2P85

structure of human lung cytochrome p450 2a13 with indole bound in two alternate conformations

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 39
  • Norm. En. per Res.: -2.2472
• Hub Node: A(5)

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	0.4608	-115.142	-114.6812	54	2	5	4041	0	2	17
A-C	-24.844	3.3404	-66.1363	-87.64	39	4	1	2676	0	13	15
A-D	-2.7177	-36.5089	-59.1297	-98.3564	58	1	0	2967	2	29	35
A-E	0.0	1.1409	-9.2313	-8.0904	10	0	0	500	0	3	2
A-F	0.0	5.0176	-33.0321	-28.0145	70	0	0	2338	0	4	8
B-C	0.0	-8.1751	-21.3822	-29.5573	24	6	0	1258	0	23	21
B-D	0.0	0.0	-0.0645	-0.0645	5	0	0	32	0	2	3
B-E	0.0	-5.1576	-28.3756	-33.5332	54	2	0	1853	2	34	46
B-F	0.0	0.0	-32.3879	-32.3879	23	2	1	1990	0	0	0
C-D	-4.4999	-1.1764	-12.3436	-18.0199	21	0	0	757	0	25	20
D-E	0.0	0.0	-44.0831	-44.0831	24	0	2	2283	0	0	0

Interface residues

• A-B: ARG76A, ARG76B, ARG77A, ARG77B, ASN281A, ASN281B, ASN283A, ASN283B, GLN234A, GLN235A, GLN235B, GLU122B, GLY44A, GLY44B, GLY74A, GLY74B, HIS229A, HIS229B, HIS72B, ILE43A, ILE43B, LEU230A, LEU230B, LEU40A, LEU40B, LYS112A, LYS228A, LYS228B, LYS280A, LYS289A, LYS387B, MET227A, MET227B, PHE223A, PHE223B, PHE42A, PHE42B, PRO231A, PRO231B, PRO282A, PRO282B, PRO41A, PRO41B, PRO75A, PRO75B, SER224A, SER224B, SER225A, SER225B, THR284A, THR284B, TYR114A, VAL226A, VAL226B
• A-C: ARG381A, ARG64C, ASN45C, ASP377A, ASP382A, ASP382C, CB6.3208916.50705, GLN48C, GLN94A, GLU63C, GLU97A, GLY31A, GLY36C, GLY66C, HIS72C, ILE61C, LEU33A, LEU33C, LEU385A, LYS32A, LYS32A9, LYS32C, LYS376A, LYS379A, PHE380A, PHE383A, PHE383C, PHE384A, PHE69C, PRO34C, PRO35C, PRO37C, PRO386A, PRO39C, SER62C, THR378A, THR38C, THR70C, TYR65C
• A-D: ALA133A, ALA347A, ARG128A, ARG129A, ARG136A, ARG143A, ARG274A, ARG381D, ARG400D, ARG403D, ARG409D, ARG64D, ASN281A, ASN407D, ASP382D, ASP401D, ASP410D, CYS82D, GLN126A, GLU122A, GLU277A, GLU278A, GLU63D, GLU96A, GLY137A, GLY141A, GLY144A, GLY66D, ILE132A, ILE273A, ILE61D, LEU47D, LYS125A, LYS142A, LYS280A, LYS376A, LYS419D, LYS436A, LYS60D, PHE130A, PHE286A, PHE383D, PHE404D, PHE405D, PHE440A, PHE69D, PRO35D, PRO37D, PRO402D, PRO408D, PRO67D, SER270A, SER406D, SER62D, THR134A, TYR438A, TYR65D, VAL68D
• A-E: ARG64E, ASN45E, GLY36E, LYS280A, PRO282A, PRO35E, PRO37E, PRO39E, THR38E, TYR65E
• A-F: ALA166A, ALA166F, ARG485A, ARG485F, ASN167A, ASN167F, ASN486A, ASN486F, ASN50A, ASN50F, ASP169A, ASP169F, ASP470A, ASP470F, GLN234A, GLN466A, GLN466F, GLN48A, GLN48F, GLU52A, GLU52F, GLY232A, GLY232F, HIS229A, HIS229F, ILE168A, ILE168F, ILE43A, ILE43F, LEU219A, LEU219F, LEU230A, LEU230F, LEU47A, LEU47F, LEU49A, LEU49F, LYS463A, LYS469A, LYS469F, LYS476A, LYS476F, LYS60A, MET227A, MET227F, PRO231A, PRO231F, PRO233A, PRO233F, PRO465A, PRO465F, SER215A, SER215F, SER464A, SER464F, SER467A, SER467F, SER490A, SER490F, THR216A, THR216F, THR488A, THR488F, THR51A, THR51F, TYR46A, TYR46F, TYR487F, VAL226A, VAL226F
• B-C: ALA249B, ALA428C, ARG257B, ARG265B, ARG403C, ASP189B, ASP401C, ASP427C, ASP85C, GLN256B, GLU197B, GLU253B, HIS254B, HIS84C, LYS250B, LYS419C, LYS424C, LYS88C, PHE404C, PHE405C, PRO402C, SER406C, SER426C, THR258B
• B-D: LYS280B, PRO282B, PRO39D, THR38D, TYR65D
• B-E: ALA133B, ALA347B, ARG129B, ARG136B, ARG143B, ARG274B, ARG346B, ARG403E, ARG409E, ARG64E, ASN281B, ASN407E, ASN412E, ASP410E, ASP418B, ASP418E, GLN126B, GLN414E, GLN422B, GLU122B, GLU322E, GLU344B, GLU353B, GLU63E, GLY137B, GLY139B, GLY141B, GLY421E, HIS320E, HIS415E, ILE132B, LEU135B, LEU417E, LYS125B, LYS142B, LYS280B, LYS326E, LYS348B, LYS419E, LYS420E, LYS425B, LYS436B, LYS60E, PHE138B, PHE343B, PHE404E, PHE405E, PHE411E, PHE423B, PRO350B, PRO402E, PRO408E, SER406E, VAL140B
• B-F: ARG64F, ASN45F, GLN48B, GLN48F, GLY44B, GLY44F, ILE43B, ILE43F, LEU40B, LEU40F, LEU47B, LEU47F, LEU49F, PHE42B, PRO37F, PRO39B, PRO39F, PRO41B, PRO41F, THR38B, THR38F, TYR46B, TYR46F
• C-D: ARG381C, ARG381D, ASP377D, ASP382C, ASP382D, ASP93D, GLN94C, GLN94D, GLU97D, LYS376C, LYS376D, LYS379C, LYS379D, PHE380C, PHE380D, PHE383C, PHE383D, PHE384C, PHE384D, PHE98D, THR378D
• D-E: ARG64E, ASN45E, GLN48D, GLN48E, GLY44D, GLY44E, ILE43D, ILE43E, LEU40D, LEU40E, LEU47D, LEU47E, LEU49E, PHE223D, PHE42D, PRO37E, PRO39D, PRO39E, PRO41D, PRO41E, THR38D, THR38E, TYR46D, TYR46E