3G5N

triple 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: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 310
  • Norm. En. per Res.: -4.3184
• 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	-148.7175	-38.281	-1151.69	-1338.6885	310	81	38	47374	1	41	45
A-C	0.0	0.0	-105.51	-105.51	58	8	2	4324	0	13	12
A-D	0.0	0.0	-12.1906	-12.1906	12	3	1	838	0	0	1
B-C	0.0	0.0	-18.9054	-18.9054	12	4	1	951	0	0	1
B-D	0.0	0.0	-118.368	-118.368	54	6	2	4169	0	10	11
C-D	-183.4122	-53.743	-1078.02	-1315.1752	307	66	36	45468	1	41	46

Interface residues

• A-B: ALA102A, ALA102B, ALA116A, ALA116B, ALA298A, ALA298B, ARG120A, ARG120B, ARG125A, ARG125B, ARG232A, ARG232B, ARG236A, ARG236B, ARG434A, ARG434B, ARG473A, ARG473B, ARG48A, ARG48B, ARG53A, ARG57B, ARG73A, ARG73B, ARG98A, ARG98B, ASN117A, ASN117B, ASN237A, ASN237B, ASN242A, ASN242B, ASN287A, ASN287B, ASN385A, ASN385B, ASN42A, ASN42B, ASN479A, 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, GLU240A, GLU240B, GLU301A, GLU301B, GLU387A, GLU387B, GLU474A, GLU474B, GLY110A, GLY110B, GLY222A, GLY222B, GLY229A, GLY229B, GLY299A, GLY299B, GLY366A, GLY366B, GLY41A, GLY41B, GLY438A, GLY476A, GLY476B, GLY478A, GLY478B, GLY50A, GLY50B, GLY71A, GLY71B, GLY97A, GLY97B, GLY99A, GLY99B, HIS172B, HIS231A, HIS231B, HIS284A, HIS284B, HIS285A, HIS285B, HIS369A, HIS369B, ILE101A, ILE101B, ILE107A, ILE107B, ILE114A, ILE114B, ILE209A, ILE209B, ILE234A, ILE234B, ILE241A, ILE241B, ILE289A, ILE289B, ILE363A, ILE363B, ILE382A, ILE382B, LEU124A, LEU124B, LEU198A, LEU198B, LEU199A, LEU199B, 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, PHE283A, PHE296A, PHE296B, PHE297A, PHE297B, PHE365A, PHE365B, PHE389A, PHE389B, PHE55A, PHE55B, PHE66A, PHE66B, PRO106A, PRO106B, PRO228A, PRO228B, PRO31A, PRO31B, PRO32B, PRO364A, PRO364B, PRO368A, PRO368B, PRO36A, PRO36B, PRO383A, PRO383B, PRO38A, PRO38B, PRO390A, PRO390B, PRO472A, PRO74A, PRO74B, SER205A, SER205B, SER207A, SER207B, SER210A, SER210B, SER211A, SER211B, SER213A, SER213B, SER214A, SER214B, SER221A, SER221B, SER294A, SER294B, SER35A, SER35B, SER475A, SER475B, SER54A, SER54B, SER72A, SER72B, THR230A, THR230B, THR291A, THR291B, THR300A, THR300B, THR302A, THR302B, THR370A, THR370B, THR386A, THR386B, THR471A, 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, VAL477A, VAL477B, VAL480A, VAL480B, VAL68A, VAL68B, VAL75A, VAL75B, VAL76A, VAL76B
• A-C: ALA116A, ALA116C, ARG122A, ASN385A, ASN385C, ASP374A, ASP374C, GLN109A, GLN376A, GLN376C, GLU119A, GLU119C, GLY110A, GLY110C, GLY112A, GLY112C, GLY118C, GLY28A, GLY28C, ILE114A, ILE114C, ILE382A, ILE382C, LEU30A, LEU30C, LYS27A, LYS27C, LYS29A, LYS29C, LYS373A, LYS373C, LYS384A, LYS384C, PHE115A, PHE115C, PHE377A, PHE377C, PRO106A, PRO106C, PRO383A, PRO383C, THR372A, THR372C, THR375A, THR375C, THR386A, THR386C, TYR111A, TYR111C, TYR380A, TYR380C, VAL103C, VAL104A, VAL104C, VAL113A, VAL113C, VAL381A, VAL381C
• A-D: ASP105A, ASP105D, GLY110A, GLY110D, ILE107A, ILE107D, PHE108A, PHE108D, PRO106A, PRO106D, TYR111A, TYR111D
• B-C: ASP105B, ASP105C, GLY110B, GLY110C, ILE107B, ILE107C, PHE108B, PHE108C, PRO106B, PRO106C, TYR111B, TYR111C
• B-D: ALA116B, ALA116D, ARG122B, ARG122D, ASN385B, ASN385D, ASP374B, ASP374D, GLN376B, GLN376D, GLU119B, GLU119D, GLY110B, GLY110D, GLY112B, GLY112D, GLY28B, GLY28D, ILE114B, ILE114D, ILE382B, ILE382D, LEU30B, LEU30D, LYS29B, LYS29D, LYS373B, LYS373D, LYS384B, LYS384D, PHE115B, PHE115D, PHE377B, PHE377D, PRO106B, PRO106D, PRO383B, PRO383D, THR372B, THR372D, THR375B, THR375D, THR386B, THR386D, TYR111B, TYR111D, TYR380B, TYR380D, VAL104B, VAL104D, VAL113B, VAL113D, VAL381B, VAL381D
• C-D: ALA102C, ALA102D, ALA116C, ALA116D, ALA298C, ALA298D, ARG120C, ARG120D, ARG125C, ARG125D, ARG232C, ARG232D, ARG236C, ARG236D, ARG434C, ARG434D, ARG473C, ARG473D, ARG48C, ARG48D, ARG53C, ARG53D, ARG57C, ARG73C, ARG73D, ARG98C, ARG98D, ASN117C, ASN117D, ASN237C, ASN237D, ASN242C, ASN242D, ASN287C, ASN287D, ASN385C, ASN385D, ASN42C, ASN42D, ASN479C, ASN479D, ASP105C, ASP105D, ASP200C, ASP200D, ASP374C, ASP374D, ASP47C, ASP47D, CYS436C, CYS436D, GLN109C, GLN109D, GLN204C, GLN204D, GLN215C, GLN215D, GLN233C, GLN233D, GLN239C, GLN239D, GLN286C, GLN286D, GLN45C, GLN45D, GLU218C, GLU218D, GLU301C, GLU301D, GLU387C, GLU387D, GLU474C, GLU474D, GLY110C, GLY110D, GLY222C, GLY222D, GLY229C, GLY229D, GLY299C, GLY299D, GLY366C, GLY366D, GLY41C, GLY41D, GLY438C, GLY476C, GLY476D, GLY478C, GLY478D, GLY50C, GLY50D, GLY71C, GLY71D, GLY97C, GLY97D, GLY99C, GLY99D, HIS172C, HIS231C, HIS231D, HIS284D, HIS285C, HIS285D, HIS369C, HIS369D, ILE101C, ILE101D, ILE107C, ILE107D, ILE114C, ILE114D, ILE209C, ILE209D, ILE234C, ILE234D, ILE241C, ILE241D, ILE289C, ILE289D, ILE363C, ILE363D, ILE382C, ILE382D, LEU124C, LEU124D, LEU198C, LEU198D, LEU199C, LEU199D, LEU201C, LEU201D, LEU208C, LEU208D, LEU219C, LEU219D, LEU224C, LEU224D, LEU238C, LEU238D, LEU288C, LEU288D, LEU290C, LEU290D, LEU293C, LEU293D, LEU295C, LEU295D, LEU30C, LEU30D, LEU362C, LEU362D, LEU37C, LEU37D, LEU40C, LEU40D, LEU437C, LEU437D, LEU43C, LEU43D, LEU44C, LEU44D, LEU51C, LEU51D, LEU52C, LEU52D, LEU70C, LEU70D, LYS100C, LYS100D, LYS225C, LYS225D, LYS384C, LYS384D, LYS49C, LYS49D, MET46C, MET46D, PHE108C, PHE108D, PHE202C, PHE202D, PHE203C, PHE203D, PHE206C, PHE206D, PHE212C, PHE212D, PHE217C, PHE217D, PHE220C, PHE220D, PHE223C, PHE223D, PHE227C, PHE227D, PHE296C, PHE296D, PHE297C, PHE297D, PHE365C, PHE365D, PHE389C, PHE389D, PHE55C, PHE55D, PHE66D, PRO106C, PRO106D, PRO228C, PRO228D, PRO31C, PRO31D, PRO364C, PRO364D, PRO368C, PRO368D, PRO36C, PRO36D, PRO383C, PRO383D, PRO38C, PRO38D, PRO390C, PRO390D, PRO472C, PRO472D, PRO74C, PRO74D, SER205C, SER205D, SER207C, SER207D, SER210C, SER210D, SER211C, SER211D, SER213C, SER213D, SER214C, SER214D, SER221C, SER221D, SER294C, SER294D, SER35C, SER35D, SER475C, SER475D, SER54C, SER54D, SER72C, SER72D, THR230C, THR230D, THR291C, THR291D, THR300C, THR300D, THR302C, THR302D, THR370C, THR370D, THR386C, THR386D, THR471C, THR471D, THR67C, THR67D, TRP121C, TRP121D, TYR226C, TYR226D, TYR235C, TYR235D, TYR69C, TYR69D, VAL103C, VAL103D, VAL104C, VAL104D, VAL113C, VAL113D, VAL216C, VAL216D, VAL292C, VAL292D, VAL367C, VAL367D, VAL371C, VAL371D, VAL381C, VAL381D, VAL388C, VAL388D, VAL39C, VAL39D, VAL477C, VAL477D, VAL480C, VAL480D, VAL68C, VAL68D, VAL75C, VAL75D, VAL76C, VAL76D