2FDW

crystal structure of human microsomal p450 2a6 with the inhibitor (5-(pyridin-3-yl)furan-2-yl)methanamine bound

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 48
  • Norm. En. per Res.: -2.1396
• 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	0.0	-6.3105	-95.3789	-101.6894	109	6	0	5468	0	15	17
A-C	0.0	0.0	-30.3577	-30.3577	23	0	1	1759	0	0	0
A-D	0.0	0.8747	-114.794	-113.9193	56	1	5	3834	0	0	16
B-C	0.0	0.4854	-103.184	-102.6985	48	0	5	3601	0	2	17
B-D	0.0	0.0	-33.537	-33.537	23	3	1	1954	0	0	0
C-D	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	0

Interface residues

• A-B: ALA166A, ALA166B, ALA237A, ALA237B, ARG203A, ARG203B, ARG485A, ARG485B, ASN167A, ASN167B, ASN45A, ASN45B, ASN486A, ASN486B, ASN50A, ASN50B, ASP169A, ASP169B, ASP470A, ASP470B, ASP472A, ASP472B, GLN210B, GLN234A, GLN234B, GLN235A, GLN235B, GLN236A, GLN236B, GLN239A, GLN239B, GLN466A, GLN466B, GLN48A, GLN48B, GLN53A, GLN53B, GLU52A, GLU52B, GLY164A, GLY165A, GLY165B, GLY232A, GLY232B, HIS229A, HIS229B, HIS477A, HIS477B, ILE168A, ILE168B, ILE43A, ILE43B, ILE471A, LEU199A, LEU199B, LEU219A, LEU219B, LEU230A, LEU230B, LEU47A, LEU47B, LEU49A, LEU49B, LYS194B, LYS196A, LYS196B, LYS319A, LYS469A, LYS469B, LYS476A, LYS476B, MET227A, MET227B, MET489A, MET489B, PHE172B, PHE173B, PHE211A, PHE211B, PHE223A, PHE223B, PRO231A, PRO231B, PRO233A, PRO233B, SER215A, SER215B, SER465A, SER465B, SER467A, SER490A, SER490B, SER57A, SER57B, THR163A, THR214A, THR214B, THR216A, THR216B, THR488A, THR488B, THR51A, THR51B, TYR46A, TYR46B, TYR487A, TYR487B, VAL226A, VAL226B
• A-C: ARG64A, ASN45A, GLN48A, GLN48C, GLY44A, GLY44C, ILE43A, ILE43C, LEU40A, LEU40C, LEU47A, LEU47C, LEU49A, PHE42C, PRO37A, PRO39A, PRO39C, PRO41A, PRO41C, THR38A, THR38C, TYR46A, TYR46C
• A-D: ARG76A, ARG76D, ARG77A, ARG77D, ASN281A, ASN281D, ASN283A, ASN283D, GLN234A, GLN234D, GLN235A, GLN235D, GLU122A, GLU122D, GLU285D, GLY44A, GLY44D, GLY74A, GLY74D, HIS229A, HIS229D, HIS72A, HIS72D, ILE43A, ILE43D, LEU230A, LEU230D, LEU40A, LEU40D, LYS228A, LYS228D, LYS289A, LYS387D, MET227A, MET227D, PHE223A, PHE223D, PHE42A, PHE42D, PRO231A, PRO231D, PRO282A, PRO282D, PRO41A, PRO41D, PRO75A, PRO75D, SER224A, SER224D, SER225A, SER225D, THR284A, THR284D, TYR114A, VAL226A, VAL226D
• B-C: ARG76B, ARG76C, ARG77B, ASN281B, ASN281C, ASN283B, ASN283C, GLN234C, GLN235B, GLN235C, GLU122C, GLY44B, GLY44C, GLY74B, GLY74C, HIS229B, HIS229C, HIS72B, ILE43B, ILE43C, LEU230B, LEU230C, LEU40B, LEU40C, LYS112C, LYS228B, LYS228C, LYS387B, MET227B, MET227C, PHE223B, PHE223C, PHE42B, PHE42C, PRO231B, PRO231C, PRO282B, PRO282C, PRO41B, PRO41C, PRO75B, PRO75C, SER224B, SER224C, SER225B, SER225C, VAL226B, VAL226C
• B-D: ARG64B, ASN45B, GLN48B, GLN48D, GLY44B, GLY44D, ILE43B, ILE43D, LEU40B, LEU40D, LEU47B, LEU47D, LEU49B, PHE42D, PRO37B, PRO39B, PRO39D, PRO41B, PRO41D, THR38B, THR38D, TYR46B, TYR46D
• C-D: PRO231C, TYR46D