3R1A

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

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 53
  • Norm. En. per Res.: -1.6105
• 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	-15.5904	22.1927	-79.8272	-73.2249	71	4	3	3511	1	47	51
A-D	-2.6704	-32.4268	-69.5506	-104.6479	65	4	0	3699	1	55	45
A-E	0.0	0.0	-0.006	-0.006	8	0	0	14	0	7	10
A-F	-5.5644	-26.2599	-53.5299	-85.3542	53	4	2	2949	1	28	32
B-C	0.0	0.0	-6.0582	-6.0582	11	0	0	330	0	5	4
B-E	0.0	39.0225	-84.5399	-45.5174	69	11	3	4201	1	14	20
B-H	0.0	0.0	-25.7933	-25.7933	17	3	3	1393	0	0	0
C-F	-5.344	7.9756	-13.1931	-10.5616	28	0	0	901	1	31	33
C-H	0.0	0.0	-24.9578	-24.9578	22	0	0	1271	0	7	8
D-F	0.0	7.5972	-7.3848	0.2125	31	0	1	742	0	22	16
D-G	-3.9967	40.4975	-93.6417	-57.1409	68	11	3	4156	0	15	20
D-H	0.0	0.0	-5.5264	-5.5264	13	0	0	299	0	14	13
E-H	0.0	11.6533	-10.0309	1.6224	40	0	0	777	0	12	10
G-H	0.0	15.4554	-38.7971	-23.3417	59	0	1	2477	0	51	50

Interface residues

• A-B: ALA123A, ALA130A, ALA339A, ALA344A, ALA416B, ALA419B, ARG126A, ARG133A, ARG140A, ARG271A, ARG336A, ARG378B, ARG400B, ARG59B, ASN417B, ASN423B, ASP134A, ASP266A, ASP341A, ASP342A, ASP398B, ASP415B, ASP64B, ASP82B, GLU143A, GLU144A, GLU273A, GLU403B, GLU424B, GLU60B, GLY136A, GLY138A, GLY411B, GLY418B, GLY63B, HIS412B, LEU129A, LEU256A, LEU269A, LEU270A, LEU340A, LEU414B, LYS139A, LYS274A, LYS345A, LYS421B, LYS61B, MET132A, MET137A, MET272A, PHE127A, PHE135A, PHE264A, PHE283A, PHE402B, PHE413B, PRO258A, PRO261A, PRO399B, PRO405B, SER128A, SER141A, SER259A, THR131A, THR404B, THR81B, TYR268A, TYR380B, TYR401B, VAL142A, VAL267A
• A-D: ALA130D, ALA416A, ARG122D, ARG125D, ARG126D, ARG133D, ARG140D, ARG262D, ARG271D, ARG323A, ARG53A, ASN260D, ASN406A, ASN409A, ASP134D, ASP257D, ASP341D, ASP415A, ASP467A, ASP469A, GLU143D, GLU144D, GLU322A, GLU403A, GLU466A, GLU60A, GLY136D, GLY138D, GLY411A, GLY418A, HIS319A, HIS412A, ILE468A, LEU129D, LEU270D, LEU414A, LEU470A, LYS139D, LYS274D, LYS316A, LYS421A, LYS49A, MET137D, PHE127D, PHE135D, PHE402A, PHE408A, PHE413A, PRO258D, PRO261D, PRO318A, PRO405A, PRO410A, PRO464A, PRO465A, SER128D, SER141D, SER259D, THR131D, THR404A, THR407A, THR471A, TYR317A, VAL267D, VAL320A
• A-E: ALA416A, ARG400A, ASP415A, GLU424A, LYS276E, LYS421A, PRO279E, SER277E
• A-F: ALA163A, ALA339F, ALA344F, ALA416F, ALA419F, ALA460A, ALA490A, ARG140F, ARG158A, ARG336F, ARG343F, ARG422F, ARG487A, ARG491A, ASN417F, ASP341F, ASP342F, ASP350F, ASP415F, ASP467A, GLN147F, GLU143F, GLU155A, GLU466A, GLY138F, GLY162A, GLY418F, HIS492A, ILE332F, LEU157A, LEU164A, LEU340F, LEU420F, LEU489A, LYS139F, LYS159A, LYS161A, LYS345F, LYS421F, MET346F, PHE457A, PHE488A, PRO337F, PRO338F, PRO347F, PRO462A, PRO464A, PRO465A, SER160A, SER458A, SER461A, VAL331F, VAL463A
• B-C: ASN260C, GLY28B, GLY379B, LEU270C, LEU30B, LYS29B, PRO258C, PRO261C, PRO32B, SER259C, TYR380B
• B-E: ARG232E, ARG236E, ARG473B, ARG48B, ARG53B, ASN237E, ASN42B, ASP467B, ASP469B, ASP47B, GLN109E, GLN215B, GLN233E, GLN239E, GLN247E, GLN45B, GLN485B, GLU240E, GLU466B, GLU474B, GLY222E, GLY229B, GLY229E, GLY50B, HIS231B, HIS231E, ILE107E, ILE234E, LEU219B, LEU224B, LEU224E, LEU40B, LEU43B, LEU44B, LYS225E, LYS251E, LYS316B, LYS49B, MET46B, PHE212B, PHE217B, PHE217E, PHE220B, PHE223B, PHE223E, PHE227B, PHE227E, PHE244E, PRO106E, PRO193E, PRO228B, PRO228E, PRO462B, PRO464B, PRO472B, SER210B, SER211B, SER213B, SER214B, SER475B, THR230B, THR243E, THR471B, TYR226E, TYR235E, VAL103E, VAL194E, VAL216B, VAL463B
• B-H: GLN45B, GLY222H, GLY41B, LEU224H, LEU37B, LEU40B, LEU43B, LEU44B, LYS225H, PHE223H, PHE227H, PRO228H, PRO38B, SER35B, TYR226H, VAL39B, VAL39H
• C-F: ALA490F, ARG151C, ARG158C, ARG158F, ARG187C, ARG187F, ASP189C, ASP189F, ASP192C, ASP192F, CYS152F, GLU148F, GLU155C, GLU155F, GLU156C, GLU156F, LYS159C, LYS159F, LYS161C, LYS161F, LYS191C, LYS191F, PRO193C, PRO193F, SER160C, SER160F, TYR190C, TYR190F
• C-H: ARG73H, ASN42H, ASP275C, ASP278C, GLY41H, GLY71H, LEU30H, LEU37H, LEU40H, LYS276C, PRO279C, PRO36H, PRO38H, PRO74H, SER277C, SER280C, SER281C, SER35H, SER72H, THR67H, TYR69H, VAL39H
• D-F: ALA416F, ALA92D, ALA94D, ARG122D, ARG125D, ARG434D, ASN409F, ASN417F, ASP374D, ASP415F, ASP90D, GLN376D, GLN91D, GLU403F, GLU86D, GLU93D, GLY411F, GLY418F, GLY432D, HIS319F, HIS412F, LEU414F, LYS373D, LYS433D, PHE377D, SER96D, THR375D, THR404F, THR407F, TRP121D, VAL89D
• D-G: ARG232D, ARG236D, ARG473G, ARG48G, ASN42G, ASP192D, ASP467G, ASP469G, ASP47G, GLN109D, GLN215G, GLN233D, GLN239D, GLN247D, GLN45G, GLN485G, GLU240D, GLU466G, GLU474G, GLY222D, GLY229D, GLY229G, GLY50G, HIS231D, HIS231G, ILE107D, ILE234D, ILE468G, LEU164G, LEU219G, LEU224D, LEU224G, LEU40G, LEU43G, LEU44G, LEU470G, LEU51G, LYS225D, LYS251D, LYS49G, MET46G, PHE212G, PHE217D, PHE217G, PHE220G, PHE223D, PHE223G, PHE227D, PHE227G, PHE244D, PRO106D, PRO193D, PRO228D, PRO228G, PRO462G, PRO464G, SER211G, SER213G, SER214G, THR230G, THR243D, THR471G, TYR226D, TYR235D, VAL103D, VAL194D, VAL216G, VAL463G
• D-H: ALA254H, ARG253D, ASP275H, ASP278D, ASP278H, GLU250D, GLU250H, LYS276H, PRO279D, PRO279H, SER277D, SER277H, SER280D
• E-H: ARG197H, ASN167H, ASP166H, ASP200H, ASP374E, GLN204H, GLN376E, GLN485H, GLU240H, GLU474H, GLY222E, GLY229H, GLY28E, GLY379E, LEU165H, LEU169H, LEU196H, LEU30E, LYS191H, LYS29E, LYS384E, PHE203H, PHE212H, PHE223E, PHE227H, PRO228H, PRO383E, PRO38E, SER211H, SER213H, SER483H, SER72E, THR168H, THR230H, TYR226E, TYR380E, TYR484H, VAL216H, VAL381E, VAL39E
• G-H: ALA416G, ARG133H, ARG140H, ARG187H, ARG262H, ARG400G, ARG53G, ARG57G, ARG59G, ASN260H, ASN406G, ASN417G, ASP134H, ASP189H, ASP257H, ASP263H, ASP398G, ASP415G, ASP82G, CYS152H, GLU144H, GLU148H, GLU155H, GLU156H, GLU403G, GLU60G, GLY136H, GLY138H, GLY185H, GLY418G, HIS397G, LEU256H, LEU270H, LEU414G, LEU56G, LYS159H, LYS186H, LYS191H, LYS421G, MET132H, MET137H, PHE135H, PHE184H, PHE188H, PHE402G, PRO258H, PRO261H, PRO399G, PRO405G, SER141H, SER181H, SER259H, SER394G, THR255H, THR404G, THR407G, TYR190H, TYR401G, VAL142H