3Q4U

crystal structure of the acvr1 kinase domain in complex with ldn- 193189

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 111
  • Norm. En. per Res.: -3.3037
• 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	-79.7469	-14.7624	-272.202	-366.7113	111	16	1	10595	3	38	40
A-C	-13.4408	-51.8174	-107.221	-172.4792	69	3	0	4600	4	20	17
A-D	0.0	0.0	-0.2182	-0.2182	16	0	0	76	0	4	2
B-C	-16.48	-32.4523	-32.6119	-81.5442	49	6	0	1791	0	15	12
B-D	-27.4909	-1.0804	-54.953	-83.5244	39	2	0	2352	0	8	7
C-D	-5.1859	7.9703	-77.9899	-75.2055	56	0	2	3473	0	22	19

Interface residues

• A-B: ALA205A, ALA205B, ALA267A, ALA267B, ARG202A, ARG202B, ARG206A, ARG206B, ARG240A, ARG240B, ARG247A, ARG247B, ARG258A, ARG258B, ARG273A, ARG273B, ASN253A, ASN253B, ASN372A, ASN372B, ASN373A, ASN373B, ASP207A, ASP207B, ASP241A, ASP241B, ASP269A, ASP269B, ASP369A, ASP369B, GLN228A, GLN228B, GLN278A, GLN278B, GLN367A, GLN367B, GLU242A, GLU242B, GLU250A, GLU250B, GLY264A, GLY371A, GLY371B, HIS274A, HIS274B, HIS284B, ILE208A, ILE208B, ILE266A, ILE266B, ILE282A, ILE282B, LEU251A, LEU251B, LEU257A, LEU279A, LEU279B, LEU281A, LEU281B, LEU368A, LEU368B, LYS243A, LYS243B, MET256A, MET256B, MET270A, MET270B, MET360A, MET360B, PHE246A, PHE246B, PHE265A, PHE265B, PRO374A, SER239A, SER239B, SER244A, SER244B, SER268A, SER268B, SER272A, SER272B, SER275A, SER275B, SER276A, SER276B, THR203A, THR203B, THR249A, THR249B, THR254A, THR254B, THR271A, THR271B, THR277A, THR277B, THR365B, TRP227A, TRP227B, TRP245A, TRP245B, TRP280A, TRP280B, TYR252A, TYR252B, VAL204A, VAL204B, VAL255A, VAL359B, VAL370A, VAL370B
• A-C: ALA205A, ARG206A, ARG224A, ARG224C, ARG273A, ARG307C, ARG417C, ASN231C, ASN421C, ASP207A, ASP269A, ASP293C, ASP301C, ASP426C, CYS213C, CYS305C, GLN228A, GLN278A, GLN296C, GLU212A, GLU212C, GLU221A, GLU230A, GLU287C, GLU425C, GLY215C, GLY229A, GLY289C, GLY422C, HIS274A, ILE208A, ILE423C, LEU210A, LEU211A, LEU211C, LEU295C, LEU297C, LEU300C, LYS216A, LYS216C, LYS346C, MET270A, MET288C, MET418C, SER226A, SER272A, SER275A, SER276A, SER290C, SER304C, THR203A, THR209A, THR271A, THR277A, THR298C, THR299C, THR302C, TRP223A, TRP227A, TRP280A, TYR285C, TYR292C, TYR294C, TYR427C, VAL204A, VAL214C, VAL303C, VAL419C, VAL424C
• A-D: ARG202A, ARG258A, ASP293D, GLN296D, GLN327A, GLY215D, LEU211D, LEU297D, LYS340D, MET256A, THR209D, THR326A, TRP223D, TYR292D, VAL204A, VAL214D
• B-C: ALA205B, ARG206B, ARG224C, ARG258B, ARG380C, ARG417C, ASN231B, ASN253B, ASN437C, ASP207B, ASP269B, ASP293C, ASP426C, ASP438C, CYS213C, GLN201B, GLN228B, GLN296C, GLN327B, GLU212C, GLU230B, GLY215C, GLY225C, GLY229B, GLY229C, HIS284B, ILE208B, ILE266B, LEU210C, LEU211C, LEU297C, LYS216C, LYS340C, LYS428C, MET256B, PHE265B, PRO429C, SER226B, SER226C, THR203B, THR209B, THR209C, TRP223C, TRP227B, TYR292C, TYR427C, VAL214C, VAL232B, VAL424C
• B-D: ALA205B, ARG202B, ARG206B, ARG224D, ARG273B, ARG417D, ASP293D, ASP301D, CYS213D, GLN201B, GLN278B, GLN296D, GLU212D, GLU221B, HIS274B, LEU210B, LEU210D, LEU211B, LEU211D, LEU297D, LEU300D, LYS216B, LYS346D, MET200B, MET288D, SER199B, SER275B, SER276B, SER304D, THR203B, THR209B, THR298D, THR299D, TRP223D, TYR294D, VAL204B, VAL214D, VAL419D, VAL424D
• C-D: ARG380D, ARG416C, ARG416D, ARG417D, ARG460C, ARG460D, ASN421C, ASN421D, ASN437C, ASN437D, ASN456C, ASN459C, ASN459D, ASP426C, ASP426D, ASP433C, ASP433D, ASP443C, ASP451C, GLN296D, GLN452C, GLN453C, GLU425C, GLU425D, GLY422D, ILE423C, ILE423D, ILE457C, LYS428C, LYS428D, LYS446C, PHE431C, PHE431D, PHE462C, PRO436C, PRO436D, PRO439C, PRO439D, PRO458C, PRO458D, SER420D, SER463C, SER463D, TRP412C, TYR427D, TYR432C, TYR432D, VAL419D, VAL424D, VAL434C, VAL434D, VAL435C, VAL435D, VAL447C, VAL447D, VAL450C