ASP572B, CYS854A, CYS854B, GLU853A, GLU853B, GLU862A, GLU862B, GLU864A, GLU864B, GLY567A, GLY567B, GLY857A, GLY857B, HIS487A, HIS487B, HIS569A, HIS569B, HIS852A, HIS852B, LEU489A, LEU489B, LEU555B, LEU827A, LEU827B, LEU848A, LEU848B, LEU859A, LEU859B, LEU861A, LEU861B, LYS688A, MET574A, MET574B, PHE482A, PHE482B, PHE856A, PHE856B, PRO486A, PRO486B, PRO847A, PRO847B, PRO865A, PRO865B, SER480A, SER480B, SER863A, SER863B, THR566A, THR566B, TYR849A, TYR849B, VAL851A, VAL851B, VAL855A, VAL855B, VAL858A, VAL858B
• A-C: ARG481A, ARG841C, ARG844C, ARG850C, ASN694A, ASN845C, ASP572A, ASP573A, GLU846C, GLU853C, LEU618A, LYS614A, LYS617A, MET479A, PRO692A, PRO847C, SER695A, TRP691A, TYR682A, TYR689A, TYR849C, VAL693A
• A-D: ALA559A, ALA578A, ALA820D, ALA828D, ARG521D, ARG583A, ARG585A, ARG784D, ARG819D, ARG825D, ARG830D, ASN694A, ASP544A, ASP573A, ASP582A, ASP697A, ASP733A, ASP734A, GLN575A, GLN788D, GLU577A, GLU579A, GLU785D, GLU831D, GLU864D, GLY557A, GLY822D, ILE581A, ILE696A, LEU576A, LEU580A, LEU736A, LEU786D, LEU827D, LEU829D, LEU834D, LEU861D, LYS543A, LYS586A, LYS700A, LYS823D, MET574A, PHE832D, PRO865D, SER545A, SER695A, SER735A, SER826D, SER833D, THR520D, THR558A, VAL693A
• B-C: ALA559B, ALA578B, ALA820C, ALA828C, ARG521C, ARG583B, ARG585B, ARG784C, ARG819C, ARG825C, ARG830C, ASN694B, ASP544B, ASP556B, ASP573B, ASP582B, ASP697B, ASP698B, ASP734B, GLN546B, GLN575B, GLN788C, GLU577B, GLU579B, GLU785C, GLU831C, GLU864C, GLY557B, GLY822C, ILE581B, ILE696B, LEU576B, LEU580B, LEU699B, LEU736B, LEU786C, LEU827C, LEU829C, LEU861C, LYS586B, LYS700B, LYS823C, LYS824C, MET574B, PHE832C, PRO865C, SER545B, SER695B, SER735B, SER826C, SER833C, THR520C, THR558B
• B-D: ARG841D, ARG844D, ARG850D, ASN694B, ASN845D, ASP572B, ASP573B, GLU846D, LEU576B, LEU618B, LYS614B, MET479B, PRO692B, PRO847D, SER695B, TRP691B, TYR689B, TYR849D, VAL693B
• C-D: ALA483C, ALA483D, ALA484C, ALA484D, ALA860C, ALA860D, ARG481C, ARG481D, ARG568C, ARG568D, ARG830C, ARG830D, ARG850C, ARG850D, ASP485C, ASP485D, ASP556C, ASP556D, ASP572C, ASP572D, CYS854C, CYS854D, GLU853C, GLU853D, GLU862C, GLU862D, GLU864C, GLU864D, GLY567C, GLY567D, GLY857C, GLY857D, HIS487C, HIS487D, HIS569C, HIS569D, HIS852C, HIS852D, LEU489C, LEU489D, LEU492C, LEU827C, LEU827D, LEU848C, LEU848D, LEU859C, LEU859D, LEU861C, LEU861D, LYS823C, LYS823D, MET574C, MET574D, PHE482C, PHE482D, PHE571D, PHE856C, PHE856D, PRO486C, PRO486D, PRO847C, PRO847D, PRO865C, PRO865D, SER478C, SER480C, SER480D, SER863C, SER863D, THR558D, THR566C, THR566D, TRP488D, TYR849C, TYR849D, VAL851C, VAL851D, VAL855C, VAL855D, VAL858C, VAL858D