3I6W

structure and activation mechanism of the chk2 dna-damage checkpoint kinase

• Total interactions analyzed: 28
• Total true interactions: 18
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 76
  • Norm. En. per Res.: -2.2067
• 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	-26.4008	-14.4889	-239.256	-280.1457	196	21	2	16111	4	66	71
A-C	0.0	0.0	-0.0015	-0.0015	4	0	0	4	0	4	4
A-D	-18.9591	1.2558	9.4188	-8.2845	45	23	1	3251	0	12	9
A-E	-36.6035	-7.0251	-124.082	-167.7106	76	18	0	5696	3	51	47
B-C	0.0	-0.7817	-64.3132	-65.0949	51	17	2	4000	0	14	9
B-D	0.0	5.9548	-15.5001	-9.5453	23	10	0	988	0	10	6
B-E	0.0	3.6399	-4.2107	-0.5708	7	0	0	307	0	2	4
B-F	0.0	0.0	-0.0036	-0.0036	2	0	0	4	0	0	1
C-D	-23.6068	-4.1511	-301.627	-329.3849	193	16	2	15740	6	73	77
D-F	0.0	-18.8418	-4.075	-22.9169	14	0	0	495	1	23	17
D-G	0.0	12.8386	-5.0417	7.797	18	0	0	581	0	12	14
D-H	0.0	13.5616	-37.9523	-24.3907	44	3	0	1818	1	23	24
E-F	-54.3381	-53.4762	-310.651	-418.4654	215	26	2	16717	8	69	80
E-G	0.0	0.0	-0.0012	-0.0012	2	0	0	3	0	3	4
E-H	-18.3321	3.9244	-60.0428	-74.4505	44	14	1	3455	0	11	9
F-G	0.0	8.8584	-74.7365	-65.8781	47	13	2	3688	0	13	8
F-H	0.0	17.8414	-24.612	-6.7706	26	9	0	1643	0	11	10
G-H	-28.415	-28.6448	-294.571	-351.6308	187	20	2	15869	8	69	77

Interface residues

• A-B: ALA158A, ALA158B, ALA237A, ALA237B, ALA247B, ALA402A, ALA94A, ALA94B, ALA98A, ALA98B, ARG148A, ARG148B, ARG180A, ARG180B, ARG181A, ARG181B, ARG217A, ARG240A, ARG240B, ARG346A, ARG346B, ARG382B, ARG95A, ARG95B, ASN105A, ASN105B, ASN154A, ASN171A, ASN171B, ASN184A, ASN184B, ASN185A, ASN185B, ASN186A, ASN186B, ASN269A, ASN316B, ASP203A, ASP203B, ASP207A, ASP207B, ASP208A, ASP208B, ASP218A, ASP311A, ASP311B, ASP438B, CYS243A, CYS243B, GLN100B, GLN209A, GLN209B, GLN358A, GLN358B, GLU107A, GLU107B, GLU149A, GLU149B, GLU161A, GLU173A, GLU173B, GLU188A, GLU188B, GLU233A, GLU233B, GLU239A, GLU239B, GLU305A, GLU305B, GLU308A, GLU308B, GLU351A, GLY151A, GLY151B, GLY227A, GLY227B, GLY306A, GLY306B, GLY307A, GLY307B, GLY315B, HIS430B, ILE157A, ILE157B, ILE160A, ILE160B, ILE221A, ILE221B, LEU174B, LEU183A, LEU183B, LEU204A, LEU204B, LEU226A, LEU226B, LEU236A, LEU236B, LEU268A, LEU303A, LEU303B, LEU391A, LEU396B, LEU96A, LEU96B, LEU99A, LEU99B, LYS153A, LYS153B, LYS179A, LYS179B, LYS197A, LYS197B, LYS224A, LYS224B, LYS235A, LYS235B, LYS241A, LYS241B, LYS244A, LYS244B, LYS245A, LYS245B, LYS253A, LYS253B, LYS437A, LYS437B, MET222A, MET222B, MET304A, MET304B, PHE147A, PHE199A, PHE199B, PHE201A, PHE201B, PHE202A, PHE202B, PHE238A, PHE238B, PHE310A, PHE310B, PRO152A, PRO152B, PRO182A, PRO182B, PRO388A, PRO92A, PRO92B, SER155A, SER155B, SER187A, SER187B, SER223A, SER223B, SER252A, SER357B, SER435B, THR172B, THR205A, THR205B, THR225A, THR225B, THR242A, THR242B, THR378B, TRP93A, TRP97A, TRP97B, TYR156A, TYR156B, TYR159A, TYR159B, TYR212A, TYR212B, TYR220A, TYR220B, TYR404A, TYR404B, VAL150A, VAL150B, VAL170A, VAL170B, VAL175A, VAL175B, VAL198B, VAL200A, VAL200B, VAL206A, VAL206B, VAL246B, VAL314A, VAL314B, VAL395A, VAL395B, VAL397A, VAL397B
• A-C: LYS119A, LYS119C, LYS241A, LYS241C
• A-D: ALA104A, ALA98A, ARG132A, ARG137D, ARG195D, ARG95A, ASN105A, ASN166D, ASN196D, ASP101A, ASP126A, ASP134D, ASP162D, GLN100A, GLU107A, GLU127A, GLU173D, GLY102A, GLY165D, GLY167D, GLY176D, LEU106A, LEU129A, LEU130A, LEU174D, LEU191D, LEU193D, LEU96A, LYS131A, LYS135D, LYS177D, PHE103A, PHE169D, PRO128A, SER140D, SER164D, SER192D, SER194D, THR133A, THR138D, THR168D, THR172D, TRP97A, TYR123A, VAL175D
• A-E: ALA322E, ALA402A, ALA407A, ALA453E, ALA459E, ALA480A, ARG318E, ARG406A, ARG482A, ARG493E, ASN281A, ASN341A, ASN405A, ASP361E, ASP409A, ASP461E, ASP488E, ASP490E, ASP497E, CYS324E, CYS362E, GLN336A, GLN358E, GLU275A, GLU321E, GLU340A, GLU359E, GLU360E, GLU450E, GLU454E, GLU457E, GLU478A, GLU479A, GLY342A, GLY403A, HIS282A, HIS339A, HIS483E, ILE276A, ILE343A, ILE344A, ILE448E, LEU277A, LEU280A, LEU319E, LEU338A, LEU421E, LEU460E, LEU481A, LEU498E, LEU499A, LYS279A, LYS320E, LYS325E, LYS458E, LYS472A, LYS494E, MET491E, PHE447E, PHE475A, PRO283A, PRO449E, PRO471A, PRO484E, SER456E, THR272A, THR323E, THR476A, THR477A, TRP452E, TRP485E, TYR337A, TYR404A, VAL408A, VAL451E, VAL455E
• B-C: ALA104C, ALA98C, ARG132C, ARG137B, ARG195B, ARG95C, ASN105C, ASN166B, ASN196B, ASP101C, ASP126C, ASP134B, ASP162B, CYS108C, CYS124C, GLN100C, GLU107C, GLU122C, GLU127C, GLU173B, GLY102C, GLY165B, GLY167B, GLY176B, LEU106C, LEU129C, LEU130C, LEU174B, LEU191B, LEU193B, LEU96C, LYS119C, LYS131C, LYS135B, LYS177B, PHE103C, PHE169B, PRO128C, SER140B, SER164B, SER192B, SER194B, THR133C, THR138B, THR168B, THR172B, TYR113C, TYR123C, TYR139B, VAL109C, VAL175B
• B-D: ARG132B, ARG132D, ARG195D, ASN196D, ASP101B, ASP101D, ASP134B, GLN100D, GLU127D, GLY102B, GLY102D, LEU129B, LEU129D, LEU130B, LEU130D, LEU99B, LEU99D, LYS131B, LYS135D, PRO128B, PRO128D, THR133B, THR133D
• B-E: ARG431B, ASN316E, ASP311E, GLY315E, LYS317E, THR432B, VAL314E
• B-F: ARG431B, ASN154F
• C-D: ALA158C, ALA158D, ALA237C, ALA237D, ALA247C, ALA402C, ALA402D, ALA94C, ALA94D, ALA98C, ALA98D, ARG180C, ARG180D, ARG181C, ARG181D, ARG217D, ARG240C, ARG240D, ARG346C, ARG346D, ARG382D, ARG95C, ARG95D, ASN105C, ASN105D, ASN154D, ASN171C, ASN171D, ASN184C, ASN184D, ASN185C, ASN185D, ASN186C, ASN186D, ASN269C, ASN316C, ASN316D, ASP203C, ASP203D, ASP207C, ASP207D, ASP208C, ASP208D, ASP218D, ASP311C, ASP311D, CYS243C, CYS243D, GLN209C, GLN209D, GLN358C, GLN358D, GLU107C, GLU149C, GLU149D, GLU161C, GLU173C, GLU173D, GLU188C, GLU188D, GLU233C, GLU233D, GLU239C, GLU239D, GLU305C, GLU305D, GLU308C, GLU308D, GLU377D, GLU429C, GLY151C, GLY151D, GLY227D, GLY306C, GLY306D, GLY307C, GLY307D, GLY315C, GLY315D, HIS430D, ILE157C, ILE157D, ILE160C, ILE160D, ILE221C, ILE221D, LEU174C, LEU183C, LEU183D, LEU204C, LEU204D, LEU226C, LEU226D, LEU236C, LEU236D, LEU303C, LEU303D, LEU355C, LEU380D, LEU391C, LEU391D, LEU96C, LEU99C, LEU99D, LYS153C, LYS153D, LYS179C, LYS179D, LYS197C, LYS197D, LYS224C, LYS224D, LYS235C, LYS235D, LYS241C, LYS241D, LYS244C, LYS244D, LYS245C, LYS245D, LYS253C, LYS253D, LYS437C, LYS437D, MET222C, MET222D, MET304C, MET304D, PHE147C, PHE147D, PHE199D, PHE201C, PHE201D, PHE202C, PHE202D, PHE238C, PHE238D, PHE310C, PHE310D, PRO152C, PRO152D, PRO182C, PRO182D, PRO388C, PRO92C, PRO92D, SER155C, SER155D, SER187C, SER187D, SER223C, SER223D, SER252C, SER252D, SER356C, SER357C, SER357D, SER435D, THR205C, THR205D, THR225C, THR225D, THR242C, THR242D, THR378D, TRP93C, TRP97C, TRP97D, TYR156C, TYR156D, TYR159C, TYR159D, TYR212D, TYR220C, TYR220D, TYR404C, TYR404D, VAL150C, VAL150D, VAL170C, VAL170D, VAL175C, VAL175D, VAL200C, VAL200D, VAL206C, VAL206D, VAL246C, VAL314C, VAL314D, VAL395D, VAL397C, VAL397D
• D-F: ALA322D, ARG132F, ARG137F, ASP134F, ASP361D, ASP490D, GLU321D, GLU359D, GLU360D, GLU454D, LYS131F, LYS320D, LYS494D, THR323D
• D-G: ARG195G, ARG493D, ASN196G, ASP101G, ASP134G, ASP490D, ASP497D, GLN100G, GLN496D, GLU188G, GLU489D, LEU99G, LYS135G, LYS197G, LYS492D, LYS494D, SER500D, VAL198G
• D-H: ALA104H, ALA322D, ALA453D, ALA459D, ALA98H, ARG117H, ARG132H, ARG318D, ARG493D, ARG95H, ASN105H, ASP118H, ASP126H, ASP488D, ASP490D, CYS121H, CYS124H, GLN487D, GLU107H, GLU122H, GLU127H, GLU321D, GLU454D, GLU457D, GLU489D, LEU106H, LEU129H, LEU460D, LYS119H, LYS131H, LYS325D, LYS458D, LYS464D, PHE125H, PHE447D, PRO128H, SER120H, SER456D, TRP452D, TRP485D, TRP97H, TYR123H, VAL451D, VAL455D
• E-F: ALA158E, ALA158F, ALA237E, ALA237F, ALA247E, ALA247F, ALA402E, ALA402F, ALA94F, ALA98E, ALA98F, ARG180E, ARG180F, ARG181E, ARG181F, ARG217E, ARG217F, ARG240E, ARG240F, ARG346E, ARG346F, ARG382F, ARG431E, ARG431F, ARG95E, ARG95F, ASN105E, ASN105F, ASN154E, ASN154F, ASN171E, ASN171F, ASN184E, ASN184F, ASN185E, ASN185F, ASN186E, ASN186F, ASN269E, ASN269F, ASN316E, ASP203E, ASP203F, ASP207E, ASP207F, ASP208E, ASP208F, ASP218F, ASP311E, ASP311F, ASP438E, CYS243E, CYS243F, GLN209E, GLN209F, GLN358E, GLN358F, GLU107F, GLU149E, GLU149F, GLU161E, GLU173E, GLU173F, GLU188E, GLU188F, GLU233E, GLU233F, GLU239E, GLU239F, GLU305E, GLU305F, GLU308E, GLU308F, GLU351E, GLU377F, GLU429E, GLU429F, GLY151E, GLY151F, GLY227F, GLY306E, GLY306F, GLY307E, GLY307F, GLY315E, GLY315F, GLY376F, GLY403E, GLY403F, HIS371F, HIS430E, HIS430F, ILE157E, ILE157F, ILE160E, ILE221E, ILE221F, LEU174E, LEU183E, LEU183F, LEU204E, LEU204F, LEU226E, LEU226F, LEU236E, LEU236F, LEU268F, LEU303E, LEU303F, LEU355E, LEU380F, LEU391E, LEU391F, LEU396E, LEU396F, LEU436E, LEU96F, LEU99E, LEU99F, LYS153E, LYS153F, LYS179E, LYS179F, LYS197E, LYS197F, LYS224E, LYS224F, LYS235F, LYS241E, LYS241F, LYS244E, LYS245E, LYS245F, LYS253E, LYS253F, LYS373F, LYS437E, LYS437F, MET222E, MET222F, MET304E, MET304F, MET381F, PHE147E, PHE147F, PHE199E, PHE201E, PHE201F, PHE202E, PHE202F, PHE238E, PHE238F, PHE310E, PHE310F, PRO152E, PRO152F, PRO182E, PRO182F, PRO388E, PRO92F, SER155E, SER155F, SER187E, SER187F, SER223E, SER223F, SER252E, SER252F, SER356E, SER357E, SER357F, SER372F, SER379F, SER428E, SER435E, THR205E, THR205F, THR225E, THR225F, THR242E, THR242F, THR378F, THR389E, THR432E, TRP93E, TRP97E, TRP97F, TYR156E, TYR156F, TYR159E, TYR159F, TYR212E, TYR212F, TYR220F, TYR404E, TYR404F, VAL150E, VAL150F, VAL170E, VAL170F, VAL175E, VAL175F, VAL198E, VAL200E, VAL200F, VAL206E, VAL206F, VAL246E, VAL270E, VAL270F, VAL314E, VAL314F, VAL395F, VAL397E, VAL397F
• E-G: LYS119E, LYS241G
• E-H: ALA104E, ALA98E, ARG132E, ARG195H, ARG95E, ASN105E, ASN166H, ASN196H, ASP101E, ASP126E, ASP134H, ASP162H, GLN100E, GLU107E, GLU127E, GLU173H, GLY102E, GLY165H, GLY167H, GLY176H, LEU106E, LEU129E, LEU130E, LEU174H, LEU191H, LEU193H, LEU96E, LYS131E, LYS135H, LYS177H, PHE103E, PHE169H, PRO128E, SER140H, SER164H, SER192H, SER194H, THR133E, THR138H, THR168H, THR172H, TRP97E, TYR123E, VAL175H
• F-G: ALA104G, ALA98G, ARG132G, ARG137F, ARG195F, ARG95G, ASN105G, ASN166F, ASN196F, ASP101G, ASP126G, ASP134F, ASP162F, CYS108G, CYS124G, GLN100G, GLU107G, GLU127G, GLY102G, GLY165F, GLY167F, GLY176F, LEU106G, LEU129G, LEU130G, LEU174F, LEU191F, LEU193F, LEU96G, LYS119G, LYS131G, LYS135F, LYS177F, PHE103G, PHE169F, PRO128G, SER140F, SER164F, SER192F, SER194F, THR133G, THR138F, THR168F, THR172F, TYR123G, VAL109G, VAL175F
• F-H: ARG132F, ARG132H, ARG195H, ASN196H, ASP101F, ASP101H, ASP134F, ASP134H, GLN100F, GLN100H, GLU127H, GLY102F, GLY102H, LEU129F, LEU129H, LEU130F, LEU130H, LEU99F, LEU99H, LYS131H, LYS135F, LYS135H, PRO128F, PRO128H, THR133F, THR133H
• G-H: ALA158G, ALA158H, ALA237G, ALA237H, ALA247G, ALA247H, ALA402G, ALA94G, ALA98G, ALA98H, ARG148G, ARG180G, ARG180H, ARG181G, ARG181H, ARG217G, ARG240G, ARG240H, ARG346G, ARG346H, ARG382H, ARG431H, ARG95G, ARG95H, ASN105G, ASN105H, ASN154G, ASN154H, ASN171G, ASN171H, ASN184G, ASN184H, ASN185G, ASN185H, ASN186G, ASN186H, ASN269G, ASP203G, ASP203H, ASP207G, ASP207H, ASP208G, ASP208H, ASP218G, ASP311G, ASP311H, CYS243G, CYS243H, GLN209G, GLN209H, GLN358G, GLN358H, GLU107G, GLU149G, GLU149H, GLU161H, GLU173G, GLU173H, GLU188G, GLU188H, GLU233G, GLU233H, GLU239G, GLU239H, GLU305G, GLU305H, GLU308G, GLU308H, GLU351G, GLU351H, GLU429G, GLU429H, GLY151G, GLY151H, GLY178H, GLY227G, GLY227H, GLY306G, GLY306H, GLY307G, GLY307H, GLY315H, HIS430H, ILE157G, ILE157H, ILE160H, ILE221G, ILE221H, LEU174H, LEU183G, LEU183H, LEU204G, LEU204H, LEU226G, LEU226H, LEU236G, LEU236H, LEU303G, LEU303H, LEU355H, LEU380H, LEU391G, LEU99G, LEU99H, LYS153G, LYS153H, LYS179G, LYS179H, LYS197G, LYS197H, LYS224G, LYS224H, LYS241G, LYS241H, LYS244G, LYS244H, LYS245G, LYS245H, LYS253G, LYS253H, LYS437G, LYS437H, MET222G, MET222H, MET304G, MET304H, PHE147G, PHE147H, PHE199H, PHE201G, PHE201H, PHE202G, PHE202H, PHE238G, PHE238H, PHE310G, PHE310H, PRO152G, PRO152H, PRO182G, PRO182H, PRO388G, PRO92G, SER155G, SER155H, SER187G, SER187H, SER223G, SER223H, SER252G, SER356H, SER357G, SER357H, THR205G, THR205H, THR225G, THR225H, THR242G, THR242H, THR378H, TRP93G, TRP97G, TRP97H, TYR156G, TYR156H, TYR159G, TYR159H, TYR212G, TYR212H, TYR220G, TYR404G, TYR404H, VAL150G, VAL150H, VAL170G, VAL170H, VAL175H, VAL200G, VAL200H, VAL206G, VAL206H, VAL246H, VAL270G, VAL314G, VAL314H, VAL397G, VAL397H