3KCF

crystal structure of tgfbri complexed with a pyrazolone inhibitor

• Total interactions analyzed: 10
• Total true interactions: 5
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 67
  • Norm. En. per Res.: -2.2249
• Hub Node: A(2)

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	-3.2044	52.8228	-131.487	-81.8685	59	1	0	4883	2	25	28
A-D	-4.4899	5.1067	-136.879	-136.2622	64	2	0	5098	5	28	28
B-C	0.0	70.5087	-139.037	-68.5283	65	2	0	5310	0	28	29
C-E	-3.652	37.3245	-151.843	-118.1705	67	2	0	5517	1	26	28
D-E	-7.1391	12.0658	-153.997	-149.0703	67	5	0	5833	3	27	30

Interface residues

• A-B: ALA246B, ALA328B, ALA361B, ARG199B, ARG225A, ARG237B, ARG240B, ARG244B, ARG255A, ARG357B, ASN267B, ASN270B, ASP179A, ASP183A, ASP269B, ASP359B, ASP363B, ASP366B, GLN275B, GLU173A, GLU227A, GLU238B, GLU239B, GLU247B, GLY174A, GLY226A, GLY271B, HIS358B, HIS371B, ILE171A, ILE181A, ILE248B, ILE329B, ILE365B, ILE367B, LEU177A, LEU180A, LEU276B, LYS178A, LYS268B, LYS326B, MET184A, PHE243B, PRO327B, SER172A, SER187A, SER236B, SER241B, SER360B, THR175A, THR176A, THR185A, THR186A, THR251B, THR274B, THR362B, THR364B, TRP242B, TYR182A
• A-D: ALA246A, ALA328A, ALA361A, ARG199A, ARG225D, ARG240A, ARG244A, ARG255D, ARG357A, ASN267A, ASN270A, ASN344D, ASN370A, ASP179D, ASP183D, ASP269A, ASP359A, ASP363A, ASP366A, GLN275A, GLN324A, GLU173D, GLU227D, GLU238A, GLU239A, GLU247A, GLY174D, GLY188D, GLY226D, GLY271A, GLY322A, HIS358A, ILE171D, ILE181D, ILE248A, ILE365A, ILE367A, LEU177D, LEU180D, LEU195A, LEU276A, LYS178D, LYS268A, LYS391A, MET184D, PHE243A, PRO327A, SER172D, SER187D, SER236A, SER241A, SER360A, THR175D, THR176D, THR185D, THR186D, THR251A, THR274A, THR323A, THR362A, THR364A, TRP242A, TYR182D, VAL356A
• B-C: ALA246C, ALA328C, ALA361C, ALA368C, ARG225B, ARG237C, ARG240C, ARG244C, ARG255B, ARG357C, ASN267C, ASN270C, ASN344B, ASN370C, ASP179B, ASP183B, ASP269C, ASP359C, ASP363C, ASP366C, GLN275C, GLU173B, GLU227B, GLU238C, GLU239C, GLU247C, GLU257B, GLY174B, GLY226B, GLY271C, HIS358C, ILE171B, ILE181B, ILE248C, ILE329C, ILE365C, ILE367C, LEU177B, LEU180B, LEU276C, LYS178B, LYS268C, LYS304B, LYS343B, LYS391C, PHE243C, PRO327C, PRO369C, SER172B, SER187B, SER236C, SER241C, SER360C, THR175B, THR176B, THR185B, THR186B, THR251C, THR274C, THR362C, THR364C, TRP242C, TYR182B, VAL252C, VAL356C
• C-E: ALA246E, ALA328E, ALA361E, ALA368E, ARG225C, ARG240E, ARG244E, ARG255C, ARG357E, ASN267E, ASN270E, ASN344C, ASP179C, ASP183C, ASP266E, ASP269E, ASP359E, ASP363E, ASP366E, GLN250E, GLN275E, GLU173C, GLU227C, GLU238E, GLU239E, GLU247E, GLY174C, GLY188C, GLY226C, GLY271E, GLY325E, HIS358E, HIS371E, ILE171C, ILE181C, ILE248E, ILE329E, ILE365E, ILE367E, LEU180C, LEU195E, LEU276E, LYS178C, LYS268E, LYS391E, MET184C, PHE243E, PRO327E, PRO369E, SER172C, SER187C, SER189C, SER236E, SER241E, SER360E, THR175C, THR176C, THR185C, THR186C, THR251E, THR274E, THR323E, THR362E, THR364E, TRP242E, TYR182C, VAL356E
• D-E: ALA246D, ALA328D, ALA361D, ALA368D, ARG225E, ARG240D, ARG244D, ARG255E, ARG357D, ASN267D, ASN270D, ASN344E, ASN370D, ASP179E, ASP183E, ASP269D, ASP359D, ASP363D, ASP366D, GLN275D, GLU173E, GLU227E, GLU238D, GLU239D, GLU247D, GLU257E, GLU319D, GLY174E, GLY226E, GLY271D, GLY325D, HIS256E, HIS358D, ILE171E, ILE181E, ILE248D, ILE329D, ILE365D, ILE367D, LEU177E, LEU180E, LEU195D, LEU276D, LYS178E, LYS268D, LYS343E, LYS391D, PHE243D, PRO327D, PRO369D, SER172E, SER187E, SER236D, SER241D, SER360D, THR175E, THR176E, THR185E, THR186E, THR251D, THR274D, THR362D, THR364D, TRP224E, TRP242D, TYR182E, VAL356D