3RUK

human cytochrome p450 cyp17a1 in complex with abiraterone

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 157
  • Norm. En. per Res.: -4.71
• 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	-7.3637	-9.4952	-177.238	-194.0969	102	3	0	7042	2	44	45
A-C	-165.4465	13.8551	-591.971	-743.5624	158	32	26	23981	0	11	25
A-D	-4.7546	-8.3414	-43.9106	-57.0066	56	5	0	2411	3	35	29
B-C	-16.3082	-15.5547	-49.8162	-81.6791	59	3	0	2421	3	32	28
B-D	-152.2217	12.6022	-599.857	-739.4765	157	28	24	24340	0	10	26
C-D	0.0	5.3134	-16.2182	-10.9048	63	0	0	1374	2	34	24

Interface residues

• A-B: ALA158A, ALA158B, ARG239A, ARG239B, ASN161A, ASN161B, ASN190A, ASN190B, ASN196A, ASN196B, ASN200A, ASN200B, ASN202A, ASN202B, ASN208A, ASN208B, ASP155A, ASP155B, ASP166A, ASP166B, ASP192A, ASP192B, ASP207A, ASP207B, ASP469A, ASP469B, ASP470A, ASP470B, GLN163A, GLN163B, GLN199A, GLN199B, GLU194A, GLU194B, GLU203A, GLU203B, GLU230A, GLU230B, GLY162A, GLY162B, GLY191A, GLY191B, GLY204A, GLY204B, GLY471A, GLY471B, HIS160A, HIS160B, HIS235A, HIS235B, ILE165A, ILE165B, ILE198A, ILE198B, ILE238A, ILE238B, LEU157A, LEU157B, LEU195A, LEU195B, LEU232B, LEU242A, LEU242B, LYS189A, LYS189B, LYS227A, LYS227B, LYS231A, LYS231B, LYS237A, LYS237B, LYS245B, LYS490A, LYS490B, LYS492A, LYS492B, LYS494A, LYS494B, MET156A, MET156B, PHE169A, PHE169B, PRO170A, PRO170B, PRO193A, PRO193B, PRO468A, PRO468B, SER164A, SER164B, SER234A, SER234B, THR152A, THR152B, THR159A, THR159B, THR228A, THR228B, TYR201A, TYR201B, VAL197A, VAL197B
• A-C: ALA100A, ALA385A, ALA385C, ARG45A, ARG45C, ARG67A, ARG67C, ASN208A, ASN226A, ASN226C, ASN52C, ASP207A, ASP207C, ASP212A, ASP212C, ASP216A, ASP216C, ASP378C, ASP387A, ASP387C, GLN57C, GLU203A, GLU383A, GLU383C, GLY204A, GLY382A, GLY382C, GLY38A, GLY38C, GLY47A, GLY47C, GLY61A, GLY61C, GLY69A, GLY69C, HIS46A, HIS46C, HIS48C, HIS50C, ILE205A, ILE206A, ILE223A, ILE223C, ILE381A, ILE381C, ILE479C, ILE63A, ILE63C, ILE75A, ILE75C, LEU209A, LEU217A, LEU217C, LEU221A, LEU221C, LEU229A, LEU229C, LEU232A, LEU31A, LEU31C, LEU32A, LEU32C, LEU34A, LEU34C, LEU36A, LEU36C, LEU40A, LEU40C, LEU43A, LEU43C, LEU56A, LEU56C, LEU81A, LEU81C, LYS211A, LYS211C, LYS222A, LYS222C, LYS227A, LYS227C, LYS231A, LYS231C, LYS481A, LYS481C, LYS59A, LYS59C, LYS71A, LYS71C, LYS89C, MET369C, MET49C, MET68A, MET68C, PHE224A, PHE224C, PHE384A, PHE384C, PHE42A, PHE42C, PHE53A, PHE53C, PHE93C, PRO219A, PRO219C, PRO225A, PRO225C, PRO35A, PRO35C, PRO41A, PRO41C, PRO44A, PRO44C, PRO480C, PRO62A, PRO62C, SER210A, SER210C, SER213C, SER33A, SER33C, SER379C, SER380A, SER380C, SER39A, SER39C, SER65A, SER65C, THR228A, THR228C, THR390A, THR390C, THR70A, THR70C, THR72A, THR72C, THR73A, THR73C, TRP220A, TRP220C, TYR60A, TYR60C, TYR64A, TYR64C, VAL215C, VAL218A, VAL218C, VAL37A, VAL37C, VAL386A, VAL386C, VAL392A, VAL392C, VAL66A, VAL66C, VAL74A, VAL74C, VAL76A, VAL76C
• A-D: ASN190D, ASN196D, ASN200D, ASN208D, ASN226D, ASN244D, ASN249D, ASN51A, ASP192D, ASP241D, ASP410A, ASP469A, ASP470A, GLN408A, GLN411A, GLN472A, GLU194D, GLU230D, GLU248D, GLU252D, GLU477A, GLY191D, GLY471A, GLY478A, HIS235D, HIS320A, HIS407A, HIS46A, HIS48A, ILE238D, LEU229D, LEU232D, LEU473A, LEU476A, LYS189D, LYS227D, LYS231D, LYS233D, LYS237D, LYS245D, LYS490A, LYS55A, LYS58A, LYS59A, MET413A, PHE412A, PRO193D, PRO225D, PRO322A, PRO468A, PRO474A, SER234D, SER475A, THR228D, VAL197D, VAL467A
• B-C: ASN190C, ASN196C, ASN200C, ASN208C, ASN226C, ASN244C, ASN249C, ASN51B, ASP192C, ASP241C, ASP410B, ASP469B, ASP470B, GLN408B, GLN411B, GLN472B, GLU194C, GLU230C, GLU248C, GLU252C, GLU403B, GLU477B, GLY191C, GLY471B, GLY478B, HIS235C, HIS320B, HIS407B, HIS46B, HIS48B, ILE238C, LEU229C, LEU232C, LEU473B, LEU476B, LYS189C, LYS227C, LYS231C, LYS237C, LYS245C, LYS490B, LYS55B, LYS58B, LYS59B, MET413B, PHE412B, PHE54B, PRO193C, PRO225C, PRO322B, PRO409B, PRO468B, PRO474B, SER234C, SER475B, THR228C, TRP397B, VAL197C, VAL467B
• B-D: ALA100B, ALA385B, ALA385D, ARG45B, ARG45D, ARG67B, ARG67D, ASN208B, ASN226B, ASN226D, ASN52D, ASP207B, ASP212B, ASP212D, ASP216B, ASP216D, ASP378D, ASP387B, ASP387D, GLN57D, GLN98B, GLU203B, GLU383B, GLU383D, GLY204B, GLY382B, GLY382D, GLY38B, GLY38D, GLY47B, GLY47D, GLY61B, GLY61D, GLY69B, GLY69D, HIS46B, HIS46D, HIS48D, ILE205B, ILE206B, ILE223B, ILE223D, ILE381B, ILE381D, ILE479D, ILE63B, ILE63D, ILE75B, ILE75D, LEU209B, LEU217B, LEU217D, LEU221B, LEU221D, LEU229B, LEU232B, LEU31B, LEU31D, LEU32B, LEU32D, LEU34B, LEU34D, LEU36B, LEU36D, LEU40B, LEU40D, LEU43B, LEU43D, LEU56B, LEU56D, LEU81B, LEU81D, LYS211B, LYS211D, LYS222B, LYS222D, LYS227B, LYS227D, LYS231B, LYS231D, LYS481B, LYS481D, LYS59B, LYS59D, LYS71B, LYS71D, LYS89D, MET369D, MET49D, MET68B, MET68D, PHE224B, PHE224D, PHE384B, PHE384D, PHE42B, PHE42D, PHE53B, PHE53D, PHE93D, PRO219B, PRO219D, PRO225B, PRO225D, PRO35B, PRO35D, PRO41B, PRO41D, PRO44B, PRO44D, PRO480D, PRO62B, PRO62D, SER210B, SER210D, SER213D, SER33B, SER33D, SER379D, SER380B, SER380D, SER39B, SER39D, SER65B, SER65D, THR101B, THR228B, THR228D, THR390B, THR390D, THR70B, THR70D, THR72B, THR72D, THR73B, THR73D, TRP220B, TRP220D, TYR60B, TYR60D, TYR64B, TYR64D, VAL215D, VAL218B, VAL218D, VAL37B, VAL37D, VAL386B, VAL386D, VAL392B, VAL392D, VAL66B, VAL66D, VAL74B, VAL74D, VAL76B, VAL76D
• C-D: ALA119C, ALA119D, ARG109C, ARG109D, ASN107C, ASN107D, ASN108C, ASN108D, ASN275C, ASN275D, ASN290C, ASN290D, ASN376C, ASN376D, ASP116C, ASP116D, ASP274C, ASP274D, ASP281C, ASP281D, ASP378C, ASP378D, GLN282C, GLN282D, GLN98C, GLN98D, GLU248D, GLU285C, GLU285D, GLY118C, GLY118D, GLY276C, GLY276D, HIS120C, HIS120D, HIS291C, HIS291D, LEU286D, LEU287C, LEU287D, LYS110C, LYS110D, LYS233C, LYS233D, LYS251C, LYS251D, LYS270C, LYS270D, LYS374C, LYS374D, LYS388C, LYS388D, SER117C, SER117D, SER273C, SER273D, SER284C, SER284D, SER288D, THR70C, THR70D, VAL377C, VAL377D