3H52

crystal structure of the antagonist form of human glucocorticoid receptor

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 181
  • Norm. En. per Res.: -4.2092
• Hub Node: A(5)

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	-22.9692	-62.7822	-191.687	-277.4384	86	6	5	8479	4	19	9
A-C	0.0	0.0	-0.3662	-0.3662	17	0	0	100	0	5	9
A-D	-88.5267	-37.4994	-635.844	-761.8702	181	21	28	24785	6	39	23
A-N	-3.6102	3.7123	-116.893	-116.7909	58	11	10	6554	0	5	12
A-M	0.0	0.0	-0.021	-0.021	2	0	0	9	0	3	4
B-C	-103.2407	-42.2897	-583.697	-729.2273	180	28	26	23500	5	38	22
B-D	0.0	0.0	-53.7703	-53.7703	51	2	2	2548	0	0	8
B-N	0.0	0.0	-2.8823	-2.8823	15	0	0	282	0	3	0
B-M	-10.7378	11.7576	-119.908	-118.8883	50	2	11	5610	2	8	10
C-D	-19.8897	-39.2862	-93.537	-152.7129	80	7	1	4880	2	20	9
C-N	0.0	0.0	-3.0462	-3.0462	8	0	0	183	0	0	1
D-N	0.0	0.0	-0.0469	-0.0469	5	0	0	22	0	0	0

Interface residues

• A-B: ALA546B, ALA573A, ALA578A, ALA580A, ALA684A, ALA688A, ALA754B, ARG569A, ARG585A, ARG690A, ASN564A, ASN586A, ASN759B, ASP590A, ASP591A, ASP687A, ASP742B, GLN570A, GLN592A, GLN683A, GLU537B, GLU540B, GLU542B, GLU696A, GLU748B, GLU751B, GLU755B, GLY547B, GLY567A, GLY568A, GLY583A, HIS588A, ILE539B, ILE572A, ILE581A, ILE689A, ILE747B, ILE756B, ILE761B, LEU528B, LEU535B, LEU536B, LEU544B, LEU566A, LEU587A, LEU589A, LEU672A, LEU680A, LEU685A, LEU741B, LYS576A, LYS579A, LYS681A, LYS743B, MET565A, MET691A, MET745B, MET752A, PHE584A, PHE686A, PHE737B, PHE740B, PHE749B, PRO530B, PRO541B, PRO582A, PRO750B, PRO762B, SER534B, SER682A, SER746B, THR529B, THR531B, THR561A, THR668A, THR692A, THR739B, THR744B, THR758B, TRP577A, TYR545B, TYR693A, VAL533B, VAL538B, VAL543B, VAL575A
• A-C: ALA573A, ALA580A, ARG569A, ARG585A, ARG704C, ASP626A, ASP626C, GLU661C, LEU664C, LYS576A, LYS576C, LYS579A, LYS703C, PRO582A, PRO625A, PRO625C, TYR660C
• A-D: ALA546A, ALA546D, ALA573A, ALA573D, ALA574A, ALA574D, ALA578A, ALA578D, ALA580A, ALA580D, ALA607A, ALA607D, ALA624A, ALA624D, ALA700A, ALA700D, ARG558A, ARG558D, ARG569A, ARG569D, ARG585A, ARG585D, ARG611A, ARG611D, ARG633A, ASP549A, ASP549D, ASP554A, ASP554D, ASP626A, ASP626D, CYS622A, CYS622D, CYS665A, CYS665D, GLN570A, GLN570D, GLN615A, GLN615D, GLU537A, GLU537D, GLU540A, GLU540D, GLU542A, GLU542D, GLU661A, GLU661D, GLU662A, GLU662D, GLU696A, GLU696D, GLU748A, GLY547A, GLY547D, GLY567A, GLY567D, GLY568A, GLY568D, GLY583A, GLY583D, ILE539A, ILE539D, ILE559A, ILE559D, ILE572A, ILE572D, ILE581A, ILE581D, ILE628A, ILE628D, ILE629D, ILE689A, ILE689D, ILE694A, ILE694D, ILE747A, LEU532A, LEU532D, LEU535A, LEU535D, LEU536A, LEU536D, LEU544A, LEU544D, LEU563A, LEU563D, LEU566A, LEU566D, LEU608A, LEU627A, LEU627D, LEU664A, LEU664D, LEU669A, LEU669D, LEU671D, LEU672A, LEU697A, LEU697D, LYS576A, LYS576D, LYS579A, LYS579D, LYS667A, LYS667D, LYS695A, LYS695D, LYS699A, LYS699D, LYS703A, LYS703D, MET565A, MET565D, MET604A, MET604D, MET666A, MET666D, MET752A, MET752D, PHE584A, PHE584D, PHE623A, PHE623D, PHE749A, PRO530A, PRO541A, PRO541D, PRO553A, PRO553D, PRO582A, PRO582D, PRO625A, PRO625D, SER534A, SER534D, SER550A, SER550D, SER551A, SER551D, SER555A, SER555D, SER659D, THR531A, THR531D, THR556A, THR556D, THR561A, THR561D, THR562A, THR562D, THR668A, THR668D, THR692A, THR692D, TRP557A, TRP557D, TRP577A, TRP577D, TRP610A, TRP610D, TYR545A, TYR545D, TYR548A, TYR548D, TYR660A, TYR660D, TYR663A, TYR663D, TYR693A, TYR693D, VAL533A, VAL533D, VAL538A, VAL538D, VAL543A, VAL543D, VAL552A, VAL552D, VAL571A, VAL571D, VAL575A
• A-N: ALA2270N, ALA573A, ALA574A, ALA578A, ALA754A, ARG2268N, ARG569A, ARG585A, ASN2260N, ASN564A, ASN759A, ASP2265N, ASP590A, ASP591A, GLN570A, GLN592A, GLN597A, GLN760A, GLU2264N, GLU751A, GLU755A, GLY2262N, GLY2273N, GLY567A, GLY568A, HIS588A, ILE2266N, ILE2267N, ILE572A, ILE756A, ILE757A, LEU2261N, LEU2263N, LEU2271N, LEU589A, LEU595A, LEU596A, LEU671A, LEU733A, LYS2269N, LYS576A, LYS579A, MET2272N, MET565A, MET593A, MET601A, MET604A, MET752A, PHE584A, SER2274N, SER599A, THR594A, THR758A, TRP577A, TRP600A, TYR598A, VAL571A, VAL575A
• A-M: ASP2265M, HIS588A
• B-C: ALA546B, ALA546C, ALA573B, ALA573C, ALA574B, ALA574C, ALA578B, ALA578C, ALA580B, ALA580C, ALA607B, ALA607C, ALA624B, ALA624C, ALA700B, ALA700C, ALA754C, ARG558B, ARG558C, ARG569B, ARG569C, ARG585B, ARG585C, ARG611B, ARG611C, ARG633B, ASP549B, ASP549C, ASP554B, ASP554C, ASP626B, ASP626C, CYS622B, CYS665B, CYS665C, GLN570B, GLN570C, GLN615C, GLU537B, GLU537C, GLU540B, GLU540C, GLU542B, GLU542C, GLU661B, GLU661C, GLU662B, GLU662C, GLU696B, GLU696C, GLU748B, GLU751B, GLY547B, GLY547C, GLY567B, GLY567C, GLY568B, GLY568C, GLY583B, ILE539B, ILE539C, ILE559B, ILE559C, ILE572B, ILE572C, ILE581B, ILE581C, ILE628B, ILE628C, ILE629B, ILE689B, ILE689C, ILE694B, ILE701B, ILE701C, ILE747B, LEU532B, LEU532C, LEU535B, LEU535C, LEU536B, LEU536C, LEU544B, LEU544C, LEU563B, LEU563C, LEU566B, LEU566C, LEU603C, LEU627B, LEU627C, LEU664B, LEU664C, LEU669B, LEU669C, LEU697B, LEU697C, LYS576B, LYS576C, LYS579B, LYS579C, LYS667B, LYS667C, LYS695B, LYS695C, LYS699B, LYS699C, LYS703B, LYS703C, LYS743B, MET560C, MET565B, MET565C, MET604B, MET604C, MET666B, MET666C, MET752B, PHE584B, PHE584C, PHE623B, PHE623C, PRO530B, PRO541B, PRO541C, PRO553B, PRO553C, PRO582B, PRO582C, PRO625B, PRO625C, SER534B, SER534C, SER550B, SER550C, SER551B, SER551C, SER555B, SER555C, SER659C, THR531B, THR531C, THR556B, THR556C, THR561B, THR561C, THR562B, THR562C, THR668B, THR668C, THR692B, THR692C, TRP557B, TRP557C, TRP577B, TRP577C, TRP610B, TRP610C, TYR545B, TYR545C, TYR548B, TYR548C, TYR660B, TYR660C, TYR663B, TYR663C, TYR693B, TYR693C, VAL533B, VAL533C, VAL538B, VAL538C, VAL543B, VAL543C, VAL552B, VAL552C, VAL571B, VAL571C, VAL575B, VAL575C
• B-D: ALA546D, ALA754D, ARG569D, ASN564D, ASP549B, GLU537B, GLU540B, GLU540D, GLU542B, GLU542D, GLU751D, GLU755D, GLY547D, GLY568D, ILE539D, ILE747B, ILE757D, LEU528B, LEU532B, LEU532D, LEU535B, LEU535D, LEU536B, LEU536D, LEU544B, LEU544D, LEU753D, MET565D, MET745B, MET752D, PHE740D, PRO530B, PRO530D, PRO541D, SER534B, SER534D, SER550B, THR529B, THR531B, THR561D, THR739D, THR758D, TRP557D, TYR545B, TYR545D, TYR548B, VAL533B, VAL538B, VAL538D, VAL543B, VAL543D
• B-N: ALA2270N, ASN2260N, GLU542B, GLY2273N, ILE2266N, ILE539B, LEU2261N, LEU2271N, LEU528B, LEU535B, LYS2269N, MET2272N, SER2274N, THR529B, VAL538B
• B-M: ALA2270M, ALA573B, ALA574B, ALA578B, ARG2268M, ARG569B, ARG585B, ASN759B, ASP2265M, ASP590B, ASP591B, GLN592B, GLN597B, GLN760B, GLU751B, GLU755B, GLY2273M, GLY567B, GLY568B, HIS588B, ILE2266M, ILE2267M, ILE572B, ILE756B, ILE757B, LEU2271M, LEU587B, LEU589B, LEU595B, LEU596B, LEU603B, LEU753B, LYS2269M, LYS576B, LYS579B, LYS763B, MET2272M, MET593B, MET601B, MET604B, MET752B, PHE584B, SER2274M, SER599B, THR594B, TRP577B, TRP600B, TYR598B, VAL571B, VAL575B
• C-D: ALA546D, ALA580C, ALA624C, ALA684C, ALA688C, ALA700C, ALA754D, ARG585C, ARG611C, ARG614C, ARG690C, ARG704C, ASN586C, ASN759D, ASP549D, ASP626C, ASP687C, CYS622C, GLN597D, GLN615C, GLN738D, GLN760D, GLU537D, GLU540D, GLU542D, GLU661C, GLU751D, GLU755D, GLY547D, GLY583C, ILE539D, ILE581C, ILE628C, ILE689C, ILE694C, ILE756D, ILE757D, ILE761D, LEU535D, LEU536D, LEU544D, LEU587C, LEU627C, LEU664C, LEU685C, LEU741D, LYS695C, LYS699C, LYS703C, MET593D, MET691C, MET752D, PHE584C, PHE686C, PHE737D, PHE740D, PRO530D, PRO541D, PRO582C, PRO625C, SER534D, SER551D, SER612C, SER616C, SER659C, THR692C, THR739D, THR758D, TRP557D, TRP610C, TYR545D, TYR548D, TYR613C, TYR660C, TYR663C, TYR693C, VAL538D, VAL543D, VAL658C, VAL702C
• C-N: ALA2270N, ALA580C, ARG585C, GLY2273N, LYS2269N, LYS576C, MET2272N, SER2274N
• D-N: ARG569D, ASN2260N, ILE572D, MET565D, MET752D