3VIE

hiv-gp41 fusion inhibitor

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: E-D
  • Int. Res.: 63
  • Norm. En. per Res.: -3.422
• 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-C	-9.6337	0.0	-145.154	-154.7877	68	11	13	6912	0	1	2
A-E	-7.1466	0.0	-141.937	-149.0836	70	3	12	6865	0	1	2
A-B	-9.8027	-5.5486	-136.606	-151.9573	64	7	2	5970	0	9	5
A-D	0.0	0.0	-0.0007	-0.0007	4	0	0	2	0	0	0
A-F	-6.6781	-4.1721	-202.378	-213.2282	66	1	9	7733	0	8	7
C-E	-2.5495	0.0	-138.547	-141.0965	71	5	13	7075	0	1	2
C-B	-7.5963	3.4367	-198.783	-202.9425	66	5	10	7931	2	9	7
C-D	-11.6696	-12.474	-120.697	-144.8406	62	7	3	5467	1	8	5
C-F	0.0	0.0	-0.0015	-0.0015	6	0	0	4	0	0	0
E-B	0.0	0.0	-0.0011	-0.0011	6	0	0	3	0	0	0
E-D	-6.9988	-22.8715	-185.717	-215.5874	63	5	9	7491	0	8	7
E-F	-10.6454	-6.209	-114.386	-131.2404	65	11	2	5904	0	8	5

Interface residues

• A-C: ALA47A, ALA47C, ALA50A, ALA50C, ALA67A, ARG46A, ARG46C, ARG68A, ARG68C, ASN42A, ASN42C, ASN43A, ASN43C, GLN39A, GLN39C, GLN40A, GLN40C, GLN41A, GLN41C, GLN51A, GLN51C, GLN52A, GLN52C, GLN56A, GLN56C, GLN64A, GLN64C, GLN66A, GLN66C, GLU49A, GLU49C, GLY36A, GLY36C, GLY61A, GLY61C, HIS53A, HIS53C, ILE37A, ILE37C, ILE48A, ILE48C, ILE62A, ILE62C, ILE69A, ILE69C, LEU44A, LEU44C, LEU45A, LEU45C, LEU54A, LEU54C, LEU55A, LEU55C, LEU57A, LEU57C, LEU65A, LEU65C, LYS63A, LYS63C, SER35A, THR58A, THR58C, TRP60A, TRP60C, VAL38A, VAL38C, VAL59A, VAL59C
• A-E: ALA47A, ALA47E, ALA50A, ALA50E, ALA67A, ALA67E, ARG46A, ARG46E, ARG68A, ARG68E, ASN42A, ASN42E, ASN43A, ASN43E, GLN39A, GLN39E, GLN40A, GLN40E, GLN41A, GLN41E, GLN51A, GLN51E, GLN52A, GLN52E, GLN56A, GLN56E, GLN64A, GLN64E, GLN66A, GLN66E, GLU49A, GLU49E, GLY36A, GLY36E, GLY61A, GLY61E, HIS53A, HIS53E, ILE37A, ILE37E, ILE48A, ILE48E, ILE62A, ILE62E, ILE69A, ILE69E, LEU44A, LEU44E, LEU45A, LEU45E, LEU54A, LEU54E, LEU55A, LEU55E, LEU57A, LEU57E, LEU65A, LEU65E, LEU70E, LYS63A, LYS63E, SER35E, THR58A, THR58E, TRP60A, TRP60E, VAL38A, VAL38E, VAL59A, VAL59E
• A-B: ALA47A, ALA50A, ALA67A, ARG122B, ARG129B, ARG144B, ARG147B, ARG46A, ASN145B, ASN42A, ASN43A, ASP143B, ASP148B, GLN130B, GLN139B, GLN141B, GLN142B, GLN39A, GLN40A, GLN41A, GLN51A, GLN52A, GLN56A, GLN64A, GLN66A, GLU118B, GLU121B, GLU125B, GLU136B, GLU137B, GLU140B, GLU146B, GLU49A, GLY36A, GLY61A, HIS53A, ILE124B, ILE131B, ILE134B, ILE37A, ILE48A, ILE62A, ILE69A, LEU135B, LEU149B, LEU150B, LEU44A, LEU45A, LEU54A, LEU55A, LEU65A, LYS63A, SER116B, SER138B, SER35A, THR128B, THR58A, TRP117B, TRP120B, TRP60A, TYR127B, TYR132B, VAL38A, VAL59A
• A-D: ASN145D, ILE37A, ILE62A, TRP120D
• A-F: ALA47A, ALA50A, ARG122F, ARG129F, ARG133F, ARG144F, ARG46A, ARG68A, ASN126F, ASN145F, ASN42A, ASN43A, ASP143F, ASP148F, GLN130F, GLN139F, GLN141F, GLN142F, GLN39A, GLN40A, GLN41A, GLN51A, GLN52A, GLN56A, GLN64A, GLN66A, GLU118F, GLU121F, GLU123F, GLU125F, GLU136F, GLU137F, GLU140F, GLU146F, GLU49A, GLY36A, GLY61A, HIS53A, ILE124F, ILE131F, ILE134F, ILE37A, ILE48A, ILE62A, LEU135F, LEU149F, LEU44A, LEU45A, LEU54A, LEU55A, LEU57A, LEU65A, LYS63A, SER116F, SER138F, SER35A, THR119F, THR128F, THR58A, TRP117F, TRP120F, TRP60A, TYR127F, TYR132F, VAL38A, VAL59A
• C-E: ALA47C, ALA47E, ALA50C, ALA50E, ALA67C, ALA67E, ARG46C, ARG46E, ARG68C, ARG68E, ASN42C, ASN42E, ASN43C, ASN43E, GLN39C, GLN39E, GLN40C, GLN40E, GLN41C, GLN41E, GLN51C, GLN51E, GLN52C, GLN52E, GLN56C, GLN56E, GLN64C, GLN64E, GLN66C, GLN66E, GLU49C, GLU49E, GLY36C, GLY36E, GLY61C, GLY61E, HIS53C, HIS53E, ILE37C, ILE37E, ILE48C, ILE48E, ILE62C, ILE62E, ILE69C, ILE69E, LEU44C, LEU44E, LEU45C, LEU45E, LEU54C, LEU54E, LEU55C, LEU55E, LEU57C, LEU57E, LEU65C, LEU65E, LEU70C, LEU70E, LYS63C, LYS63E, SER35C, THR58C, THR58E, TRP60C, TRP60E, VAL38C, VAL38E, VAL59C, VAL59E
• C-B: ALA47C, ALA50C, ARG122B, ARG129B, ARG133B, ARG144B, ARG46C, ARG68C, ASN126B, ASN145B, ASN42C, ASN43C, ASP143B, ASP148B, GLN130B, GLN139B, GLN141B, GLN142B, GLN39C, GLN40C, GLN41C, GLN51C, GLN52C, GLN56C, GLN64C, GLN66C, GLU118B, GLU121B, GLU123B, GLU125B, GLU136B, GLU137B, GLU140B, GLU146B, GLU49C, GLY36C, GLY61C, HIS53C, ILE124B, ILE131B, ILE134B, ILE37C, ILE48C, ILE62C, LEU135B, LEU149B, LEU44C, LEU45C, LEU54C, LEU55C, LEU57C, LEU65C, LYS63C, SER116B, SER138B, SER35C, THR119B, THR128B, THR58C, TRP117B, TRP120B, TRP60C, TYR127B, TYR132B, VAL38C, VAL59C
• C-D: ALA47C, ALA50C, ARG122D, ARG129D, ARG144D, ARG147D, ARG46C, ASN145D, ASN42C, ASN43C, ASP143D, ASP148D, GLN139D, GLN141D, GLN142D, GLN39C, GLN40C, GLN41C, GLN51C, GLN52C, GLN56C, GLN64C, GLN66C, GLU118D, GLU121D, GLU125D, GLU136D, GLU137D, GLU140D, GLU146D, GLU49C, GLY36C, GLY61C, HIS53C, ILE124D, ILE131D, ILE134D, ILE37C, ILE48C, ILE62C, LEU135D, LEU149D, LEU150D, LEU44C, LEU45C, LEU54C, LEU55C, LEU57C, LEU70C, LYS63C, SER116D, SER138D, SER35C, THR128D, THR58C, TRP117D, TRP120D, TRP60C, TYR127D, TYR132D, VAL38C, VAL59C
• C-F: GLN51C, ILE131F, ILE62C, LEU65C, TRP117F, TRP120F
• E-B: GLN51E, ILE131B, ILE62E, LEU65E, TRP117B, TRP120B
• E-D: ALA47E, ALA50E, ARG122D, ARG129D, ARG133D, ARG144D, ARG46E, ARG68E, ASN126D, ASN145D, ASN42E, ASN43E, ASP143D, ASP148D, GLN130D, GLN139D, GLN141D, GLN142D, GLN39E, GLN40E, GLN41E, GLN51E, GLN52E, GLN56E, GLN64E, GLU118D, GLU121D, GLU123D, GLU125D, GLU137D, GLU140D, GLU146D, GLU49E, GLY36E, GLY61E, HIS53E, ILE124D, ILE131D, ILE134D, ILE37E, ILE48E, ILE62E, LEU135D, LEU149D, LEU44E, LEU45E, LEU54E, LEU55E, LEU57E, LEU65E, SER116D, SER138D, SER35E, THR119D, THR128D, THR58E, TRP117D, TRP120D, TRP60E, TYR127D, TYR132D, VAL38E, VAL59E
• E-F: ALA47E, ALA50E, ALA67E, ARG122F, ARG129F, ARG144F, ARG147F, ARG46E, ASN145F, ASN42E, ASN43E, ASP143F, ASP148F, GLN130F, GLN139F, GLN141F, GLN142F, GLN39E, GLN40E, GLN41E, GLN51E, GLN52E, GLN56E, GLN64E, GLN66E, GLU118F, GLU121F, GLU125F, GLU136F, GLU137F, GLU140F, GLU146F, GLU49E, GLY36E, GLY61E, HIS53E, ILE124F, ILE131F, ILE134F, ILE37E, ILE48E, ILE62E, ILE69E, LEU135F, LEU149F, LEU150F, LEU44E, LEU45E, LEU54E, LEU55E, LEU65E, LEU70E, LYS63E, SER116F, SER138F, SER35E, THR128F, THR58E, TRP117F, TRP120F, TRP60E, TYR127F, TYR132F, VAL38E, VAL59E