3QU8

crystal structure of a human cytochrome p450 2b6 (y226h/k262r) in complex with the inhibitor 4-(4-nitrobenzyl)pyridine.

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 76
  • Norm. En. per Res.: -1.8941
• Hub Node: A(4)

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	-22.6051	-10.7896	-85.8317	-119.2263	73	20	1	4671	0	23	34
A-C	0.0	0.0	-66.3433	-66.3433	40	1	5	3016	0	0	2
A-D	0.0	-7.2328	-17.0387	-24.2715	19	1	0	742	0	8	8
A-E	0.0	0.0	-1.3674	-1.3674	6	0	0	124	0	0	1
B-E	0.0	0.0	-52.7557	-52.7557	42	0	4	2829	0	0	1
C-E	-23.2021	-7.0658	-113.681	-143.9489	76	20	1	5105	1	23	35
D-F	0.0	0.0	-57.0909	-57.0909	41	0	4	2839	0	0	2

Interface residues

• A-B: ALA243B, ALA279A, ALA279B, ALA94A, ARG109B, ARG120A, ARG120B, ARG126A, ARG232B, ARG253B, ASN119A, ASN242B, ASN278A, ASN278B, ASN287B, ASN289B, ASP105B, ASP385A, ASP90A, GLN239B, GLN286B, GLN373A, GLU240B, GLU250B, GLU282A, GLU93A, GLY118A, GLY246B, GLY28A, GLY379A, HIS226B, HIS247B, HIS280A, HIS280B, HIS285B, HIS374A, ILE241B, ILE381A, ILE382A, LEU238B, LEU288B, LEU290B, LEU293B, LEU30A, LYS122A, LYS236B, LYS276B, LYS29A, LYS384A, LYS433A, LYS91A, MET272B, PHE107B, PHE108B, PHE227B, PHE377A, PRO106B, PRO383A, PRO38A, SER277B, SER281B, SER284B, SER376A, THR372A, THR375A, THR386A, TYR111B, TYR235B, TYR244B, TYR380A, VAL104B, VAL123A, VAL371A
• A-C: ALA230A, ALA230C, ARG232A, ARG232C, ARG48A, GLN45A, GLN45C, GLY229A, GLY229C, GLY41A, GLY41C, HIS226A, HIS226C, HIS231A, HIS231C, LEU224A, LEU224C, LEU37A, LEU37C, LEU39A, LEU39C, LEU40A, LEU40C, LEU43A, LEU43C, LEU44A, LEU44C, PHE213A, PHE213C, PHE220A, PHE220C, PHE223A, PHE223C, PHE227A, PHE227C, PRO228A, PRO228C, PRO38A, PRO38C, VAL212C
• A-D: ARG336A, ARG491A, ASN200D, ASP192D, GLN191D, GLN193D, GLN204D, GLU194D, GLU329A, GLY333A, HIS335A, HIS492A, LEU196D, LYS197D, MET198D, PHE169D, PHE195D, PRO334A, TYR325A
• A-E: ARG35A, ARG35E, LEU37A, LEU37E, PRO38A, PRO38E
• B-E: ALA230B, ALA230E, ARG232B, ARG232E, ARG48B, ARG48E, GLN45B, GLN45E, GLY229B, GLY229E, GLY41B, GLY41E, HIS226B, HIS226E, HIS231B, HIS231E, LEU224B, LEU224E, LEU37B, LEU37E, LEU39B, LEU39E, LEU40B, LEU40E, LEU43B, LEU43E, LEU44B, LEU44E, PHE213B, PHE213E, PHE220B, PHE220E, PHE223B, PHE223E, PHE227B, PHE227E, PRO228B, PRO228E, PRO38B, PRO38E, VAL212B, VAL212E
• C-E: ALA243C, ALA279C, ALA279E, ALA92E, ALA94E, ARG109C, ARG120C, ARG120E, ARG126E, ARG232C, ARG253C, ASN119E, ASN242C, ASN278C, ASN278E, ASN287C, ASN289C, ASP105C, ASP385E, ASP90E, GLN233C, GLN239C, GLN286C, GLN373E, GLU240C, GLU250C, GLU282E, GLU93E, GLY118E, GLY246C, GLY28E, GLY379E, HIS226C, HIS247C, HIS280C, HIS280E, HIS285C, HIS374E, ILE241C, ILE381E, ILE382E, LEU238C, LEU288C, LEU290C, LEU293C, LEU30E, LYS122E, LYS236C, LYS276C, LYS29E, LYS384E, LYS433E, LYS91E, MET272C, PHE107C, PHE108C, PHE377E, PRO106C, PRO383E, PRO38E, SER277C, SER281C, SER281E, SER284C, SER376E, THR372E, THR375E, THR386E, TYR111C, TYR235C, TYR244C, TYR380E, VAL104C, VAL123E, VAL249C, VAL371E
• D-F: ALA230D, ALA230F, ARG232D, ARG232F, ARG48D, ARG48F, GLN45D, GLY229D, GLY229F, GLY41D, GLY41F, HIS226D, HIS226F, HIS231D, HIS231F, LEU224D, LEU224F, LEU37D, LEU37F, LEU39D, LEU39F, LEU40D, LEU40F, LEU43D, LEU43F, LEU44D, LEU44F, PHE213D, PHE213F, PHE220D, PHE220F, PHE223D, PHE223F, PHE227D, PHE227F, PRO228D, PRO228F, PRO38D, PRO38F, VAL212D, VAL212F