2GWC

crystal structure of plant glutamate cysteine ligase in complex with a transition state analogue

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 38
  • Norm. En. per Res.: -2.4353
• 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	-7.8284	0.9616	-135.435	-142.3017	77	2	4	5392	8	32	26
A-C	-13.5665	1.1094	-89.4371	-101.8942	57	5	1	4071	1	20	13
A-E	-15.3242	-35.4993	-41.7195	-92.5431	38	3	0	2106	3	45	38
A-F	0.0	28.8087	-1.6981	27.1105	33	8	0	1817	0	31	23
A-G	0.0	1.0814	-3.2012	-2.1199	19	0	0	388	0	5	3
B-D	-12.6955	-22.7771	-98.1234	-133.5959	60	6	1	4300	1	20	13
B-E	-17.3987	-2.5518	-13.9649	-33.9154	28	2	0	690	2	12	25
B-G	0.0	0.0	-0.1409	-0.1409	4	0	0	44	0	3	2
C-D	-16.2293	-7.9097	-140.307	-164.4461	80	2	4	5558	9	32	26
E-F	-6.9923	0.9921	-132.982	-138.9823	80	1	3	5302	8	31	27
E-G	0.0	-6.0154	-7.3014	-13.3168	27	0	0	679	0	17	15
G-H	-2.3517	-2.0952	-138.85	-143.2969	78	3	4	5569	7	32	26

Interface residues

• A-B: ALA179A, ALA179B, ALA190A, ALA190B, ARG134A, ARG134B, ARG395A, ARG395B, ASN129A, ASN182A, ASN182B, ASN477A, ASN477B, CYS178A, CYS178B, CYS398A, CYS398B, GLN176A, GLN176B, GLN187A, GLN187B, GLU126A, GLU126B, GLU133A, GLU133B, GLU136A, GLU136B, GLU172A, GLU172B, GLU180A, GLU180B, GLU193A, GLU193B, GLU194A, GLU194B, GLU472A, GLU472B, GLY469A, GLY469B, GLY474A, GLY474B, HIS175A, HIS175B, LEU171A, LEU171B, LEU174A, LEU174B, LEU185A, LEU185B, LYS189A, LYS189B, LYS471A, LYS471B, PHE135A, PHE135B, PHE475A, PHE475B, SER130A, SER130B, SER183A, SER183B, THR173A, THR173B, THR177A, THR177B, TRP394A, TRP394B, TYR186A, TYR186B, TYR470A, TYR470B, VAL181A, VAL181B, VAL191A, VAL191B, VAL473A, VAL473B
• A-C: ALA351C, ALA77A, ALA88A, ALA91A, ARG101A, ARG334C, ARG347C, ARG382A, ASN335C, ASN365A, ASP144C, ASP250A, ASP85A, CYS356C, CYS94A, GLN348C, GLU138A, GLU360C, GLU368A, GLU79A, GLU79C, GLU98A, GLY143C, GLY336C, GLY352C, GLY359C, GLY93A, ILE87A, LEU354C, LEU357C, LEU361A, LEU361C, LEU81A, LEU86A, LEU90A, LYS150A, LYS153A, LYS337C, LYS353C, LYS95A, LYS97A, LYS99A, PRO355C, PRO358C, PRO362A, PRO80A, SER252A, SER92A, SER96A, THR363A, THR78A, TRP100A, TRP367A, TYR333C, TYR364A, TYR89A, VAL339C
• A-E: ARG467A, ARG467E, ARG468E, ARG484A, ASN477A, ASP410E, ASP412E, ASP456A, ASP463A, ASP463E, GLU172E, GLU455A, GLU466A, GLU466E, GLU481A, GLU98E, GLY448A, GLY464E, GLY469E, HIS452A, LEU449A, LEU458A, LEU465E, LYS451A, LYS459A, LYS459E, LYS462A, LYS462E, LYS471E, LYS97E, SER96E, THR480A, THR485A, TYR470E, VAL453A, VAL473A, VAL473E, VAL483A
• A-F: ALA125F, ALA427A, ARG446A, ASN129F, ASP122F, ASP144F, ASP423A, ASP447A, ASP456A, GLN123F, GLU126F, GLU133F, GLU428A, GLU455A, GLY143F, GLY448A, HIS452A, ILE124F, ILE146F, ILE147F, LEU127F, LEU128F, LEU420A, LEU449A, LYS139F, LYS145F, LYS459A, PHE445A, SER130F, THR425A, TRP424A, TYR121F, VAL453A
• A-G: ALA427G, ARG429G, ASN498A, ASP312G, GLN319G, GLN503A, GLU430G, GLU495A, GLU500A, GLY499A, GLY502A, LYS301G, PHE309G, PRO308G, PRO426G, PRO507A, SER504A, THR425G, TRP501A
• B-D: ALA351B, ALA77D, ALA88D, ALA91D, ARG101D, ARG334B, ARG347B, ARG382D, ASN335B, ASN365D, ASP144B, ASP250D, ASP85D, CYS356B, CYS94D, GLN348B, GLU138D, GLU360B, GLU368D, GLU79B, GLU79D, GLU84D, GLU98D, GLY143B, GLY336B, GLY352B, GLY359B, GLY93D, ILE87D, LEU354B, LEU357B, LEU361B, LEU361D, LEU81D, LEU86D, LEU90D, LYS150D, LYS153D, LYS337B, LYS353B, LYS95D, LYS97D, LYS99D, PHE251D, PRO170D, PRO355B, PRO358B, PRO362D, PRO80D, SER252D, SER92D, SER96D, THR363D, THR78D, TRP100D, TRP367D, TYR333B, TYR364D, TYR89D, VAL339B
• B-E: ALA255E, ALA422E, ARG117B, ARG259E, ASN114B, ASP122B, ASP312E, ASP313E, ASP412E, ASP419E, ASP423E, GLN123B, GLN415E, GLU112B, GLU126B, GLU193B, GLU194B, GLU411E, GLY196B, ILE197B, LEU418E, LEU420E, LYS120B, SER314E, SER416E, THR115B, THR421E, VAL113B
• B-G: GLU500B, GLY499B, PRO444G, THR439G
• C-D: ALA179C, ALA179D, ALA190C, ALA190D, ARG134C, ARG134D, ARG395C, ARG395D, ASN129C, ASN129D, ASN182C, ASN182D, ASN477C, ASN477D, CYS178C, CYS178D, CYS398C, CYS398D, GLN176C, GLN176D, GLN187C, GLN187D, GLU126D, GLU133C, GLU133D, GLU136C, GLU136D, GLU172C, GLU172D, GLU180C, GLU180D, GLU193C, GLU193D, GLU194C, GLU194D, GLU472C, GLU472D, GLY469C, GLY469D, GLY474C, GLY474D, HIS175C, HIS175D, HIS184C, HIS184D, ILE131D, LEU171C, LEU171D, LEU174C, LEU174D, LEU185C, LEU185D, LYS189C, LYS189D, LYS471C, LYS471D, PHE135C, PHE135D, PHE475C, PHE475D, SER130C, SER130D, SER183C, SER183D, THR173C, THR173D, THR177C, THR177D, TRP394C, TRP394D, TYR186C, TYR186D, TYR470C, TYR470D, VAL181C, VAL181D, VAL191C, VAL191D, VAL473C, VAL473D
• E-F: ALA179E, ALA179F, ALA190E, ALA190F, ARG134E, ARG134F, ARG395E, ARG395F, ASN129F, ASN182E, ASN182F, ASN477E, ASN477F, CYS178E, CYS178F, CYS398E, CYS398F, GLN176E, GLN176F, GLN187E, GLN187F, GLU126F, GLU133E, GLU133F, GLU136E, GLU136F, GLU172E, GLU172F, GLU180E, GLU180F, GLU193E, GLU193F, GLU194E, GLU194F, GLU472E, GLU472F, GLY469E, GLY469F, GLY474E, GLY474F, HIS175E, HIS175F, HIS184E, HIS184F, ILE131F, LEU171E, LEU171F, LEU174E, LEU174F, LEU185E, LEU185F, LYS139F, LYS189E, LYS189F, LYS471E, LYS471F, PHE135E, PHE135F, PHE475E, PHE475F, SER130E, SER130F, SER183E, SER183F, THR173E, THR173F, THR177E, THR177F, TRP394E, TRP394F, TYR186E, TYR186F, TYR470E, TYR470F, VAL181E, VAL181F, VAL191E, VAL191F, VAL473E, VAL473F
• E-G: ARG209G, ARG210G, ARG225G, ARG241G, ARG446E, ARG484E, ASN226G, ASN286G, ASP447E, GLU211G, GLU282G, GLU455E, GLU481E, GLY232G, GLY448E, HIS452E, LEU236G, LEU449E, LYS230G, LYS284G, LYS442E, LYS451E, PRO229G, PRO285G, SER233G, THR281G, THR485E
• G-H: ALA179G, ALA179H, ALA190G, ALA190H, ARG134G, ARG134H, ARG395G, ARG395H, ASN129G, ASN182G, ASN182H, ASN477G, ASN477H, CYS178G, CYS178H, CYS398G, CYS398H, GLN176G, GLN176H, GLN187G, GLN187H, GLU126G, GLU133G, GLU133H, GLU136G, GLU136H, GLU172G, GLU172H, GLU180G, GLU180H, GLU193G, GLU193H, GLU194G, GLU194H, GLU472G, GLU472H, GLY469G, GLY469H, GLY474G, GLY474H, HIS175G, HIS175H, HIS184G, HIS184H, ILE131G, LEU171H, LEU174G, LEU174H, LEU185G, LEU185H, LYS189G, LYS189H, LYS471G, LYS471H, PHE135G, PHE135H, PHE475G, PHE475H, SER130G, SER130H, SER183G, SER183H, THR173G, THR173H, THR177G, THR177H, TRP394G, TRP394H, TYR186G, TYR186H, TYR470G, TYR470H, VAL181G, VAL181H, VAL191G, VAL191H, VAL473G, VAL473H