3RCW

crystal structure of the bromodomain of human brd1

• Total interactions analyzed: 28
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 58
  • Norm. En. per Res.: -4.0993
• 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	-48.4724	-100.8129	-88.4748	-237.7601	58	4	0	3544	10	60	53
A-D	-10.7801	4.3703	-75.4856	-81.8954	43	1	4	3450	2	23	24
A-G	-7.297	-35.9235	-63.6064	-106.827	32	0	1	3040	1	14	14
B-D	-8.3099	-35.7265	-69.9822	-114.0187	32	1	1	3140	1	14	14
B-G	-12.4994	4.8931	-103.49	-111.0963	47	6	6	4639	2	20	23
B-H	-12.2727	-53.8659	-76.4305	-142.5691	35	4	2	2898	4	16	17
C-G	-14.1673	5.5029	-67.5369	-76.2014	44	1	4	3179	0	24	23
D-H	0.0	0.0	-0.0145	-0.0145	2	0	0	11	0	1	1
E-H	-2.7806	-7.9192	-29.7986	-40.4984	28	0	1	1979	0	15	13
F-H	0.0	9.8838	-2.3494	7.5344	13	0	0	268	0	16	14

Interface residues

• A-B: ARG644A, ARG644B, ARG656A, ARG656B, ARG664A, ARG664B, ARG667A, ARG667B, ASN637A, ASN637B, ASP601A, ASP601B, ASP630A, ASP630B, ASP632A, ASP632B, ASP636A, ASP636B, GLU626A, GLU626B, GLU628A, GLU628B, GLU629A, GLU629B, GLY660B, HIS602A, HIS602B, HIS605A, HIS605B, HIS625A, HIS625B, ILE603A, ILE603B, ILE635A, ILE635B, LEU600A, LEU600B, LEU624A, LEU624B, LEU633A, LEU633B, LEU663A, LEU663B, LYS604A, LYS604B, LYS640A, LYS640B, MET639A, MET639B, PHE627A, PHE627B, PHE631A, PHE631B, PRO606A, PRO606B, TYR641A, TYR649A, TYR649B
• A-D: ALA666D, ALA678A, ARG572D, ARG664A, ARG664D, ARG667A, ARG667D, ARG668A, ARG668D, ASP576D, ASP580D, ASP657D, ASP671A, GLN577D, GLN658D, GLN665A, GLN665D, GLU669A, GLU669D, GLU676A, GLU677A, GLY674A, ILE673A, ILE673D, LEU567D, LEU570D, LEU571D, LEU575D, LEU578D, LEU624D, LEU663D, LEU675A, LYS581D, PRO566D, SER573D, SER672A, SER672D, VAL569D, VAL574D, VAL661D, VAL662D, VAL670A, VAL670D
• A-G: ALA584G, ALA588G, ALA651G, ALA652G, ARG585G, ARG650G, ARG654G, ASP580G, ASP582G, ASP598A, ASP601A, GLN589G, GLN658G, GLU595A, HIS602A, ILE586G, LEU593A, LEU600A, LEU655G, LYS581G, LYS594A, PHE587G, PHE648G, PRO583G, PRO597A, SER592A, THR646G, TYR599A, TYR641A, TYR649G, VAL596A, VAL647G
• B-D: ALA584D, ALA588D, ALA651D, ALA652D, ARG585D, ARG650D, ARG654D, ASP580D, ASP582D, ASP598B, ASP601B, GLN589D, GLN658D, GLU595B, HIS602B, ILE586D, LEU593B, LEU600B, LEU655D, LYS581D, LYS594B, PHE587D, PHE648D, PRO583D, PRO597B, SER592B, THR646D, TYR599B, TYR641B, TYR649D, VAL596B, VAL647D
• B-G: ALA666G, ALA678B, ARG572G, ARG664B, ARG664G, ARG667B, ARG667G, ARG668B, ARG668G, ASP576G, ASP580G, ASP657G, ASP671B, GLN577G, GLN658G, GLN665B, GLN665G, GLU669B, GLU669G, GLU676B, GLU677B, GLY674B, GLY680B, ILE673B, ILE673G, LEU567G, LEU570G, LEU571G, LEU575G, LEU578G, LEU624G, LEU663G, LEU675B, LYS581G, PRO566G, SER573G, SER672B, SER672G, SER679B, THR565G, THR568G, VAL569G, VAL574G, VAL661G, VAL662G, VAL670B, VAL670G
• B-H: ALA584B, ALA643H, ALA651B, ALA652B, ARG585B, ARG650B, ARG654B, ASP580B, ASP582B, ASP598H, ASP601H, GLN658B, GLU595B, GLU595H, HIS602H, ILE586B, ILE603H, LEU593H, LEU600H, LEU655B, LYS581B, LYS594B, LYS594H, LYS604H, PHE587B, PHE648B, PRO583B, PRO597H, SER592B, THR646B, TYR599H, TYR641H, VAL596B, VAL596H, VAL647B
• C-G: ALA610C, ALA610G, ALA618G, ARG572G, ARG613G, ARG615G, ASP601C, ASP608C, GLN589C, GLN589G, GLN619G, GLU595C, GLU617G, GLU626G, GLY620G, HIS605C, ILE603C, LEU567G, LEU593C, LEU593G, LEU600C, LEU600G, LEU616G, LEU633C, LYS594C, LYS604C, LYS614C, LYS614G, LYS622G, MET607C, MET607G, MET612G, PRO590C, PRO590G, PRO597C, PRO606C, SER592C, THR565G, THR611C, THR611G, TYR599C, TYR621G, VAL591C, VAL596C
• D-H: LYS594H, VAL647D
• E-H: ALA584H, ALA588H, ALA651H, ALA652H, ARG585H, ARG650H, ARG654H, ASP582H, ASP598E, ASP601E, GLN658H, GLU595E, ILE586H, LEU593E, LEU600E, LEU655H, LYS581H, LYS594E, PHE587H, PHE648H, PRO583H, PRO597E, SER592E, THR646H, TYR599E, TYR641E, VAL596E, VAL647H
• F-H: ARG572H, ARG613H, ARG650F, ARG654F, ASP576H, ASP657F, GLN658F, GLU617H, LYS581F, SER573H, VAL569H, VAL653F, VAL661F