2V0M

crystal structure of human p450 3a4 in complex with ketoconazole

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 57
  • Norm. En. per Res.: -2.0793
• 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	-4.6323	-5.8301	-100.167	-110.6295	57	7	4	5496	2	11	10
A-C	0.0	0.0	-96.3378	-96.3378	49	5	8	4923	0	1	0
A-D	-18.4929	-5.7246	-94.3031	-118.5207	57	2	0	4412	0	19	25
B-C	0.0	-39.5118	-71.9843	-111.4961	75	4	4	4155	2	44	44
C-D	0.0	-3.7774	-29.7713	-33.5487	36	2	0	1704	0	19	19

Interface residues

• A-B: ARG243A, ARG243B, ASN206B, ASN237A, ASN237B, ASN247A, ASN247B, ASP217A, ASP217B, CYS239A, CYS239B, GLU205B, GLU234A, GLU234B, GLU244A, GLU244B, ILE223A, ILE223B, ILE230A, ILE230B, ILE232A, ILE232B, ILE238A, ILE238B, LEU221A, LEU221B, LEU229A, LEU229B, LEU233A, LEU233B, LEU236A, LEU236B, LYS209A, LYS209B, PHE219A, PHE219B, PHE220A, PHE220B, PHE226A, PHE226B, PHE228A, PHE228B, PRO110A, PRO110B, PRO218A, PRO218B, PRO242A, PRO242B, SER222A, SER222B, THR224A, VAL235A, VAL235B, VAL240A, VAL240B, VAL245A, VAL245B
• A-C: ASP217A, ASP217C, GLN78C, GLY48A, GLY48C, HIS30A, HIS30C, ILE223A, ILE223C, ILE232A, ILE232C, ILE50A, ILE50C, LEU216A, LEU216C, LEU221A, LEU221C, LEU229A, LEU229C, LEU44A, LEU44C, LEU47A, LEU47C, LEU51A, LEU51C, PHE215C, PHE219A, PHE219C, PHE220A, PHE220C, PHE226A, PHE226C, PHE228A, PHE228C, PHE46A, PHE46C, PRO218A, PRO218C, PRO227C, PRO43A, PRO43C, PRO45A, PRO45C, SER222A, SER222C, THR224A, THR224C, VAL225A, VAL225C
• A-D: ARG403D, ASN49A, ASP404D, CYS64A, CYS64D, GLU410D, GLU412D, GLU63A, GLU63D, GLY37A, GLY37D, GLY40A, GLY40D, GLY69A, GLY69D, GLY73A, HIS30A, HIS65A, HIS65D, ILE38A, ILE38D, LEU36A, LEU36D, LYS34A, LYS34D, LYS35A, LYS35D, LYS406D, LYS66A, LYS66D, LYS67A, LYS67D, LYS70A, LYS70D, MET386A, MET62D, PHE33A, PHE33D, PHE74A, PRO39A, PRO39D, PRO405D, PRO411D, PRO41A, PRO43A, SER52A, THR409D, THR42A, THR85D, TRP408D, TRP72D, TYR407D, TYR68A, TYR68D, TYR75A, VAL71A, VAL71D
• B-C: ALA121B, ARG128B, ARG128C, ASN104B, ASN104C, ASP123B, ASP123C, ASP292B, ASP380B, ASP380C, GLN78B, GLN78C, GLU122B, GLU122C, GLU124B, GLU124C, GLU125B, GLU125C, GLU234B, GLU234C, GLU283C, GLU285C, GLU294B, GLU382B, ILE230B, ILE230C, ILE232B, ILE232C, ILE388B, LEU229B, LEU229C, LEU233B, LEU233C, LEU236B, LEU236C, LEU293B, LEU32C, LYS115B, LYS282C, LYS288C, LYS35B, LYS35C, LYS378B, LYS378C, LYS379B, LYS379C, LYS390B, LYS390C, PHE226B, PHE226C, PHE228B, PHE228C, PHE387B, PHE387C, PHE46B, PHE46C, PRO227B, PRO227C, PRO231B, PRO231C, PRO389B, PRO389C, SER100B, SER100C, SER291B, SER291C, THR284C, TRP126B, VAL101B, VAL101C, VAL225C, VAL235B, VAL235C, VAL381B, VAL381C
• C-D: ASP174D, CYS468C, CYS468D, GLN472C, GLN472D, GLU470C, GLU470D, GLU486C, GLU486D, HIS54C, HIS54D, ILE473C, ILE473D, LEU475C, LEU475D, LYS168D, LYS469C, LYS469D, LYS476C, LYS476D, LYS487C, LYS487D, LYS55C, LYS55D, PRO169C, PRO169D, PRO474C, PRO474D, PRO488C, PRO488D, THR171C, THR171D, THR471C, THR471D, VAL490C, VAL490D