3GI0

crystal structure of a chemically synthesized 203 amino acid 'covalent dimer' [l-ala51,d-ala51'] hiv-1 protease molecule complexed with jg- 365 inhibitor

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 56
  • Norm. En. per Res.: -3.1809
• 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	-9294.3571	inf	53732.3	inf	385	17784	327	257485	2	144	118
A-C	-46.4527	0.0	-76.1792	-122.6319	54	6	6	2975	0	0	0
A-D	-54.3405	0.0	-70.6661	-125.0066	52	8	6	3038	0	0	0
B-C	-69.729	0.0	-93.1971	-162.9261	58	9	6	3665	0	0	0
B-D	-87.7133	0.0	-90.4175	-178.1308	56	10	6	3821	0	0	0
C-D	-95.0674	0.0	619.944	524.8766	8	155	2	585	0	0	0

Interface residues

• A-B: ALA126A, ALA126B, ALA132A, ALA132B, ALA175A, ALA175B, ALA22A, ALA22B, ALA28A, ALA28B, ALA51A, ALA51B, ALA71A, ALA71B, ARG112A, ARG112B, ARG118A, ARG118B, ARG14A, ARG14B, ARG161A, ARG161B, ARG191A, ARG191B, ARG57A, ARG57B, ARG87A, ARG87B, ARG8A, ARG8B, ASN141A, ASN141B, ASN187A, ASN187B, ASN192A, ASN192B, ASN202A, ASN202B, ASN37A, ASN37B, ASN83A, ASN83B, ASN88A, ASN88B, ASN98A, ASN98B, ASP129A, ASP129B, ASP133A, ASP133B, ASP134A, ASP134B, ASP164A, ASP164B, ASP25A, ASP25B, ASP29A, ASP29B, ASP30A, ASP30B, ASP60A, ASP60B, GLN106A, GLN106B, GLN122A, GLN122B, GLN162A, GLN162B, GLN165A, GLN165B, GLN18A, GLN18B, GLN196A, GLN196B, GLN2A, GLN2B, GLN58A, GLN58B, GLN61A, GLN61B, GLN92A, GLN92B, GLU125A, GLU125B, GLU138A, GLU138B, GLU139A, GLU139B, GLU169A, GLU169B, GLU21A, GLU21B, GLU34A, GLU34B, GLU35A, GLU35B, GLU65A, GLU65B, GLY101A, GLY101B, GLY102A, GLY102B, GLY103A, GLY103B, GLY104A, GLY104B, GLY120A, GLY120B, GLY121A, GLY121B, GLY131A, GLY131B, GLY144A, GLY144B, GLY152A, GLY152B, GLY153A, GLY153B, GLY156A, GLY156B, GLY16A, GLY16B, GLY172A, GLY172B, GLY177A, GLY177B, GLY17A, GLY17B, GLY182A, GLY182B, GLY190A, GLY190B, GLY198A, GLY198B, GLY27A, GLY27B, GLY40A, GLY40B, GLY48A, GLY48B, GLY49A, GLY49B, GLY52A, GLY52B, GLY68A, GLY68B, GLY73A, GLY73B, GLY78A, GLY78B, GLY86A, GLY86B, GLY94A, GLY94B, HIS173A, HIS173B, HIS69A, HIS69B, HIS6B, ILE107A, ILE107B, ILE117A, ILE117B, ILE119A, ILE119B, ILE137A, ILE137B, ILE13A, ILE13B, ILE151A, ILE151B, ILE154A, ILE154B, ILE158A, ILE158B, ILE15A, ILE15B, ILE166A, ILE166B, ILE170A, ILE170B, ILE176A, ILE176B, ILE188A, ILE188B, ILE189A, ILE189B, ILE197A, ILE197B, ILE33A, ILE33B, ILE3A, ILE3B, ILE47A, ILE47B, ILE50A, ILE50B, ILE54A, ILE54B, ILE62A, ILE62B, ILE66A, ILE66B, ILE72A, ILE72B, ILE84A, ILE84B, ILE85A, ILE85B, ILE93A, ILE93B, LEU109A, LEU109B, LEU10A, LEU10B, LEU114A, LEU114B, LEU123A, LEU123B, LEU127A, LEU127B, LEU128A, LEU128B, LEU142A, LEU142B, LEU180A, LEU180B, LEU193A, LEU193B, LEU194A, LEU194B, LEU19A, LEU19B, LEU201A, LEU201B, LEU23A, LEU23B, LEU24A, LEU24B, LEU38A, LEU38B, LEU5A, LEU5B, LEU76A, LEU76B, LEU89A, LEU89B, LEU90A, LEU90B, LEU97A, LEU97B, LYS111A, LYS111B, LYS124A, LYS124B, LYS147A, LYS147B, LYS149A, LYS149B, LYS159A, LYS159B, LYS174A, LYS174B, LYS20A, LYS20B, LYS43A, LYS43B, LYS45A, LYS45B, LYS55A, LYS55B, LYS70A, LYS70B, LYS7A, LYS7B, PHE157A, PHE157B, PHE203A, PHE203B, PHE2B, PHE53A, PHE53B, PHE99A, PHE99B, PHE9B, PRO105A, PRO105B, PRO113A, PRO113B, PRO143A, PRO143B, PRO148A, PRO148B, PRO167A, PRO167B, PRO183A, PRO183B, PRO185A, PRO185B, PRO1A, PRO1B, PRO39A, PRO39B, PRO44A, PRO44B, PRO63A, PRO63B, PRO79A, PRO79B, PRO81A, PRO81B, PRO9A, PRO9B, THR108A, THR108B, THR116A, THR116B, THR12A, THR12B, THR130A, THR130B, THR135A, THR135B, THR178A, THR178B, THR184A, THR184B, THR195A, THR195B, THR200A, THR200B, THR26A, THR26B, THR31A, THR31B, THR4A, THR4B, THR74A, THR74B, THR80A, THR80B, THR91A, THR91B, THR96A, THR96B, TRP110A, TRP110B, TRP146A, TRP146B, TRP42A, TRP42B, TRP6A, TRP6B, TYR163A, TYR163B, TYR59A, TYR59B, VAL115A, VAL115B, VAL11A, VAL11B, VAL136A, VAL136B, VAL160A, VAL160B, VAL168A, VAL168B, VAL179A, VAL179B, VAL181A, VAL181B, VAL186A, VAL186B, VAL32A, VAL32B, VAL56A, VAL56B, VAL64A, VAL64B, VAL75A, VAL75B, VAL77A, VAL77B, VAL82A, VAL82B
• A-C: ALA132A, ALA28A, ALA51A, ARG112A, ARG191A, ARG87A, ARG8A, ASN4C, ASN88A, ASP129A, ASP133A, ASP134A, ASP25A, ASP29A, ASP30A, GLN58A, GLY131A, GLY152A, GLY153A, GLY156A, GLY190A, GLY27A, GLY48A, GLY49A, GLY52A, GLY86A, ILE151A, ILE154A, ILE188A, ILE47A, ILE50A, ILE54A, ILE6C, ILE84A, LEU127A, LEU180A, LEU23A, LEU3C, LEU76A, LYS45A, PHE157A, PHE53A, PRO185A, PRO81A, SER2C, THR130A, THR135A, THR26A, THR31A, THR80A, VAL136A, VAL186A, VAL32A, VAL82A
• A-D: ALA132A, ALA28A, ALA51A, ARG112A, ARG191A, ARG87A, ARG8A, ASN4D, ASP129A, ASP133A, ASP134A, ASP25A, ASP29A, ASP30A, GLY131A, GLY152A, GLY153A, GLY156A, GLY190A, GLY27A, GLY48A, GLY49A, GLY52A, GLY86A, ILE151A, ILE154A, ILE158A, ILE188A, ILE47A, ILE50A, ILE6D, ILE84A, LEU127A, LEU180A, LEU23A, LEU3D, LEU76A, LYS149A, PHE157A, PRO185A, PRO81A, SER2D, THR130A, THR135A, THR184A, THR26A, THR31A, THR80A, VAL136A, VAL186A, VAL32A, VAL82A
• B-C: ALA132B, ALA28B, ALA51B, ARG112B, ARG191B, ARG87B, ARG8B, ASN192B, ASN4C, ASP129B, ASP133B, ASP134B, ASP25B, ASP29B, ASP30B, GLY131B, GLY152B, GLY153B, GLY156B, GLY190B, GLY27B, GLY48B, GLY49B, GLY52B, GLY86B, ILE151B, ILE154B, ILE158B, ILE188B, ILE47B, ILE50B, ILE54B, ILE6C, ILE84B, LEU127B, LEU180B, LEU23B, LEU3C, LEU76B, LYS149B, PHE157B, PHE2B, PHE53B, PHE9B, PRO185B, PRO81B, SER2C, THR130B, THR135B, THR178B, THR184B, THR26B, THR31B, VAL136B, VAL160B, VAL186B, VAL32B, VAL82B
• B-D: ALA132B, ALA28B, ALA51B, ARG112B, ARG191B, ARG87B, ARG8B, ASN4D, ASP129B, ASP133B, ASP134B, ASP25B, ASP29B, ASP30B, GLY131B, GLY152B, GLY153B, GLY156B, GLY190B, GLY27B, GLY48B, GLY49B, GLY52B, GLY86B, ILE151B, ILE154B, ILE158B, ILE188B, ILE47B, ILE50B, ILE54B, ILE6D, ILE84B, LEU127B, LEU180B, LEU23B, LEU3D, LEU76B, LYS45B, PHE157B, PHE53B, PHE9B, PRO185B, PRO81B, SER2D, THR130B, THR135B, THR184B, THR26B, THR31B, THR80B, VAL136B, VAL186B, VAL32B, VAL56B, VAL82B
• C-D: ASN4C, ASN4D, ILE6C, ILE6D, LEU3C, LEU3D, SER2C, SER2D