3P99

sterol 14alpha-demethylase (cyp51) from trypanosoma brucei in complex with delta7-14alpha-methylene-cyclopropyl-dihydrolanosterol

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 73
  • Norm. En. per Res.: -2.0447
• 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-C	0.0	-7.1455	-44.4663	-51.6118	43	2	0	2474	0	20	20
A-D	-5.7061	6.4346	-165.908	-165.1796	106	4	10	10700	2	10	25
B-C	-22.6449	-45.1985	-81.4176	-149.261	73	7	0	3809	4	35	27
B-D	0.0	17.7555	-63.3325	-45.577	46	1	1	3089	1	45	49
C-D	0.0	-6.6377	-4.0789	-10.7167	14	0	0	410	0	8	6

Interface residues

• A-C: ALA246A, ARG191C, ARG233C, ASN253A, ASP255A, ASP272C, CYS282C, GLN237C, GLU112C, GLU235C, GLU242A, GLU242C, GLU249A, GLU250A, GLU251A, GLU280C, GLY273C, HIS230C, HIS279C, ILE239C, ILE243C, ILE244C, ILE245A, ILE245C, LEU236C, LEU240C, LEU266C, LEU278C, LYS220C, LYS238A, LYS238C, LYS248A, LYS254A, MET276C, PRO275C, SER241A, SER241C, SER277C, THR234C, THR274A, THR274C, TYR270C, VAL252A
• A-D: ALA202A, ALA202D, ALA211A, ALA211D, ALA212A, ALA212D, ALA227A, ALA227D, ALA466A, ALA466D, ARG195A, ARG195D, ARG228A, ARG228D, ASP456A, ASP456D, CYS229D, GLN199A, GLN199D, GLN225A, GLN225D, GLN47A, GLN47D, GLU205A, GLU205D, GLU231A, GLU231D, GLY43D, GLY49A, GLY49D, GLY74A, GLY74D, HIS230A, HIS294A, HIS294D, HIS44D, HIS458A, HIS458D, ILE209A, ILE209D, ILE217A, ILE217D, ILE41A, ILE41D, ILE45A, ILE45D, ILE46A, ILE46D, ILE72A, ILE72D, LEU208A, LEU208D, LEU215A, LEU215D, LEU218A, LEU218D, LEU219A, LEU219D, LEU221A, LEU221D, LEU223A, LEU223D, LEU42A, LEU42D, LYS203A, LYS203D, LYS220A, LYS220D, LYS238A, LYS50A, LYS50D, LYS75A, LYS75D, MET204A, MET204D, MET460A, MET460D, PHE105D, PHE214A, PHE214D, PHE48A, PHE48D, PRO210A, PRO210D, PRO216A, PRO216D, PRO222A, PRO222D, PRO224A, PRO224D, SER206A, SER206D, SER207A, SER207D, SER226A, SER226D, SER467D, THR459A, THR459D, THR465D, TYR457D, VAL39A, VAL39D, VAL461D, VAL73A, VAL73D
• B-C: ALA131C, ALA137B, ALA137C, ALA328B, ALA393C, ALA411C, ALA417C, ARG344B, ARG344C, ARG347C, ARG404C, ARG88C, ARG93C, ASN331B, ASN333B, ASN333C, ASN334B, ASP337B, ASP337C, ASP405B, ASP405C, GLN140B, GLN140C, GLN329B, GLN425C, GLU132C, GLU322B, GLU324B, GLU325B, GLU338B, GLU338C, GLU343C, GLU403C, GLU406B, GLU406C, GLU409B, GLU409C, GLY410C, GLY416C, GLY418C, HIS84C, ILE136B, ILE136C, LEU134C, LEU330B, LEU429C, LYS138B, LYS138C, LYS321B, LYS407C, LYS421C, LYS426B, LYS426C, LYS433B, LYS433C, MET336B, MET336C, MET339B, MET339C, PHE139B, PHE139C, PHE326B, PHE412C, PHE415C, PRO327B, PRO340B, PRO340C, THR135B, THR135C, TYR332B, TYR332C, VAL335C, VAL408C
• B-D: ALA311B, ALA311D, ALA318D, ARG352D, ARG398B, ARG398D, ARG399B, ARG399D, ARG404D, ARG449B, ARG449D, ASN312B, ASN312D, ASP401B, ASP401D, ASP450B, ASP450D, GLU317B, GLU317D, GLU391B, GLU391D, GLU396B, GLU396D, GLU403B, GLU403D, GLU451B, GLU451D, HIS309B, HIS309D, HIS315B, HIS315D, LEU316B, LEU447B, LYS314B, LYS314D, LYS321D, PRO310B, PRO310D, PRO395B, PRO395D, PRO397B, TRP400B, TRP400D, VAL313B, VAL313D, VAL452B
• C-D: ARG271C, ARG449D, ARG470D, ASP272C, ASP450D, GLN468D, GLU164D, GLU451D, GLY273C, LEU448D, SER467D, THR274C, TYR270C, VAL269C