3L4D

crystal structure of sterol 14-alpha demethylase (cyp51) from leishmania infantum in complex with fluconazole

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 145
  • Norm. En. per Res.: -2.9375
• 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	-31.5744	-84.8251	-199.683	-316.0826	145	21	3	10822	5	44	51
A-C	0.0	0.0	-0.6823	-0.6823	26	22	3	2330	0	0	1
A-D	0.0	-5.0637	-117.521	-122.5847	109	4	2	7532	0	33	30
B-C	-2.4634	-4.0056	-131.927	-138.396	115	15	1	8115	1	36	34
B-D	0.0	0.0	-0.1271	-0.1271	10	0	0	59	0	0	1
C-D	-75.2723	-125.9873	-224.672	-425.9316	145	21	2	11599	10	44	61

Interface residues

• A-B: ALA155A, ALA155B, ALA172A, ALA172B, ALA197A, ALA201A, ALA201B, ALA210A, ALA210B, ALA211A, ALA211B, ALA231A, ALA233A, ALA465A, ALA465B, ARG188A, ARG190A, ARG190B, ARG194A, ARG194B, ARG227A, ARG227B, ARG229A, ARG232A, ARG469A, ARG469B, ASN156A, ASN156B, ASN158B, ASN165A, ASN165B, ASN455A, ASN455B, ASP168A, ASP168B, ASP169B, ASP186A, ASP192A, ASP192B, ASP230A, ASP230B, ASP237A, CYS206A, CYS206B, CYS468B, CYS72A, GLN195A, GLN195B, GLN198A, GLN198B, GLN224A, GLN224B, GLN236A, GLN467B, GLU161B, GLU163A, GLU163B, GLU204A, GLU204B, GLU234A, GLU234B, GLU241A, GLY162B, GLY449B, HIS293B, HIS457A, HIS457B, ILE164B, ILE166B, ILE208A, ILE208B, ILE217A, ILE217B, ILE238A, ILE238B, ILE242A, ILE45A, ILE45B, ILE46A, LEU167A, LEU167B, LEU187A, LEU191A, LEU191B, LEU199A, LEU199B, LEU207A, LEU207B, LEU214A, LEU214B, LEU218A, LEU218B, LEU220A, LEU220B, LEU222A, LEU222B, LEU235A, LEU448B, LYS151A, LYS159B, LYS189A, LYS189B, LYS202A, LYS202B, LYS219B, LYS471B, LYS50B, MET153B, MET459A, MET459B, PHE152B, PHE196A, PHE213A, PHE213B, PHE41A, PRO209A, PRO209B, PRO221A, PRO221B, PRO223A, PRO223B, PRO450B, PRO463B, SER171A, SER171B, SER205A, SER205B, SER225A, SER225B, SER466A, SER466B, THR458A, THR458B, THR464A, THR464B, TRP157B, TRP216A, TRP216B, TYR226A, TYR226B, TYR472B, VAL212A, VAL42A, VAL460B, VAL470B
• A-C: CYS72A, GLN47A, GLN47C, GLY43A, GLY43C, ILE45A, ILE45C, ILE46A, ILE46C, LEU214A, LEU220A, LEU220C, LYS219A, LYS219C, PHE41A, PHE41C, PRO40A, PRO40C, THR38A, THR38C, THR39A, THR39C, TRP216A, TRP216C, VAL42A, VAL42C
• A-D: ALA116A, ALA116D, ALA117A, ALA117D, ALA211A, ARG121A, ARG229A, ARG229D, ARG270A, ARG75A, ARG75D, ARG99A, ARG99D, ASN70A, ASN70D, ASN74A, ASN74D, ASN93A, ASP271A, ASP377D, CYS72A, CYS72D, GLU100A, GLU100D, GLU111A, GLU124A, GLU279A, GLU375A, GLU375D, GLU94A, GLU94D, GLY110A, GLY112A, GLY272A, GLY29D, GLY376A, GLY376D, GLY43D, GLY73A, GLY73D, HIS278A, ILE217A, ILE217D, ILE378D, ILE45D, ILE46D, ILE71A, ILE71D, ILE95D, LEU214A, LEU214D, LEU218A, LEU218D, LEU220A, LEU220D, LEU222D, LEU31D, LEU363A, LEU363D, LYS219A, LYS219D, LYS28D, LYS30D, LYS361A, LYS361D, LYS364A, LYS364D, MET105A, MET122A, PHE104A, PHE213A, PHE213D, PHE41A, PHE41D, PRO107A, PRO118A, PRO118D, PRO120A, PRO215A, PRO215D, PRO221D, PRO32D, PRO365A, PRO365D, PRO374D, PRO40D, SER103A, SER225A, SER225D, SER97A, THR273A, THR38D, THR39D, THR68D, TRP216A, TRP216D, TYR119A, TYR119D, TYR226A, TYR226D, TYR269A, VAL106A, VAL108A, VAL212A, VAL34D, VAL362D, VAL372D, VAL373D, VAL42D
• B-C: ALA116B, ALA116C, ALA117C, ALA211C, ARG121C, ARG123C, ARG229B, ARG229C, ARG270C, ARG75B, ARG75C, ARG99B, ARG99C, ASN70B, ASN70C, ASN74B, ASN74C, ASN93B, ASN93C, ASP271C, ASP377B, CYS206C, CYS228C, CYS72B, CYS72C, GLN125C, GLN224C, GLU100B, GLU100C, GLU111C, GLU124C, GLU279C, GLU375B, GLU375C, GLU94B, GLU94C, GLY112C, GLY272C, GLY29B, GLY376B, GLY376C, GLY43B, GLY73B, GLY73C, ILE217B, ILE217C, ILE378B, ILE45B, ILE46B, ILE71B, ILE71C, LEU207C, LEU214B, LEU214C, LEU218B, LEU218C, LEU220B, LEU220C, LEU222B, LEU222C, LEU31B, LEU363B, LEU363C, LYS219B, LYS219C, LYS28B, LYS30B, LYS361B, LYS361C, LYS364B, LYS364C, MET105C, MET122C, PHE104C, PHE213B, PHE213C, PHE41B, PHE41C, PRO107C, PRO118B, PRO118C, PRO120C, PRO215B, PRO215C, PRO221B, PRO221C, PRO32B, PRO365B, PRO374B, PRO40B, PRO40C, SER103C, SER225B, SER225C, SER97B, SER97C, THR273C, THR38B, THR39B, THR68B, THR77B, TRP216B, TRP216C, TYR119B, TYR119C, TYR226B, TYR226C, TYR269C, VAL106C, VAL108C, VAL212C, VAL34B, VAL372B, VAL373B, VAL42B
• B-D: ILE46B, ILE46D, LEU220B, LEU220D, LYS50B, LYS50D, PRO221B, PRO221D, THR39B, THR39D
• C-D: ALA155D, ALA172C, ALA172D, ALA201C, ALA201D, ALA210C, ALA210D, ALA211C, ALA211D, ALA231C, ALA233C, ALA465C, ALA465D, ARG188C, ARG188D, ARG190C, ARG190D, ARG194C, ARG194D, ARG227C, ARG227D, ARG229C, ARG232C, ARG469C, ARG469D, ASN156C, ASN156D, ASN158D, ASN165C, ASN165D, ASN455C, ASN455D, ASP168C, ASP168D, ASP169C, ASP169D, ASP186D, ASP192C, ASP192D, ASP230C, ASP230D, ASP237C, CYS170D, CYS206C, CYS206D, CYS468C, CYS468D, CYS72C, GLN195C, GLN195D, GLN198C, GLN198D, GLN224C, GLN224D, GLN236C, GLN467C, GLN467D, GLU161D, GLU163C, GLU163D, GLU204C, GLU204D, GLU234C, GLU234D, GLU241C, GLY162D, GLY49C, HIS293D, HIS457C, HIS457D, ILE164C, ILE164D, ILE166D, ILE208C, ILE208D, ILE217C, ILE217D, ILE238C, ILE238D, ILE45C, ILE45D, ILE46C, LEU167C, LEU167D, LEU187C, LEU191C, LEU191D, LEU199C, LEU199D, LEU207C, LEU207D, LEU214C, LEU214D, LEU218C, LEU220C, LEU220D, LEU222C, LEU222D, LEU235C, LEU448D, LYS151C, LYS159D, LYS189C, LYS189D, LYS202C, LYS202D, LYS219D, LYS50D, MET153D, MET173D, MET459C, MET459D, PHE152D, PHE196C, PHE213D, PHE41C, PRO209C, PRO209D, PRO221C, PRO221D, PRO223C, PRO223D, PRO463D, SER171C, SER171D, SER205C, SER205D, SER225C, SER225D, SER466C, SER466D, THR458C, THR458D, THR464C, THR464D, TRP157D, TRP216C, TRP216D, TYR226C, TYR226D, TYR472D, VAL212C, VAL42C, VAL460D, VAL470D