3G93

single ligand occupancy crystal structure of cytochrome p450 2b4 in complex with the inhibitor 1-biphenyl-4-methyl-1h-imidazole

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 289
  • Norm. En. per Res.: -3.8239
• 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	-110.3192	-36.0256	-958.769	-1105.1138	289	103	33	42441	1	33	43
A-C	-2.9527	-43.538	-64.8828	-111.3735	77	13	1	3711	3	43	35
A-D	0.0	-13.514	-17.0596	-30.5736	30	0	0	741	1	18	17
B-D	0.0	-29.614	-13.5914	-43.2054	32	3	0	1257	0	27	12

Interface residues

• A-B: ALA102A, ALA102B, ALA116A, ALA116B, ALA298A, ALA298B, ARG120A, ARG120B, ARG125A, ARG125B, ARG232A, ARG232B, ARG236A, ARG236B, ARG434A, ARG434B, ARG48A, ARG48B, ARG53B, ARG73A, ARG73B, ARG98A, ARG98B, ASN117A, ASN117B, ASN237B, ASN242A, ASN242B, ASN287A, ASN287B, ASN385A, ASN385B, ASN42A, ASN479B, ASP105A, ASP105B, ASP200A, ASP200B, ASP374A, ASP374B, ASP47A, ASP47B, CYS436A, CYS436B, GLN109A, GLN109B, GLN204A, GLN204B, GLN215A, GLN215B, GLN233A, GLN233B, GLN239A, GLN239B, GLN286A, GLN286B, GLN45A, GLN45B, GLU218A, GLU218B, GLU301A, GLU301B, GLU387A, GLU387B, GLU474A, GLY110A, GLY110B, GLY222A, GLY222B, GLY229A, GLY229B, GLY299A, GLY299B, GLY366A, GLY366B, GLY41A, GLY41B, GLY478A, GLY50A, GLY50B, GLY71A, GLY71B, GLY97A, GLY97B, GLY99A, GLY99B, HIS172A, HIS172B, HIS231A, HIS231B, HIS284A, HIS285A, HIS285B, HIS369A, HIS369B, ILE101A, ILE101B, ILE107A, ILE107B, ILE114A, ILE114B, ILE209A, ILE209B, ILE234A, ILE234B, ILE241A, ILE241B, ILE245A, ILE289A, ILE289B, ILE363A, ILE363B, ILE382A, ILE382B, LEU124A, LEU124B, LEU198A, LEU198B, LEU201A, LEU201B, LEU208A, LEU208B, LEU219A, LEU219B, LEU224A, LEU224B, LEU238A, LEU238B, LEU288A, LEU288B, LEU290A, LEU290B, LEU293A, LEU293B, LEU295A, LEU295B, LEU30A, LEU30B, LEU362A, LEU362B, LEU37A, LEU37B, LEU40A, LEU40B, LEU437A, LEU437B, LEU43A, LEU43B, LEU44A, LEU44B, LEU51A, LEU51B, LEU52A, LEU52B, LEU70A, LEU70B, LYS100A, LYS100B, LYS225A, LYS225B, LYS384A, LYS384B, LYS49A, LYS49B, MET46A, MET46B, PHE108A, PHE108B, PHE202A, PHE202B, PHE203A, PHE203B, PHE206A, PHE206B, PHE212A, PHE212B, PHE217A, PHE217B, PHE220A, PHE220B, PHE223A, PHE223B, PHE227A, PHE227B, PHE296A, PHE296B, PHE297A, PHE297B, PHE365A, PHE365B, PHE389A, PHE389B, PHE55B, PHE66A, PHE66B, PRO106A, PRO106B, PRO228A, PRO228B, PRO31A, PRO31B, PRO32A, PRO32B, PRO364A, PRO364B, PRO368A, PRO368B, PRO36A, PRO36B, PRO383A, PRO383B, PRO38A, PRO38B, PRO74A, PRO74B, SER205A, SER205B, SER207A, SER207B, SER210A, SER210B, SER211A, SER211B, SER213A, SER213B, SER214A, SER214B, SER221A, SER221B, SER294A, SER294B, SER35A, SER35B, SER54A, SER54B, SER72A, SER72B, SER96A, SER96B, THR230A, THR230B, THR291A, THR291B, THR300A, THR300B, THR302A, THR302B, THR370A, THR370B, THR386A, THR386B, THR67A, THR67B, TRP121A, TRP121B, TYR226A, TYR226B, TYR235A, TYR235B, TYR69A, TYR69B, VAL103A, VAL103B, VAL104A, VAL104B, VAL113A, VAL113B, VAL216A, VAL216B, VAL292A, VAL292B, VAL367A, VAL367B, VAL371A, VAL371B, VAL381A, VAL381B, VAL388A, VAL388B, VAL39A, VAL39B, VAL480A, VAL480B, VAL68A, VAL68B, VAL75A, VAL75B, VAL76A, VAL76B
• A-C: ALA416A, ALA416C, ARG323A, ARG323C, ARG358A, ARG358C, ARG400A, ARG400C, ARG53A, ARG53C, ARG57A, ARG57C, ARG59A, ASN406A, ASN406C, ASN409A, ASN409C, ASN417A, ASN417C, ASP398A, ASP415A, ASP415C, ASP467A, ASP467C, ASP47A, ASP47C, GLU322C, GLU355C, GLU403A, GLU403C, GLU466A, GLU466C, GLU60A, GLU60C, GLY411A, GLY411C, HIS319A, HIS319C, HIS397A, HIS412A, HIS412C, ILE468C, LEU359C, LEU414A, LEU414C, LEU56A, LEU56C, LYS316C, LYS421A, LYS421C, LYS49A, LYS49C, PHE402A, PHE408A, PHE408C, PRO318C, PRO399A, PRO399C, PRO405A, PRO405C, PRO410A, PRO410C, PRO462C, PRO464A, PRO464C, PRO465A, PRO465C, THR404A, THR404C, THR407A, THR407C, TYR317A, TYR317C, TYR348C, TYR401A, VAL320C, VAL463C
• A-D: ARG151D, ARG158D, ARG236A, ARG336D, ARG487A, ASN237A, ASN260D, ASN456D, ASP200A, ASP467A, ASP469A, GLN204A, GLN485A, GLU148D, GLU155D, GLU466A, HIS335D, ILE468A, LEU164A, PRO193A, PRO258D, PRO337D, PRO462A, PRO464A, SER259D, SER334D, SER483A, THR255D, TYR484A, VAL463A
• B-D: ALA163B, ALA460B, ALA92D, ARG122D, ARG125D, ARG126D, ARG487B, ARG85D, ASP467B, ASP90D, GLN91D, GLU424D, GLU466B, GLU86D, GLU93D, GLY162B, GLY432D, ILE435D, LEU129D, LEU164B, LEU431D, LEU489B, LEU88D, LYS161B, LYS433D, PRO462B, PRO464B, SER160B, SER461B, TRP121D, VAL463B, VAL89D