3GW9

crystal structure of sterol 14-alpha demethylase (cyp51) from trypanosoma brucei bound to an inhibitor n-(1-(2,4- dichlorophenyl)-2-(1h-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3, 4-oxaziazol-2-yl)benzamide

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 44
  • Norm. En. per Res.: -4.5121
• Hub Node: A(2)

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	-42.9716	-35.7429	-103.593	-182.3075	85	4	1	4534	4	52	39
A-C	-25.8407	-40.1658	-154.868	-220.8745	99	20	2	7294	2	25	22
B-C	-26.6178	-79.7454	-92.1672	-198.5304	44	4	0	3464	10	38	29
B-D	-16.1823	-8.7674	-54.7122	-79.6619	39	5	0	2493	1	14	12
C-D	-31.4329	8.3757	-194.16	-217.2172	101	6	10	10983	4	10	23

Interface residues

• A-B: ALA131A, ALA137A, ALA137B, ALA328B, ALA393A, ALA411A, ALA417A, ARG271A, ARG344A, ARG344B, ARG347A, ARG404A, ARG404B, ARG441B, ARG88A, ARG93A, ASN128A, ASN331B, ASN333B, ASN334B, ASP337A, ASP337B, ASP401B, ASP405A, ASP405B, GLN140B, GLN329B, GLN425A, GLU132A, GLU322B, GLU324B, GLU325B, GLU338A, GLU338B, GLU343A, GLU343B, GLU403A, GLU403B, GLU406A, GLU406B, GLU409A, GLU409B, GLY370A, GLY410A, GLY410B, GLY416A, GLY418A, HIS84A, ILE136A, ILE136B, ILE323B, ILE413A, ILE423A, LEU134A, LEU429B, LEU91A, LYS138A, LYS314B, LYS321B, LYS368A, LYS407A, LYS407B, LYS421A, LYS426A, LYS426B, LYS433B, MET336A, MET336B, MET339B, PHE139A, PHE139B, PHE326B, PHE412A, PRO327B, PRO340A, PRO340B, PRO402B, PRO92A, THR135A, THR135B, TYR332A, TYR332B, VAL335B, VAL408A, VAL419A
• A-C: ALA137C, ALA145C, ALA155C, ALA179C, ALA328C, ALA365A, ARG151C, ARG189C, ARG247C, ARG441C, ARG76A, ASN141C, ASN331C, ASN333C, ASN334C, ASN71A, ASP187C, ASP255C, ASP260C, ASP337C, ASP366A, ASP378A, CB6.57317-3.96824, CB8.64627-3.84698, CB9.53906-1.65400, CYS180C, CYS182C, GLN140C, GLN147C, GLN181C, GLN329C, GLU149C, GLU186C, GLU325C, GLU338C, GLY185C, GLY29A, GLY377A, GLY43A, GLY74A, HIS148C, HIS44A, ILE146C, ILE379A, ILE41A, ILE70A, ILE72A, LEU183C, LEU188C, LEU261C, LEU31A, LEU330C, LEU63A, LYS138C, LYS152C, LYS190C, LYS254C, LYS28A, LYS28A5, LYS30A, LYS362A, LYS368A, LYS376A, LYS64A, LYS75A, PHE139C, PHE142C, PHE184C, PHE214A, PHE326C, PRO144C, PRO327C, PRO32A, PRO33A, PRO36A, PRO375A, PRO40A, SER256C, SER257C, SER259C, SER263C, SER371A, SER65A, THR258C, THR38A, THR69A, TYR332C, TYR35A, TYR372A, VAL143C, VAL34A, VAL363A, VAL367A, VAL373A, VAL374A, VAL37A, VAL39A, VAL73A, VAL77A
• B-C: ALA246C, ALA365B, ARG124B, ARG191C, ARG196C, ARG247C, ARG88B, ARG93B, ASN253C, ASN94B, ASP187C, ASP366B, GLU242C, GLU249C, GLU250C, GLU251C, GLU409B, GLU85B, GLU95B, GLY370B, HIS84B, ILE239C, ILE243C, ILE245C, ILE67B, LEU91B, LEU97B, LYS190C, LYS238C, LYS248C, LYS368B, PHE89B, PHE90B, PRO92B, SER256C, SER371B, SER87B, TYR372B, VAL252C, VAL367B, VAL369B, VAL373B, VAL419B, VAL96B
• B-D: ALA155D, ALA156D, ARG470D, ARG475D, ARG61B, ASN157D, ASN166D, ASP159D, ASP161D, CYS59B, GLN62B, GLU162D, GLU164D, GLU58B, GLY163D, GLY29B, ILE165D, ILE474D, LEU31B, LEU448D, LEU63B, LYS160D, LYS30B, LYS472D, LYS477D, LYS60B, LYS64B, MET154D, PRO32B, PRO33B, PRO36B, SER65B, THR38B, TRP158D, TYR35B, TYR372B, TYR473D, VAL34B, VAL37B
• C-D: ALA202C, ALA202D, ALA211C, ALA211D, ALA212C, ALA212D, ALA227C, ALA227D, ALA466C, ARG195C, ARG195D, ARG228C, ARG228D, ASP456C, CYS229C, GLN199C, GLN199D, GLN225C, GLN225D, GLN47C, GLN47D, GLU205C, GLU205D, GLU231C, GLU231D, GLY43D, GLY49C, GLY49D, GLY74C, HIS230D, HIS294C, HIS294D, HIS44C, HIS458C, HIS458D, ILE209C, ILE209D, ILE217C, ILE217D, ILE41C, ILE41D, ILE45C, ILE45D, ILE46C, ILE46D, ILE72C, ILE72D, LEU208C, LEU208D, LEU215C, LEU215D, LEU218C, LEU218D, LEU219C, LEU219D, LEU221C, LEU221D, LEU223C, LEU223D, LEU42C, LEU42D, LYS203C, LYS203D, LYS220C, LYS220D, LYS50C, LYS50D, MET204C, MET204D, MET460C, MET460D, PHE105C, PHE105D, PHE214C, PHE214D, PHE48C, PHE48D, PRO210C, PRO210D, PRO216C, PRO216D, PRO222C, PRO222D, PRO224C, PRO224D, PRO40C, PRO40D, SER206C, SER206D, SER207C, SER207D, SER226C, SER226D, SER467C, THR459C, THR459D, TYR457C, VAL39D, VAL461C, VAL73C, VAL73D