3R2B

mk2 kinase bound to compound 5b

• Total interactions analyzed: 66
• Total true interactions: 23
• Strongest Interaction:
  • Chains: A-J
  • Int. Res.: 51
  • Norm. En. per Res.: -3.715
• Hub Node: A(6)

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	0.0	0.0	-6.6428	-6.6428	23	0	0	696	0	0	6
A-C	-24.9796	-41.9063	-190.327	-257.2129	83	5	4	8451	5	21	19
A-D	-11.9808	-3.7333	-187.519	-203.2331	86	12	4	8802	4	24	19
A-E	-13.6211	-30.2819	-59.8598	-103.7629	61	1	1	2863	2	20	17
A-F	0.0	-8.2041	-78.5199	-86.724	54	8	0	3957	0	17	21
A-J	-49.9685	-2.27	-137.226	-189.4644	51	7	4	5969	0	17	22
B-D	-32.3953	-6.3799	-131.794	-170.5692	50	9	5	5823	2	19	23
B-F	0.0	0.0	-25.2809	-25.2809	27	2	0	1091	0	7	8
B-L	-10.597	-39.2245	-181.666	-231.4875	82	3	4	8538	4	23	19
C-D	-13.2143	-39.4663	-189.064	-241.7446	85	3	3	8652	5	23	20
C-E	0.0	0.0	-1.6162	-1.6162	8	0	0	124	0	0	3
C-G	-6.7069	-24.8353	-70.2039	-101.7461	62	1	1	3707	1	22	21
C-I	0.0	0.0	-0.007	-0.007	2	0	0	3	0	2	1
C-J	0.0	0.0	-2.8203	-2.8203	16	0	0	366	0	0	5
C-K	-41.4587	-7.7418	-145.795	-194.9955	54	12	4	6292	2	19	23
D-F	0.0	0.0	-1.5614	-1.5614	8	0	0	250	0	0	1
D-K	0.0	0.0	-5.0594	-5.0594	18	0	0	615	0	0	5
E-G	-10.2864	-34.8072	-195.904	-240.9977	85	3	4	8800	4	23	19
E-H	-6.2979	21.8531	-30.1763	-14.6211	28	4	0	1263	0	12	11
E-I	0.0	4.1103	-6.166	-2.0557	21	0	0	735	0	0	6
E-J	0.0	0.0	-0.1715	-0.1715	5	0	0	27	0	3	2
G-I	-18.7521	-4.746	-116.18	-139.6781	48	5	4	5396	1	18	22
I-J	-2.7123	19.5366	-79.9158	-63.0914	61	3	0	4295	0	35	30

Interface residues

• A-B: ALA129A, ALA129B, ARG131A, ARG131B, ARG278A, ARG278B, ARG280A, ARG280B, GLN96A, GLN96B, GLY130A, GLY130B, GLY274A, GLY274B, LYS276A, LYS276B, MET275A, SER265A, SER265B, THR277A, THR277B, TYR128A, TYR128B
• A-C: ALA231A, ARG185C, ARG278C, ARG280C, ARG303C, ARG313A, ARG313C, ASN181A, ASN304A, ASN321A, ASP186C, ASP241C, ASP245C, CYS244C, GLN175A, GLN283C, GLN312A, GLN312C, GLU190C, GLU233A, GLU285C, GLU309A, GLU309C, GLU318A, GLY282C, HIS178A, ILE174A, ILE180A, ILE252C, ILE255C, ILE279C, ILE316A, LEU177A, LEU235A, LEU305C, LEU306C, LYS188C, LYS242A, LYS242C, LYS276C, LYS307A, LYS307C, MET246C, MET275C, MET281C, MET314A, MET320A, MET326A, PHE147C, PHE210C, PHE263C, PRO189C, PRO227A, PRO232A, PRO261C, PRO262C, PRO310A, PRO310C, SER179A, SER243A, SER243C, SER248C, SER265C, THR214A, THR215A, THR277C, THR308C, THR311A, THR311C, THR315A, THR317A, TRP247C, TYR176A, TYR228A, TYR229A, TYR240A, TYR240C, TYR264C, TYR284C, VAL187C, VAL230A, VAL234A, VAL251C
• A-D: ALA231D, ARG185A, ARG278A, ARG280A, ARG303A, ARG313A, ARG313D, ASN181D, ASN191A, ASN304A, ASN304D, ASN321D, ASP186A, ASP241A, ASP245A, CYS244A, GLN175D, GLN283A, GLN312A, GLN312D, GLU190A, GLU233D, GLU285A, GLU309A, GLU309D, GLU318D, GLY171D, GLY282A, HIS178D, ILE174D, ILE180D, ILE252A, ILE255A, ILE279A, ILE316D, ILE74A, LEU177D, LEU235D, LEU305A, LEU306A, LYS188A, LYS242D, LYS276A, LYS307A, LYS307D, MET246A, MET275A, MET281A, MET314D, MET320D, MET326D, PHE147A, PHE210A, PHE263A, PRO189A, PRO227D, PRO232D, PRO261A, PRO262A, PRO310A, PRO310D, SER179D, SER243A, SER243D, SER248A, SER265A, THR214D, THR215D, THR277A, THR308A, THR311A, THR311D, THR315D, THR317D, TRP247A, TYR176D, TYR228D, TYR229D, TYR240A, TYR240D, TYR264A, TYR284A, VAL187A, VAL230D, VAL234D, VAL251A
• A-E: 6109CB6.4091, 7109CB5.9335, ALA157E, ALA201A, ARG119A, ARG161A, ARG161E, ARG198A, ARG340E, ASN200A, ASN288E, ASN321A, ASP345E, CYS114A, GLN113A, GLN175A, GLN327A, GLN333E, GLU160E, GLU162E, GLU165A, GLU172A, GLU290E, GLU293E, GLU344E, HIS116A, HIS337E, HIS47A, HIS47A5, ILE202A, ILE325A, LEU336E, LYS168A, LYS204A, LYS299E, LYS330A, LYS343E, LYS49A, MET320A, MET326A, PHE158E, PRO115A, PRO199A, PRO289E, PRO323A, PRO332E, PRO335E, SER164A, SER169A, SER292E, SER295E, SER328A, SER339E, THR159E, THR329A, THR334E, TRP291E, TRP324A, VAL294E, VAL331A, VAL48A
• A-F: ALA157F, ALA163F, ARG149F, ARG161F, ARG198F, ARG340A, ARG340F, ASN200F, ASN288A, ASP152F, ASP345A, CYS258A, GLN333F, GLU160F, GLU162F, GLU165F, GLU285A, GLU290A, GLU293A, GLU344A, GLY259A, HIS337A, ILE150F, ILE166F, LEU336A, LEU342A, LYS197F, LYS299A, PHE158F, PHE286A, PRO199F, PRO261A, PRO287A, PRO289A, PRO332F, PRO335A, PRO335F, SER164F, SER196F, SER265A, SER292A, SER328F, THR159F, THR329F, THR334A, THR334F, THR338A, TRP291A, TYR194F, TYR260A, TYR264A, VAL294A, VAL331F, VAL341A
• A-J: ALA111A, ALA129J, ALA58J, ARG110A, ARG131J, ASN126J, ASN181A, ASN57J, ASP61J, ASP97J, CYS133J, GLN113A, GLN53A, GLU106A, GLU125J, GLU213A, GLY130J, GLY51A, HIS108A, HIS178A, HIS47A, ILE120A, ILE180A, ILE182A, ILE54A, ILE59J, ILE60J, LEU107A, LEU127J, LEU135J, LEU177A, LEU52A, LEU92J, LYS132J, LYS49A, LYS55J, LYS56A, LYS56J, LYS64J, SER112A, SER179A, SER50A, THR215A, THR66J, TRP109A, TYR124J, TYR128J, TYR176A, TYR63J, VAL48A, VAL65J
• B-D: ALA111D, ALA129B, ALA58B, ARG110D, ARG131B, ASN126B, ASN181D, ASN57B, ASP61B, ASP62B, ASP97B, CYS133B, GLN113D, GLN53D, GLU106D, GLU125B, GLU213D, GLY130B, GLY51D, HIS108D, HIS47D, ILE180D, ILE182D, ILE54D, ILE59B, ILE60B, LEU107D, LEU127B, LEU135B, LEU52D, LEU92B, LYS132B, LYS49D, LYS55B, LYS56B, LYS56D, LYS64B, MET94B, SER112D, SER179D, SER50D, THR215D, THR66B, TRP109D, TYR124B, TYR128B, TYR176D, TYR63B, VAL48D, VAL65B
• B-F: ARG85F, ASN83F, ASP122F, ASP142B, CYS140B, GLN53F, GLN68B, GLN80B, GLN87B, GLN87F, GLU88F, ILE81B, LEU70B, LYS197B, LYS55F, LYS64B, LYS84B, LYS84F, LYS89B, PHE82B, SER50F, SER67B, THR66B, THR86F, TRP109F, VAL121F, VAL69B
• B-L: ALA231B, ARG185L, ARG278L, ARG280L, ARG303L, ARG313B, ARG313L, ASN181B, ASN191L, ASN304B, ASN321B, ASP186L, ASP241L, ASP245L, CYS244L, GLN175B, GLN283L, GLN312B, GLN312L, GLU190L, GLU233B, GLU285L, GLU309B, GLU309L, GLU318B, GLY282L, HIS178B, ILE174B, ILE180B, ILE252L, ILE255L, ILE279L, ILE316B, LEU177B, LEU235B, LEU305L, LEU306L, LYS188L, LYS242B, LYS276L, LYS307L, MET246L, MET275L, MET281L, MET314B, MET320B, MET326B, PHE147L, PHE210L, PHE263L, PRO189L, PRO227B, PRO232B, PRO261L, PRO262L, PRO310B, PRO310L, SER179B, SER243B, SER243L, SER248L, SER265L, THR214B, THR215B, THR277L, THR308L, THR311B, THR311L, THR315B, THR317B, TRP247L, TYR176B, TYR228B, TYR229B, TYR240B, TYR240L, TYR264L, TYR284L, VAL187L, VAL230B, VAL234B, VAL251L
• C-D: ALA231C, ARG185D, ARG278D, ARG280D, ARG303D, ARG313C, ARG313D, ASN181C, ASN191D, ASN304C, ASN304D, ASN321C, ASP186D, ASP241D, ASP245D, CYS244D, GLN175C, GLN283D, GLN312C, GLN312D, GLU190D, GLU233C, GLU285D, GLU309C, GLU309D, GLU318C, GLY282D, HIS178C, ILE174C, ILE180C, ILE252D, ILE255D, ILE279D, ILE316C, LEU177C, LEU235C, LEU305D, LEU306D, LYS188D, LYS242C, LYS242D, LYS276D, LYS307C, LYS307D, MET246D, MET275D, MET281D, MET314C, MET320C, MET326C, PHE210D, PHE263D, PHE286D, PRO189D, PRO227C, PRO232C, PRO261D, PRO262D, PRO310C, PRO310D, SER179C, SER243C, SER243D, SER248D, SER265D, THR214C, THR215C, THR277D, THR308D, THR311C, THR311D, THR315C, THR317C, TRP247D, TYR176C, TYR228C, TYR229C, TYR240C, TYR240D, TYR264D, TYR284D, VAL187D, VAL230C, VAL234C, VAL251D
• C-E: ASN288C, ASN288E, GLU285C, GLU285E, PRO287C, PRO287E, PRO289C, PRO289E
• C-G: ALA157C, ALA201G, ARG119G, ARG161C, ARG161G, ARG198G, ARG340C, ASN200G, ASN288C, ASN321G, ASP345C, CYS114G, GLN113G, GLN175G, GLN327G, GLN333C, GLU160C, GLU162C, GLU165G, GLU172G, GLU290C, GLU293C, GLU344C, HIS116G, HIS337C, HIS47G, ILE202G, ILE325G, LEU203G, LEU336C, LYS168G, LYS204G, LYS299C, LYS330G, LYS343C, LYS49G, MET320G, MET326G, PHE158C, PRO115G, PRO199G, PRO289C, PRO323G, PRO332C, PRO335C, SER112G, SER164G, SER169G, SER292C, SER295C, SER328G, SER339C, THR159C, THR195G, THR329G, THR334C, TRP291C, TRP324G, TYR176G, VAL294C, VAL331G, VAL48G
• C-I: ASP345C, ILE60I
• C-J: ALA129C, ALA129J, ARG131C, ARG131J, ARG280C, ARG280J, GLN96C, GLN96J, GLY274C, GLY274J, LYS276C, LYS276J, THR277C, THR277J, TYR128C, TYR128J
• C-K: ALA111C, ALA129K, ALA58K, ARG110C, ARG131K, ASN126K, ASN181C, ASN57K, ASP61K, ASP62K, ASP97K, CYS133K, GLN113C, GLN53C, GLU106C, GLU125K, GLU213C, GLY130K, GLY51C, HIS108C, HIS178C, HIS47C, ILE180C, ILE182C, ILE54C, ILE54K, ILE59K, ILE60K, LEU107C, LEU127K, LEU135K, LEU177C, LEU52C, LEU92K, LYS132K, LYS49C, LYS55K, LYS56C, LYS56K, LYS64K, SER112C, SER179C, SER50C, SER67K, THR214C, THR215C, THR66K, TRP109C, TYR124K, TYR128K, TYR176C, TYR63K, VAL48C, VAL65K
• D-F: GLN327D, GLN327F, LYS330D, LYS330F, MET326D, MET326F, THR329D, THR329F
• D-K: ALA129D, ALA129K, ARG131D, ARG131K, ARG280D, ARG280K, GLN96D, GLN96K, GLY130D, GLY130K, GLY274D, GLY274K, LYS276D, LYS276K, THR277D, THR277K, TYR128D, TYR128K
• E-G: ALA231G, ARG185E, ARG278E, ARG280E, ARG303E, ARG313E, ARG313G, ASN181G, ASN191E, ASN304G, ASN321G, ASP186E, ASP241E, ASP245E, CYS244E, GLN175G, GLN283E, GLN312E, GLN312G, GLU190E, GLU233G, GLU285E, GLU309E, GLU309G, GLU318G, GLY282E, HIS178G, ILE174G, ILE180G, ILE252E, ILE255E, ILE279E, ILE316G, ILE74E, LEU177G, LEU235G, LEU249E, LEU305E, LEU306E, LYS188E, LYS242E, LYS242G, LYS276E, LYS307E, LYS307G, MET246E, MET275E, MET281E, MET314G, MET320G, PHE147E, PHE210E, PHE263E, PRO189E, PRO227G, PRO232G, PRO261E, PRO262E, PRO310E, PRO310G, SER179G, SER243E, SER243G, SER248E, SER265E, THR214G, THR215G, THR277E, THR308E, THR311E, THR311G, THR315G, THR317G, TRP247E, TYR176G, TYR228G, TYR229G, TYR240E, TYR240G, TYR264E, TYR284E, VAL187E, VAL230G, VAL234G, VAL251E
• E-H: ALA201E, ARG119E, ARG198E, ARG85E, ARG85H, ASN200E, ASN83H, ASP142E, ASP61H, ASP62H, CYS140E, GLN87E, GLN87H, GLU139E, GLU88E, ILE202E, ILE60H, LYS64H, LYS84H, PHE90E, PRO199E, SER196E, SER67H, THR195E, THR66H, THR86E, THR86H, VAL65H
• E-I: ALA129E, ALA129I, ARG131E, ARG131I, ARG278I, ARG280E, ARG280I, GLN96E, GLN96I, GLY130E, GLY130I, GLY274E, GLY274I, LYS276E, LYS276I, MET275I, SER265I, THR277E, THR277I, TYR128E, TYR128I
• E-J: ASP345E, ILE60J, LYS343E, LYS64J, VAL65J
• G-I: ALA111G, ALA129I, ALA58I, ARG102G, ARG110G, ARG131I, ASN126I, ASN181G, ASN57I, ASP61I, CYS133I, GLN113G, GLN53G, GLU106G, GLU125I, GLU213G, GLY130I, GLY51G, HIS178G, HIS47G, ILE180G, ILE182G, ILE54G, ILE59I, ILE60I, LEU107G, LEU127I, LEU135I, LEU52G, LEU92I, LYS132I, LYS49G, LYS55I, LYS56G, LYS56I, SER112G, SER179G, SER50G, THR214G, THR215G, THR66I, TRP109G, TYR124I, TYR128I, TYR176G, TYR63I, VAL48G, VAL65I
• I-J: ALA157I, ALA157J, ALA201I, ALA201J, ARG149I, ARG149J, ARG198I, ARG198J, ARG340I, ARG340J, ARG85I, ASN200I, ASN200J, ASP142I, ASP142J, ASP152I, ASP152J, ASP345I, ASP345J, GLN151I, GLN151J, GLN68I, GLN68J, GLN87I, GLN87J, GLU145I, GLU145J, GLU162J, GLU88I, GLU88J, GLY143I, GLY143J, GLY144I, GLY144J, ILE150I, ILE150J, LYS197I, LYS197J, LYS343I, LYS343J, LYS89J, PHE158I, PHE158J, PRO199I, PRO199J, SER148I, SER148J, SER196I, SER196J, SER339I, SER339J, SER67I, SER67J, THR195I, THR195J, THR86I, THR86J, TYR194I, TYR194J, VAL69I, VAL69J