3G1Q

crystal structure of sterol 14-alpha demethylase (cyp51) from trypanosoma brucei in ligand free state

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 88
  • Norm. En. per Res.: -1.9443
• 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	0.0	-1.2919	-1.2919	11	0	0	174	0	2	1
A-C	-25.0288	8.0712	-92.0177	-108.9753	92	12	1	4226	2	51	38
A-D	0.0	-5.2382	-2.1149	-7.3531	13	0	0	290	0	9	9
B-D	-43.279	-33.607	-94.2127	-171.0986	88	11	1	4608	3	47	34

Interface residues

• A-B: ARG441B, ARG476B, GLU324B, GLU325B, GLY74A, ILE41A, LEU215A, LYS75A, PHE326B, PRO40A, VAL73A
• A-C: ALA131C, ALA137A, ALA137C, ALA328A, ALA393C, ALA411C, ALA417C, ARG271C, ARG344A, ARG344C, ARG347A, ARG347C, ARG404C, ARG441A, ARG88C, ARG93C, ASN128C, ASN331A, ASN333A, ASN334A, ASP337A, ASP337C, ASP405A, ASP405C, GLN140A, GLN329A, GLN425C, GLU132C, GLU317A, GLU322A, GLU324A, GLU325A, GLU338A, GLU343A, GLU343C, GLU403A, GLU406A, GLU406C, GLU409A, GLU409C, GLY29C, GLY370C, GLY410A, GLY410C, GLY416C, GLY418C, HIS84C, HIS86C, ILE136A, ILE136C, ILE413C, LEU134C, LEU430A, LEU91A, LEU91C, LYS138C, LYS28C, LYS314A, LYS321A, LYS368C, LYS407C, LYS421C, LYS426A, LYS426C, LYS433A, MET336A, MET336C, MET339A, PHE139A, PHE139C, PHE326A, PHE341A, PHE412C, PHE415C, PHE90C, PRO327A, PRO340A, PRO340C, PRO92C, SER371C, SER87C, THR135A, THR135C, TYR332A, TYR332C, TYR372C, VAL335A, VAL369C, VAL373C, VAL408C, VAL419C, VAL96C
• A-D: ALA365A, ASN253D, ASP255D, ASP366A, GLU186D, GLY29A, LYS190D, LYS254D, LYS30A, LYS368A, LYS376A, SER256D, VAL373A
• B-D: ALA131B, ALA137B, ALA137D, ALA328D, ALA411B, ALA417B, ARG271B, ARG344B, ARG344D, ARG347B, ARG347D, ARG404B, ARG441D, ARG88B, ARG93B, ASN128B, ASN141D, ASN331D, ASN333B, ASN333D, ASN334D, ASP337B, ASP337D, ASP405B, ASP405D, CYS422B, GLN140D, GLN329D, GLN425B, GLU132B, GLU322D, GLU324D, GLU325D, GLU338B, GLU338D, GLU343B, GLU343D, GLU392B, GLU403B, GLU403D, GLU406B, GLU406D, GLU409B, GLU409D, GLY410B, GLY416B, GLY418B, HIS84B, ILE136B, ILE136D, ILE323D, ILE413B, LEU134B, LEU429B, LEU91B, LYS138B, LYS138D, LYS314D, LYS321D, LYS368B, LYS407B, LYS407D, LYS421B, LYS426B, LYS426D, LYS433B, LYS433D, MET336B, MET336D, MET339D, PHE129B, PHE139B, PHE139D, PHE326D, PHE341D, PHE412B, PHE415B, PRO327D, PRO340B, PRO340D, SER87B, THR135B, THR135D, TYR332B, TYR332D, VAL335B, VAL408B, VAL419B