3R2A

crystal structure of rxralpha ligand-binding domain complexed with corepressor smrt2 and antagonist rhein

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 117
  • Norm. En. per Res.: -2.753
• Hub Node: A(4)

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	-16.8346	-64.4	-217.835	-299.0696	111	5	9	10960	13	55	43
A-C	0.0	-13.7083	-109.084	-122.7923	60	6	3	4837	1	16	15
A-D	-6.5661	77.343	-99.6677	-28.8909	108	31	10	12059	0	26	27
A-F	0.0	0.0	12.9843	12.9843	12	2	0	711	0	0	0
B-C	-20.8572	-8.7305	-68.8934	-98.4811	115	72	8	13321	0	26	28
B-D	0.0	-10.7352	-97.1193	-107.8545	55	0	3	4443	0	10	13
B-E	0.0	6.6108	-26.7468	-20.136	26	9	3	2660	0	2	2
C-D	-49.6044	-62.7028	-209.789	-322.0962	117	14	7	11555	9	56	43
C-E	0.0	0.0	-0.4536	-0.4536	8	0	0	85	0	0	1
D-F	0.0	7.1728	-61.2111	-54.0383	34	5	7	3907	0	2	2

Interface residues

• A-B: ALA344B, ALA387A, ALA387B, ALA391A, ALA398A, ALA398B, ALA416A, ALA416B, ALA424A, ALA424B, ARG348A, ARG348B, ARG393A, ARG393B, ARG414A, ARG414B, ARG421A, ARG421B, ARG426A, ARG426B, ASN306B, ASN377A, ASN377B, ASP347B, ASP359A, ASP359B, ASP379A, ASP379B, CYS432B, GLN411B, GLU307A, GLU307B, GLU352A, GLU352B, GLU390A, GLU390B, GLU394A, GLU394B, GLU401A, GLU401B, GLU434A, GLU434B, GLY413A, GLY413B, GLY429A, GLY429B, ILE373A, ILE373B, ILE428A, ILE428B, LEU353A, LEU353B, LEU370A, LEU370B, LEU383A, LEU383B, LEU400A, LEU400B, LEU418A, LEU418B, LEU419A, LEU419B, LEU420A, LEU420B, LEU422A, LEU422B, LEU425A, LEU425B, LEU430A, LEU430B, LEU433A, LEU433B, LEU441A, LEU441B, LYS356A, LYS356B, LYS381A, LYS381B, LYS405A, LYS405B, LYS417A, LYS417B, LYS431A, LYS431B, PHE376A, PHE415A, PHE415B, PHE438A, PRO378A, PRO378B, PRO386A, PRO386B, PRO412A, PRO412B, PRO423A, PRO423B, SER355B, SER380A, SER380B, SER427A, SER427B, THR351A, THR351B, TYR397A, TYR397B, VAL349B, VAL374A, VAL374B, VAL389B, VAL396A, VAL396B
• A-C: ALA340A, ALA340C, ALA344A, ALA344C, ARG348A, ARG348C, ASN335A, ASN335C, ASP347A, ASP347C, ASP444A, ASP444C, CYS432A, CYS432C, GLU434A, GLU434C, GLY341A, GLY341C, GLY343A, GLY343C, GLY443A, GLY443C, HIS338A, HIS338C, HIS435A, HIS435C, ILE345A, ILE345C, ILE428C, ILE442A, ILE442C, ILE447A, ILE447C, LEU430A, LEU430C, LEU433A, LEU433C, LEU436A, LEU436C, LEU441A, LEU441C, LYS431A, LYS431C, LYS440A, LYS440C, PHE437A, PHE437C, PHE438A, PHE438C, PHE439A, PHE439C, PRO446A, PRO446C, SER339A, SER339C, SER427C, THR445A, THR445C, VAL342A, VAL342C
• A-D: ALA272A, ALA272D, ALA283A, ALA303A, ALA303D, ALA457D, ARG302A, ARG302D, ASN306A, ASN306D, ASP273A, ASP273D, ASP295A, ASP296A, ASP379A, ASP379D, ASP444A, ASP444D, ASP448A, ASP448D, CYS269A, CYS269D, CYS432A, CYS432D, GLN270A, GLN270D, GLN275A, GLN297A, GLN460D, GLU281A, GLU307A, GLU434A, GLU434D, GLU453A, GLU453D, GLU456D, GLY304A, GLY382A, GLY382D, GLY429A, GLY443A, GLY443D, HIS435A, HIS435D, HIS459D, ILE299A, ILE299D, ILE442A, ILE442D, ILE447A, ILE447D, LEU276A, LEU276D, LEU279A, LEU279D, LEU294A, LEU300A, LEU301A, LEU309A, LEU309D, LEU375A, LEU430A, LEU430D, LEU433A, LEU433D, LEU436A, LEU436D, LEU441A, LEU441D, LEU451A, LEU451D, LEU455D, LYS274D, LYS284A, LYS381A, LYS381D, LYS431A, LYS431D, LYS440A, LYS440D, MET452A, MET452D, MET454D, MET461D, PHE277A, PHE289A, PHE437A, PHE437D, PHE438A, PHE438D, PHE439A, PHE439D, PHE450A, PHE450D, PRO446A, PRO446D, PRO458D, SER290A, SER380A, SER380D, THR445A, THR445D, THR449A, THR449D, TRP305A, TRP305D, VAL280A, VAL298A
• A-F: ASN2338F, ASP448A, GLU453A, GLY2340F, LEU2341F, LEU451A, MET2339F, MET452A, PHE450A, PRO446A, THR2337F, THR449A
• B-C: ALA271C, ALA272B, ALA272C, ALA283C, ALA303B, ALA303C, ALA457B, ARG302B, ARG302C, ASN306B, ASN306C, ASN377C, ASP273B, ASP273C, ASP295C, ASP296C, ASP379B, ASP444B, ASP444C, ASP448B, ASP448C, CYS269B, CYS269C, CYS432B, CYS432C, GLN270B, GLN270C, GLN275B, GLN275C, GLN297C, GLN460B, GLU281C, GLU307C, GLU434B, GLU434C, GLU453B, GLU453C, GLU456B, GLY304B, GLY304C, GLY382B, GLY429C, GLY443B, GLY443C, HIS435B, HIS435C, HIS459B, ILE299B, ILE299C, ILE442B, ILE442C, ILE447B, ILE447C, LEU276B, LEU276C, LEU279C, LEU292C, LEU294C, LEU300B, LEU300C, LEU301B, LEU301C, LEU308C, LEU309C, LEU383B, LEU430B, LEU430C, LEU433B, LEU433C, LEU436B, LEU436C, LEU441B, LEU441C, LEU451B, LEU451C, LEU455B, LYS274B, LYS284C, LYS381B, LYS381C, LYS431B, LYS431C, LYS440B, LYS440C, MET452B, MET452C, MET454B, MET461B, PHE277B, PHE277C, PHE289C, PHE437B, PHE437C, PHE438B, PHE438C, PHE439B, PHE439C, PHE450B, PHE450C, PRO293C, PRO446B, PRO446C, PRO458B, SER290C, SER380B, SER380C, THR445B, THR445C, THR449B, THR449C, TRP305B, TRP305C, VAL280C, VAL298B, VAL298C
• B-D: ALA337B, ALA340B, ALA340D, ALA344B, ALA344D, ARG348B, ARG348D, ASN335B, ASN335D, ASP444B, ASP444D, CYS432B, CYS432D, GLU352B, GLU434B, GLU434D, GLY341B, GLY341D, GLY343B, GLY343D, GLY443B, GLY443D, HIS338B, HIS338D, HIS435B, HIS435D, ILE345B, ILE345D, ILE442B, ILE442D, LEU430B, LEU430D, LEU433B, LEU433D, LEU436B, LEU436D, LEU441B, LEU441D, LYS431B, LYS431D, PHE437B, PHE437D, PHE438B, PHE438D, PHE439B, PHE439D, PRO446B, PRO446D, SER336D, SER339B, SER339D, THR445B, THR445D, VAL342B, VAL342D
• B-E: ALA2343E, ALA283B, ALA303B, ARG302B, ASN2338E, ASP295B, GLN297B, GLU2342E, GLU281B, GLY2340E, ILE2344E, ILE299B, LEU2341E, LEU276B, LEU279B, LEU294B, LEU300B, LEU301B, LYS284B, MET2339E, PHE277B, PHE289B, SER290B, TRP305B, VAL280B, VAL298B
• C-D: ALA344C, ALA344D, ALA387C, ALA387D, ALA391C, ALA398C, ALA398D, ALA416C, ALA416D, ALA424C, ALA424D, ARG334D, ARG348C, ARG348D, ARG393C, ARG393D, ARG414C, ARG414D, ARG421C, ARG421D, ARG426C, ARG426D, ASN377C, ASN377D, ASP347C, ASP347D, ASP359C, ASP359D, ASP379C, ASP379D, CYS432C, GLN411C, GLN411D, GLU307C, GLU307D, GLU352C, GLU352D, GLU390C, GLU390D, GLU394C, GLU394D, GLU401C, GLU401D, GLU434C, GLU434D, GLY343D, GLY413C, GLY413D, GLY429C, GLY429D, ILE345D, ILE373C, ILE373D, ILE428C, ILE428D, LEU350D, LEU353C, LEU353D, LEU370C, LEU370D, LEU400C, LEU400D, LEU418C, LEU418D, LEU419C, LEU419D, LEU420C, LEU420D, LEU422C, LEU422D, LEU425C, LEU425D, LEU430C, LEU430D, LEU433C, LEU433D, LEU441C, LEU441D, LYS356C, LYS356D, LYS381C, LYS381D, LYS405C, LYS405D, LYS417C, LYS417D, LYS431C, LYS431D, MET360D, PHE346D, PHE376C, PHE415C, PHE415D, PHE438C, PRO378C, PRO378D, PRO386C, PRO386D, PRO412C, PRO412D, PRO423C, PRO423D, SER355C, SER380C, SER380D, SER427C, SER427D, THR351C, THR351D, TYR397C, TYR397D, VAL349C, VAL349D, VAL374C, VAL374D, VAL396C, VAL396D
• C-E: ASN2338E, GLU453C, GLY2340E, LEU2341E, LEU451C, MET452C, PHE450C, THR449C
• D-F: ALA2343F, ALA283D, ALA303D, ARG302D, ASN2338F, ASP273D, ASP295D, GLN275D, GLN297D, GLU2342F, GLU281D, GLY2340F, GLY304D, ILE2344F, ILE2345F, ILE299D, LEU2341F, LEU276D, LEU279D, LEU294D, LEU300D, LEU301D, LYS274D, LYS284D, MET2339F, MET452D, PHE277D, PHE289D, SER290D, THR2337F, THR278D, TRP305D, VAL280D, VAL298D