3AHA

crystal structure of the complex between gp41 fragments n36 and c34 mutant n126k/e137q

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 65
  • Norm. En. per Res.: -3.0355
• 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	-10.9082	17.9799	-204.381	-197.3093	65	4	9	7797	2	7	9
A-C	-4.6711	0.0	-163.953	-168.6241	70	1	13	7434	0	1	2
A-D	0.0	0.0	-0.0031	-0.0031	6	0	0	5	0	0	0
A-E	-2.6662	0.0	-155.934	-158.6002	71	2	13	7155	0	1	2
A-F	-5.3063	-5.3846	-128.727	-139.4179	60	5	3	5489	0	7	6
B-C	-5.8437	-7.5063	-120.684	-134.034	59	8	3	5307	1	8	5
B-E	0.0	0.0	-0.0007	-0.0007	4	0	0	2	0	0	0
C-D	-5.5871	23.9168	-213.834	-195.5044	65	4	11	8040	0	9	9
C-E	-10.4757	0.0	-141.618	-152.0937	70	2	13	6991	0	1	1
C-F	0.0	0.0	-0.0006	-0.0006	4	0	0	2	0	0	0
D-E	-5.7128	-9.0896	-125.762	-140.5644	61	6	3	5480	1	8	6
E-F	-10.5671	23.4677	-205.829	-192.9283	65	2	11	7827	0	8	9

Interface residues

• A-B: ALA47A, ALA50A, ARG122B, ARG46A, ARG68A, ASN125B, ASN140B, ASN145B, ASN42A, ASN43A, ASP121B, ASP36A, GLN137B, GLN139B, GLN141B, GLN142B, GLN39A, GLN40A, GLN41A, GLN51A, GLN52A, GLN56A, GLN64A, GLN66A, GLU119B, GLU123B, GLU136B, GLU143B, GLU146B, GLU148B, GLU49A, GLY61A, HIS132B, HIS53A, ILE124B, ILE131B, ILE135B, ILE37A, ILE48A, ILE62A, LEU130B, LEU134B, LEU149B, LEU44A, LEU45A, LEU54A, LEU55A, LEU57A, LEU65A, LYS126B, LYS144B, LYS63A, MET118B, SER129B, SER133B, SER138B, SER35A, THR128B, THR58A, TRP117B, TRP120B, TRP60A, TYR127B, VAL38A, VAL59A
• A-C: ALA47A, ALA47C, ALA50A, ALA50C, ALA67A, ALA67C, ARG46A, ARG46C, ARG68A, ARG68C, ASN42A, ASN42C, ASN43A, ASN43C, ASP36A, ASP36C, GLN39A, GLN40A, GLN40C, GLN41A, GLN41C, GLN51A, GLN51C, GLN52A, GLN52C, GLN56A, GLN56C, GLN64A, GLN64C, GLN66A, GLN66C, GLU49A, GLU49C, GLY61A, GLY61C, HIS53A, HIS53C, ILE37A, ILE37C, ILE48A, ILE48C, ILE62A, ILE62C, ILE69A, ILE69C, LEU44A, LEU44C, LEU45A, LEU45C, LEU54A, LEU54C, LEU55A, LEU55C, LEU57A, LEU57C, LEU65A, LEU65C, LEU70A, LEU70C, LYS63A, LYS63C, SER35C, THR58A, THR58C, TRP60A, TRP60C, VAL38A, VAL38C, VAL59A, VAL59C
• A-D: GLN51A, ILE131D, ILE62A, LEU65A, TRP117D, TRP120D
• A-E: ALA47A, ALA47E, ALA50A, ALA50E, ALA67A, ALA67E, ARG46A, ARG46E, ARG68A, ARG68E, ASN42A, ASN42E, ASN43A, ASN43E, ASP36A, ASP36E, GLN39A, GLN39E, GLN40A, GLN40E, GLN41A, GLN41E, GLN51A, GLN51E, GLN52A, GLN52E, GLN56A, GLN56E, GLN64A, GLN64E, GLN66A, GLN66E, GLU49A, GLU49E, GLY61A, GLY61E, HIS53A, HIS53E, ILE37A, ILE37E, ILE48A, ILE48E, ILE62A, ILE62E, ILE69A, ILE69E, LEU44A, LEU44E, LEU45A, LEU45E, LEU54A, LEU54E, LEU55A, LEU55E, LEU57A, LEU57E, LEU65A, LEU65E, LEU70A, LEU70E, LYS63A, LYS63E, SER35A, THR58A, THR58E, TRP60A, TRP60E, VAL38A, VAL38E, VAL59A, VAL59E
• A-F: ALA50A, ARG122F, ARG46A, ASN125F, ASN140F, ASN145F, ASN42A, ASN43A, ASP121F, ASP36A, GLN137F, GLN139F, GLN141F, GLN142F, GLN147F, GLN39A, GLN40A, GLN41A, GLN51A, GLN52A, GLN56A, GLN64A, GLN66A, GLU136F, GLU143F, GLU146F, GLU148F, GLU49A, GLY61A, HIS132F, HIS53A, ILE124F, ILE131F, ILE135F, ILE37A, ILE48A, ILE62A, ILE69A, LEU130F, LEU134F, LEU149F, LEU44A, LEU45A, LEU55A, LEU65A, LEU70A, LYS144F, LYS63A, MET118F, SER129F, SER138F, SER35A, THR128F, THR58A, TRP117F, TRP120F, TRP60A, TYR127F, VAL38A, VAL59A
• B-C: ALA50C, ARG46C, ASN125B, ASN140B, ASN145B, ASN42C, ASN43C, ASP121B, ASP36C, GLN137B, GLN139B, GLN141B, GLN142B, GLN147B, GLN39C, GLN40C, GLN41C, GLN51C, GLN52C, GLN56C, GLN64C, GLN66C, GLU136B, GLU143B, GLU146B, GLU148B, GLU49C, GLY61C, HIS132B, HIS53C, ILE124B, ILE131B, ILE135B, ILE37C, ILE48C, ILE62C, ILE69C, LEU130B, LEU134B, LEU149B, LEU150B, LEU44C, LEU45C, LEU55C, LEU65C, LEU70C, LYS144B, LYS63C, SER129B, SER138B, SER35C, THR128B, THR58C, TRP117B, TRP120B, TRP60C, TYR127B, VAL38C, VAL59C
• B-E: GLN51E, ILE131B, ILE62E, TRP120B
• C-D: ALA47C, ALA50C, ARG122D, ARG46C, ARG68C, ASN125D, ASN140D, ASN145D, ASN42C, ASN43C, ASP121D, ASP36C, GLN137D, GLN139D, GLN141D, GLN142D, GLN39C, GLN40C, GLN41C, GLN51C, GLN52C, GLN56C, GLN64C, GLN66C, GLU119D, GLU123D, GLU136D, GLU143D, GLU146D, GLU148D, GLU49C, GLY61C, HIS132D, HIS53C, ILE124D, ILE131D, ILE135D, ILE37C, ILE48C, ILE62C, LEU130D, LEU134D, LEU149D, LEU44C, LEU45C, LEU54C, LEU55C, LEU57C, LEU65C, LYS126D, LYS144D, LYS63C, MET118D, SER129D, SER133D, SER138D, SER35C, THR128D, THR58C, TRP117D, TRP120D, TRP60C, TYR127D, VAL38C, VAL59C
• C-E: ALA47C, ALA47E, ALA50C, ALA50E, ALA67C, ALA67E, ARG46C, ARG46E, ARG68C, ARG68E, ASN42C, ASN42E, ASN43C, ASN43E, ASP36C, ASP36E, GLN39C, GLN39E, GLN40C, GLN40E, GLN41C, GLN41E, GLN51C, GLN51E, GLN52C, GLN52E, GLN56C, GLN56E, GLN64C, GLN64E, GLN66C, GLN66E, GLU49C, GLU49E, GLY61C, GLY61E, HIS53C, HIS53E, ILE37C, ILE37E, ILE48C, ILE48E, ILE62C, ILE62E, ILE69C, ILE69E, LEU44C, LEU44E, LEU45C, LEU45E, LEU54C, LEU54E, LEU55C, LEU55E, LEU57C, LEU57E, LEU65C, LEU65E, LEU70E, LYS63C, LYS63E, SER35E, THR58C, THR58E, TRP60C, TRP60E, VAL38C, VAL38E, VAL59C, VAL59E
• C-F: ILE62C, LEU65C, TRP117F, TRP120F
• D-E: ALA50E, ARG122D, ARG46E, ASN125D, ASN140D, ASN145D, ASN42E, ASN43E, ASP121D, ASP36E, GLN137D, GLN139D, GLN141D, GLN142D, GLN147D, GLN39E, GLN40E, GLN41E, GLN51E, GLN52E, GLN56E, GLN64E, GLN66E, GLU136D, GLU143D, GLU146D, GLU148D, GLU49E, GLY61E, HIS132D, HIS53E, ILE124D, ILE131D, ILE135D, ILE37E, ILE48E, ILE62E, ILE69E, LEU130D, LEU134D, LEU149D, LEU150D, LEU44E, LEU45E, LEU55E, LEU65E, LEU70E, LYS144D, LYS63E, MET118D, SER129D, SER138D, SER35E, THR128D, THR58E, TRP117D, TRP120D, TRP60E, TYR127D, VAL38E, VAL59E
• E-F: ALA47E, ALA50E, ARG122F, ARG46E, ARG68E, ASN125F, ASN140F, ASN145F, ASN42E, ASN43E, ASP121F, ASP36E, GLN137F, GLN139F, GLN141F, GLN142F, GLN39E, GLN40E, GLN41E, GLN51E, GLN52E, GLN56E, GLN64E, GLN66E, GLU119F, GLU123F, GLU136F, GLU143F, GLU146F, GLU148F, GLU49E, GLY61E, HIS132F, HIS53E, ILE124F, ILE131F, ILE135F, ILE37E, ILE48E, ILE62E, LEU130F, LEU134F, LEU149F, LEU44E, LEU45E, LEU54E, LEU55E, LEU57E, LEU65E, LYS126F, LYS144F, LYS63E, MET118F, SER129F, SER133F, SER138F, SER35E, THR128F, THR58E, TRP117F, TRP120F, TRP60E, TYR127F, VAL38E, VAL59E