3R1B

open crystal structure of cytochrome p450 2b4 covalently bound to the mechanism-based inactivator tert-butylphenylacetylene

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 228
  • Norm. En. per Res.: -2.7529
• 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	-6.7033	-12.7612	-137.516	-156.9805	78	3	0	6053	0	43	41
A-D	-82.5866	-20.7058	-451.73	-555.0223	248	70	32	25472	2	25	26
B-C	-88.7552	-58.6978	-480.201	-627.6541	228	50	34	23503	4	20	28

Interface residues

• A-B: ALA130B, ALA351A, ALA416A, ALA419A, ARG122B, ARG125B, ARG126B, ARG133B, ARG140B, ARG145B, ARG271B, ARG323A, ARG400A, ASN260B, ASN406A, ASN409A, ASN417A, ASP134B, ASP257B, ASP266B, ASP275B, ASP415A, ASP467A, ASP469A, GLU273B, GLU322A, GLU355A, GLU403A, GLU466A, GLU60A, GLY136B, GLY411A, GLY418A, HIS319A, HIS412A, ILE468A, LEU129B, LEU256B, LEU269B, LEU270B, LEU313A, LEU359A, LEU414A, LEU470A, LYS139B, LYS274B, LYS316A, LYS421A, MET132B, MET137B, MET272B, PHE127B, PHE135B, PHE402A, PHE408A, PHE413A, PRO258B, PRO261B, PRO318A, PRO347A, PRO399A, PRO405A, PRO410A, PRO465A, SER141B, SER259B, SER277B, THR131B, THR404A, THR407A, THR471A, TYR268B, TYR317A, TYR348A, VAL142B, VAL267B, VAL320A, VAL352A
• A-D: ALA102A, ALA102D, ALA116A, ALA116D, ALA298A, ALA298D, ARG120D, ARG232A, ARG232D, ARG236A, ARG236D, ARG473A, ARG73A, ARG73D, ARG98A, ARG98D, ASN237A, ASN237D, ASN242A, ASN242D, ASN42D, ASN479D, ASP105A, ASP105D, ASP200A, ASP200D, ASP47A, ASP47D, GLN109A, GLN109D, GLN204A, GLN204D, GLN215A, GLN215D, GLN233A, GLN233D, GLN239A, GLN239D, GLN286A, GLN45A, GLN45D, GLU218A, GLU218D, GLU240A, GLU240D, GLU282A, GLU301A, GLU301D, GLU387A, GLU387D, GLU474D, GLY110A, GLY112A, GLY112D, GLY222A, GLY222D, GLY229A, GLY229D, GLY299A, GLY299D, GLY366A, GLY366D, GLY41A, GLY41D, GLY476A, GLY476D, GLY478A, GLY478D, GLY50D, GLY71A, GLY71D, GLY99A, GLY99D, HIS172A, HIS172D, HIS231A, HIS231D, HIS285A, HIS369A, HIS369D, ILE101A, ILE101D, ILE107A, ILE107D, ILE114A, ILE114D, ILE209A, ILE209D, ILE234A, ILE234D, ILE241A, ILE241D, ILE245A, ILE289A, ILE289D, ILE363A, ILE363D, LEU198A, LEU199A, LEU199D, LEU201A, LEU201D, LEU208A, LEU208D, LEU219A, LEU219D, LEU224A, LEU224D, LEU238A, LEU238D, LEU290A, LEU290D, LEU293A, LEU293D, LEU295A, LEU295D, LEU362A, LEU362D, LEU37D, LEU392A, LEU40A, LEU40D, LEU43D, LEU44A, LEU44D, LEU51A, LEU51D, LEU70A, LEU70D, LYS100A, LYS100D, LYS225A, LYS225D, LYS49D, MET46A, MET46D, PHE108A, PHE108D, PHE115A, PHE115D, PHE202A, PHE202D, PHE203A, PHE203D, PHE206A, PHE206D, PHE212A, PHE212D, PHE217A, PHE217D, PHE220A, PHE220D, PHE223A, PHE223D, PHE227A, PHE227D, PHE283A, PHE296A, PHE296D, PHE297A, PHE297D, PHE365A, PHE365D, PHE389A, PHE389D, PHE55D, PRO106A, PRO106D, PRO228A, PRO228D, PRO279A, PRO364A, PRO364D, PRO368A, PRO368D, PRO38A, PRO38D, PRO390A, PRO74A, PRO74D, SER176A, SER205A, SER205D, SER207A, SER207D, SER210A, SER210D, SER211A, SER211D, SER213A, SER213D, SER214A, SER214D, SER221A, SER221D, SER294A, SER294D, SER475A, SER475D, SER72D, THR230A, THR230D, THR243A, THR291A, THR291D, THR300A, THR300D, THR302A, THR302D, THR370A, THR370D, THR386A, THR386D, TRP121A, TRP121D, TYR111A, TYR111D, TYR226A, TYR226D, TYR235A, TYR235D, TYR69D, VAL103A, VAL103D, VAL104A, VAL104D, VAL113A, VAL113D, VAL216A, VAL216D, VAL292A, VAL292D, VAL367A, VAL367D, VAL388A, VAL388D, VAL391A, VAL39A, VAL39D, VAL477A, VAL477D, VAL480A, VAL480D, VAL68A, VAL68D, VAL75A, VAL75D, VAL76A
• B-C: ALA102B, ALA102C, ALA116B, ALA298B, ALA298C, ARG232B, ARG232C, ARG236B, ARG236C, ARG434C, ARG473B, ARG473C, ARG48B, ARG48C, ARG73B, ARG73C, ARG98B, ARG98C, ASN237B, ASN237C, ASN242B, ASN242C, ASN479B, ASN479C, ASP105B, ASP105C, ASP200B, ASP200C, ASP47B, ASP47C, GLN109B, GLN109C, GLN204B, GLN204C, GLN215B, GLN215C, GLN233B, GLN233C, GLN239B, GLN239C, GLN286B, GLN45B, GLN45C, GLU218B, GLU218C, GLU240C, GLU301B, GLU301C, GLU387B, GLU387C, GLY110B, GLY110C, GLY112C, GLY222B, GLY222C, GLY229B, GLY229C, GLY299B, GLY299C, GLY366B, GLY366C, GLY476B, GLY476C, GLY478B, GLY478C, GLY71B, GLY71C, GLY99B, GLY99C, HIS172B, HIS172C, HIS231B, HIS231C, HIS369B, HIS369C, ILE101B, ILE101C, ILE107B, ILE107C, ILE114C, ILE209B, ILE209C, ILE234B, ILE234C, ILE241B, ILE241C, ILE245B, ILE289B, ILE289C, ILE363B, ILE363C, LEU198B, LEU198C, LEU199B, LEU199C, LEU201B, LEU201C, LEU208B, LEU208C, LEU219B, LEU219C, LEU224B, LEU224C, LEU238B, LEU238C, LEU290B, LEU290C, LEU293B, LEU293C, LEU295B, LEU295C, LEU362B, LEU362C, LEU40B, LEU40C, LEU43B, LEU44B, LEU44C, LEU51B, LEU51C, LEU70B, LEU70C, LYS100B, LYS100C, LYS225B, LYS225C, LYS49B, LYS49C, MET46B, MET46C, PHE108B, PHE108C, PHE115B, PHE115C, PHE202B, PHE202C, PHE203B, PHE203C, PHE206B, PHE206C, PHE212B, PHE212C, PHE217B, PHE217C, PHE220B, PHE220C, PHE223B, PHE223C, PHE227B, PHE227C, PHE296B, PHE296C, PHE297B, PHE297C, PHE365B, PHE365C, PHE389B, PHE389C, PRO106B, PRO106C, PRO228B, PRO228C, PRO364B, PRO364C, PRO368B, PRO368C, PRO390B, PRO390C, PRO74B, PRO74C, SER205B, SER205C, SER207B, SER207C, SER210B, SER210C, SER211B, SER211C, SER213B, SER213C, SER214B, SER214C, SER221B, SER221C, SER294B, SER294C, SER475B, SER475C, SER72B, THR230B, THR230C, THR291B, THR291C, THR300B, THR300C, THR302B, THR302C, THR370B, THR370C, TRP121B, TYR111B, TYR111C, TYR226B, TYR226C, TYR235B, TYR235C, VAL103B, VAL103C, VAL104B, VAL104C, VAL113B, VAL216B, VAL216C, VAL292B, VAL292C, VAL367B, VAL367C, VAL388B, VAL391B, VAL391C, VAL39B, VAL39C, VAL477B, VAL477C, VAL480B, VAL68C, VAL75B, VAL75C