3QA8

crystal structure of inhibitor of kappa b kinase beta

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 149
  • Norm. En. per Res.: -2.3241
• 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	-54.4016	-112.1053	-179.778	-346.2849	149	87	9	15243	6	77	82
A-C	0.0	0.0	-2.7961	-2.7961	14	0	0	231	0	4	7
A-D	-14.3043	-52.417	-33.3792	-100.1005	58	32	1	3095	7	6	16
B-C	0.0	15.662	-52.432	-36.77	64	13	1	3393	3	9	15
B-D	0.0	0.0	-0.0064	-0.0064	2	0	0	9	0	2	2
B-E	0.0	0.5693	-26.4121	-25.8428	45	0	0	2028	0	14	16
C-D	-16.6169	-92.2855	-39.9547	-148.8571	141	130	15	16494	3	80	84
C-E	0.0	-3.6965	-136.325	-140.0215	126	15	0	7892	0	30	27
C-H	0.0	0.2167	-34.027	-33.8103	43	0	0	2093	0	14	14
E-F	-19.273	-111.4775	-180.564	-311.3145	148	111	13	16057	6	76	83
E-G	0.0	0.0	-1.4741	-1.4741	10	0	0	149	0	4	6
E-H	-10.7645	10.4237	-58.6458	-58.9866	66	14	1	3187	4	9	15
F-G	-25.5619	-17.9857	-68.4145	-111.9621	62	20	1	3278	6	8	14
F-H	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	2	2
G-H	0.0	17.5586	-10.759	6.7996	34	0	0	952	1	28	33

Interface residues

• A-B: ALA481A, ALA481B, ALA661A, ALA661B, ARG568A, ARG568B, ARG572A, ARG572B, ARG573A, ARG573B, ARG575A, ARG577A, ARG577B, ARG579A, ARG579B, ARG645A, ARG645B, ARG650A, ARG650B, ARG666A, ARG666B, ASN470A, ASN470B, ASN656A, ASN656B, ASP484A, ASP484B, ASP493A, ASP493B, ASP569A, ASP569B, CYS476A, CYS662A, CYS662B, GLN478A, GLN478B, GLN491A, GLN491B, GLN500A, GLN500B, GLN548A, GLN581A, GLN581B, GLN647A, GLN647B, GLN651A, GLN651B, GLN652A, GLN652B, GLU475A, GLU475B, GLU477A, GLU477B, GLU495A, GLU495B, GLU499A, GLU499B, GLU502A, GLU502B, GLU565A, GLU565B, GLU576A, GLU576B, GLU648A, GLU648B, GLU653A, GLU653B, GLY504A, GLY504B, ILE490A, ILE490B, ILE492A, ILE492B, ILE505A, ILE505B, ILE660A, ILE660B, LEU459B, LEU479A, LEU479B, LEU483A, LEU483B, LEU494A, LEU494B, LEU510A, LEU510B, LEU511A, LEU511B, LEU654A, LEU654B, LEU657A, LEU657B, LEU658A, LEU658B, LYS467A, LYS467B, LYS480A, LYS480B, LYS482A, LYS482B, LYS496A, LYS496B, LYS641A, LYS641B, LYS649A, LYS649B, LYS659A, LYS659B, LYS664A, LYS664B, MET472B, MET501A, MET501B, PHE111A, PHE111B, PHE485A, PHE485B, PHE486A, PHE486B, PHE503A, PHE503B, PRO578A, PRO578B, SER471A, SER471B, SER474A, SER474B, SER488A, SER488B, SER489A, SER489B, SER498A, SER498B, SER663A, SER663B, THR463B, THR473A, THR473B, THR506A, TRP514A, TRP514B, TRP655A, TRP655B, TYR497A, TYR497B, VAL644A, VAL644B, VAL665A, VAL665B
• A-C: ALA87C, ARG20A, ARG20C, ASN89C, GLU16A, GLU16C, LEU83A, LEU83C, LEU86A, LEU86C, LYS85C, MET17A, PRO88A, PRO88C
• A-D: ARG236A, ARG236D, ARG47A, ARG47D, ARG579A, ARG579D, ARG582A, ARG582D, ASN225A, ASN225D, ASP248A, ASP248D, ASP580A, ASP580D, GLN196A, GLN196D, GLN227A, GLN227D, GLN230A, GLN230D, GLN581A, GLN581D, GLY233A, GLY233D, GLY251A, GLY251D, HIS232A, HIS232D, LEU186A, LEU186D, LEU193A, LEU193D, LEU194A, LEU194D, LEU249A, LEU249D, LEU421A, LEU421D, LYS234A, LYS234D, PHE222A, PHE222D, PRO228A, PRO228D, PRO578A, PRO578D, THR250A, THR250D, TRP226A, TRP226D, TRP231A, TRP231D, VAL229A, VAL229D, VAL235A, VAL235D, VAL253A, VAL253D
• B-C: ALA252B, ARG236B, ARG236C, ARG419B, ARG47C, ARG579B, ARG579C, ARG582B, ARG582C, ASN225B, ASN225C, ASP247B, ASP248B, ASP248C, ASP580B, ASP580C, GLN227B, GLN227C, GLN230B, GLN230C, GLN48C, GLN581B, GLN581C, GLU181C, GLU192C, GLY233B, GLY233C, GLY251B, GLY251C, HIS232B, HIS232C, LEU186C, LEU193B, LEU193C, LEU194B, LEU194C, LEU249B, LEU249C, LEU421B, LYS234B, LYS234C, PHE182C, PHE222B, PHE222C, PHE255B, PRO224B, PRO228B, PRO228C, PRO420B, PRO578B, PRO578C, THR250B, THR250C, TRP226B, TRP226C, TRP231B, TRP231C, VAL183C, VAL229B, VAL229C, VAL235B, VAL235C, VAL253B, VAL253C
• B-D: ARG579B, ARG579D
• B-E: ARG236B, ARG286B, ARG393E, ASN392E, ASP291B, ASP343E, GLN196B, GLN278B, GLN285B, GLN293B, GLN341E, GLN342E, GLN599E, GLU350E, GLU602E, GLY345E, HIS232B, HIS284B, ILE243B, ILE346E, ILE401E, ILE606E, LEU193B, LEU403E, LYS197B, LYS198B, LYS234B, LYS394E, LYS614E, MET282B, PHE390E, PRO191B, PRO292B, PRO347E, PRO404E, SER402E, SER613E, THR290B, THR344E, TRP283B, TYR609E, VAL235B, VAL244B, VAL245B, VAL318E
• C-D: ALA481C, ALA481D, ALA661C, ALA661D, ARG487D, ARG568C, ARG568D, ARG572C, ARG572D, ARG573C, ARG573D, ARG577C, ARG577D, ARG579C, ARG579D, ARG645C, ARG650C, ARG650D, ARG666C, ARG666D, ASN656C, ASN656D, ASP484C, ASP484D, ASP493C, ASP493D, ASP569C, ASP569D, CYS476D, CYS662C, CYS662D, GLN478C, GLN478D, GLN491C, GLN491D, GLN500C, GLN500D, GLN548C, GLN548D, GLN581C, GLN581D, GLN647C, GLN647D, GLN651C, GLN651D, GLN652C, GLN652D, GLU475C, GLU475D, GLU477C, GLU477D, GLU495C, GLU495D, GLU499C, GLU499D, GLU502C, GLU502D, GLU565C, GLU565D, GLU576C, GLU576D, GLU648C, GLU648D, GLU653C, GLU653D, GLY504C, GLY504D, ILE490C, ILE490D, ILE492C, ILE492D, ILE505C, ILE505D, ILE660C, ILE660D, LEU479C, LEU479D, LEU483C, LEU483D, LEU494C, LEU494D, LEU510C, LEU510D, LEU511C, LEU511D, LEU654C, LEU654D, LEU657C, LEU657D, LEU658C, LEU658D, LYS467C, LYS467D, LYS480C, LYS480D, LYS482C, LYS482D, LYS496C, LYS496D, LYS641C, LYS641D, LYS649C, LYS649D, LYS659C, LYS659D, LYS664C, LYS664D, MET501C, MET501D, PHE111C, PHE111D, PHE485C, PHE485D, PHE486C, PHE486D, PHE503C, PHE503D, PRO578C, PRO578D, SER471D, SER474C, SER474D, SER488C, SER488D, SER489C, SER489D, SER498C, SER498D, SER663C, SER663D, THR473D, TRP514C, TRP514D, TRP655C, TRP655D, TYR497C, TYR497D, VAL644C, VAL644D, VAL665C, VAL665D
• C-E: ALA302C, ALA302E, ARG236C, ARG236E, ARG275C, ARG275E, ARG286C, ARG286E, ASN294C, ASN294E, ASN296C, ASN296E, ASN316C, ASN316E, ASN335C, ASN335E, ASP291C, ASP291E, ASP343C, ASP343E, CYS279C, CYS279E, GLN196C, GLN196E, GLN278C, GLN278E, GLN285C, GLN285E, GLN293C, GLN293E, GLN301C, GLN301E, GLN334C, GLN334E, GLN341C, GLN341E, GLN342C, GLN342E, GLU274C, GLU274E, GLU331C, GLU331E, GLY271C, GLY271E, GLY320C, GLY320E, GLY345C, GLY345E, HIS232C, HIS232E, HIS284C, HIS284E, HIS323C, HIS323E, ILE243C, ILE243E, ILE268C, ILE268E, ILE306C, ILE306E, ILE401E, LEU193C, LEU193E, LEU259C, LEU259E, LEU303C, LEU303E, LEU309C, LEU309E, LEU311C, LEU311E, LEU336C, LEU336E, LEU340C, LEU340E, LEU403C, LEU403E, LYS197C, LYS198C, LYS198E, LYS234C, LYS234E, LYS272C, LYS272E, LYS337C, LYS337E, MET282C, MET282E, PRO191C, PRO191E, PRO292C, PRO292E, PRO295C, PRO295E, PRO326C, PRO326E, SER305C, SER305E, SER338C, SER338E, THR324C, THR324E, THR344C, THR344E, TRP231C, TRP231E, TRP276C, TRP276E, TRP283C, TRP283E, TRP339C, TRP339E, TYR246C, TYR246E, TYR325C, TYR325E, VAL235C, VAL235E, VAL244C, VAL244E, VAL258C, VAL258E, VAL318C, VAL318E, VAL322C, VAL322E
• C-H: ARG236H, ARG286H, ARG393C, ASN392C, ASP343C, ASP610C, GLN196H, GLN278H, GLN285H, GLN293H, GLN341C, GLN342C, GLN599C, GLU350C, GLU602C, GLY345C, HIS232H, HIS284H, ILE243H, ILE346C, ILE401C, ILE606C, LEU193H, LEU403C, LYS197H, LYS198H, LYS234H, LYS394C, MET282H, PHE390C, PRO191H, PRO292H, PRO347C, PRO404C, SER402C, THR290H, THR344C, TRP283H, TYR609C, VAL235H, VAL244H, VAL245H, VAL318C
• E-F: ALA481E, ALA481F, ALA661E, ALA661F, ARG568E, ARG568F, ARG572E, ARG572F, ARG573E, ARG573F, ARG575E, ARG577E, ARG577F, ARG579E, ARG579F, ARG645E, ARG650E, ARG650F, ARG666E, ARG666F, ASN470E, ASN470F, ASN656E, ASN656F, ASP484E, ASP484F, ASP493E, ASP493F, ASP569E, ASP569F, CYS476E, CYS476F, CYS662E, CYS662F, GLN478E, GLN478F, GLN491E, GLN491F, GLN500E, GLN500F, GLN548E, GLN548F, GLN581E, GLN581F, GLN647E, GLN647F, GLN651E, GLN651F, GLN652E, GLN652F, GLU475E, GLU475F, GLU477E, GLU477F, GLU495E, GLU495F, GLU499E, GLU499F, GLU502E, GLU502F, GLU565E, GLU565F, GLU576E, GLU576F, GLU648E, GLU648F, GLU653E, GLU653F, GLY504E, GLY504F, ILE490E, ILE490F, ILE492E, ILE492F, ILE505E, ILE505F, ILE660E, ILE660F, LEU479E, LEU479F, LEU483E, LEU483F, LEU494E, LEU494F, LEU510E, LEU510F, LEU511E, LEU511F, LEU654E, LEU654F, LEU657E, LEU657F, LEU658E, LEU658F, LYS467E, LYS467F, LYS480E, LYS480F, LYS482E, LYS482F, LYS496E, LYS496F, LYS641E, LYS641F, LYS649E, LYS649F, LYS659E, LYS659F, LYS664E, LYS664F, MET501E, MET501F, PHE111E, PHE111F, PHE485E, PHE485F, PHE486E, PHE486F, PHE503E, PHE503F, PRO578E, PRO578F, SER471E, SER471F, SER474E, SER474F, SER488E, SER488F, SER489E, SER489F, SER498E, SER498F, SER663E, SER663F, THR473E, THR473F, THR506E, THR506F, TRP514E, TRP514F, TRP655E, TRP655F, TYR497E, TYR497F, VAL644E, VAL644F, VAL665E, VAL665F
• E-G: ARG20E, ARG20G, GLU16E, GLU16G, LEU83E, LEU83G, LEU86E, LEU86G, PRO88E, PRO88G
• E-H: ARG236E, ARG236H, ARG419H, ARG47E, ARG47H, ARG579E, ARG579H, ARG582E, ARG582H, ASN225E, ASN225H, ASP247H, ASP248E, ASP248H, ASP580E, ASP580H, GLN227E, GLN227H, GLN230E, GLN230H, GLN48E, GLN48H, GLN581E, GLN581H, GLU181E, GLY233E, GLY233H, GLY251E, GLY251H, HIS232E, HIS232H, LEU186E, LEU186H, LEU193E, LEU193H, LEU194E, LEU194H, LEU249E, LEU249H, LEU421E, LEU421H, LYS234E, LYS234H, PHE182E, PHE222E, PHE222H, PHE255H, PRO228E, PRO228H, PRO420E, PRO420H, PRO578E, PRO578H, THR250E, THR250H, TRP226E, TRP226H, TRP231E, TRP231H, VAL183E, VAL229E, VAL229H, VAL235E, VAL235H, VAL253E, VAL253H
• F-G: ARG236F, ARG236G, ARG47F, ARG47G, ARG579F, ARG579G, ARG582F, ARG582G, ASN225F, ASN225G, ASP248F, ASP248G, ASP580F, ASP580G, GLN227F, GLN227G, GLN230F, GLN230G, GLN48F, GLN48G, GLN581F, GLN581G, GLY233F, GLY233G, GLY251F, GLY251G, HIS232F, HIS232G, LEU186F, LEU186G, LEU193F, LEU193G, LEU194F, LEU194G, LEU249F, LEU249G, LEU421F, LEU421G, LYS234F, LYS234G, PHE222F, PHE222G, PHE255F, PHE255G, PRO228F, PRO228G, PRO420F, PRO420G, PRO578F, PRO578G, THR250F, THR250G, TRP226F, TRP226G, TRP231F, TRP231G, VAL229F, VAL229G, VAL235F, VAL235G, VAL253F, VAL253G
• F-H: GLU16H, PRO88F
• G-H: ARG31G, ARG419G, ARG419H, ARG568G, ARG568H, ARG572G, ARG572H, ARG573G, ARG573H, ARG579G, ARG579H, ARG592H, ASN470G, ASN470H, ASP569G, ASP569H, GLN110G, GLN110H, GLU19G, GLU19H, GLU565G, GLU565H, GLU576G, GLU576H, LYS467G, LYS467H, PHE111G, PHE111H, PRO578G, PRO578H, SER471G, SER471H, SER474G, SER474H