3QHR

structure of a pcdk2/cyclina transition-state mimic

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: D-M
  • Int. Res.: 57
  • Norm. En. per Res.: -5.5389
• Hub Node: A(5)

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	-114.3619	-91.2423	-411.143	-616.7472	154	37	12	17620	6	68	42
A-C	0.0	21.5521	-1.401	20.1511	14	0	0	109	0	8	7
A-D	-13.1329	-8.1599	-103.198	-124.4908	57	3	1	4852	1	16	20
A-K	-2.8877	-7.3055	-127.063	-137.2562	47	3	0	4893	0	20	16
A-L	0.0	0.0	-0.0147	-0.0147	4	0	0	8	0	1	0
B-C	-13.2665	-10.1094	-107.179	-130.5549	55	5	1	5076	1	17	20
B-K	-6.5141	0.0	-36.8717	-43.3858	19	4	0	1338	0	8	3
B-L	-35.0079	-57.6267	-196.263	-288.8976	56	16	4	7667	3	33	9
C-D	-121.0412	-92.4026	-368.636	-582.0798	153	41	11	16694	5	71	41
C-J	-8.792	-3.1084	-124.773	-136.6734	45	5	0	5033	0	19	15
C-M	0.0	0.0	-0.0897	-0.0897	5	0	0	38	0	1	0
D-J	-6.9588	0.0	-35.9072	-42.866	19	6	0	1388	0	8	3
D-M	-40.3068	-53.865	-221.547	-315.7188	57	40	4	8407	3	35	9
J-M	-2.9957	1.8591	3.9242	2.7875	7	12	0	557	0	0	3
K-L	0.0	1.8996	3.559	5.4585	6	17	0	656	0	0	3

Interface residues

• A-B: ALA116A, ALA149A, ALA151A, ALA183A, ALA264B, ALA276B, ALA277A, ALA279A, ALA280A, ALA303B, ALA307B, ALA308B, ALA48A, ARG122A, ARG126A, ARG150A, ARG157A, ARG241B, ARG274A, ARG293B, ARG50A, ASN173B, ASN229B, ASN272A, ASN312B, ASN59A, ASN74A, ASP177B, ASP181B, ASP270A, ASP305B, CYS118A, CYS177A, CYS193B, GLN179B, GLN228B, GLN313B, GLN317B, GLN379B, GLU162A, GLU172A, GLU174B, GLU180B, GLU188B, GLU230B, GLU268B, GLU269B, GLU274B, GLU277B, GLU295B, GLU330B, GLU40A, GLU42A, GLU51A, GLU57A, GLU73A, GLY153A, GLY43A, HIS119A, HIS121A, HIS161A, HIS183B, HIS296B, HIS71A, ILE173A, ILE182B, ILE186A, ILE270B, ILE49A, ILE52A, ILE70A, LEU115A, LEU124A, LEU186B, LEU227B, LEU234B, LEU262B, LEU263B, LEU292B, LEU297B, LEU299B, LEU302B, LEU306B, LEU315B, LEU320B, LEU37A, LEU54A, LEU55A, LEU58A, LEU66A, LEU76A, LEU78A, LYS178A, LYS192B, LYS266B, LYS273A, LYS278A, LYS288B, LYS289B, LYS300B, LYS56A, LYS75A, MET189B, MET233A, PHE117A, PHE152A, PHE267B, PHE278B, PHE304B, PHE314B, PHE319B, PRO155A, PRO176B, PRO271A, PRO272B, PRO273B, PRO309B, PRO45A, SER120A, SER172B, SER181A, SER265B, SER276A, SER46A, SER53A, THR158A, THR182A, THR184B, THR231B, THR310B, THR316B, THR41A, THR47A, THR72A, TRP227A, TYR159A, TYR178B, TYR179A, TYR180A, TYR185B, TYR238B, TYR271B, TYR318B, VAL123A, VAL154A, VAL156A, VAL163A, VAL175B, VAL184A, VAL275B, VAL291B, VAL298B, VAL44A, VAL69A
• A-C: ASN3A, ASN3C, CB9.03671-8.02875, GLU2A, GLU2C, GLU73A, GLU73C, HIS0A, HIS0A9, HIS0C, HIS71A, HIS71C, THR72A, THR72C
• A-D: ALA259D, ARG202D, ARG22A, ARG250D, ARG293D, ASN23A, ASN3A, ASP205D, ASP68A, CB8.817023.20641, CB9.019597.96360, CB9.898214.56317, GLN203D, GLN290D, GLU138A, GLU28A, GLU295D, GLU2A, GLU81A, GLY-1A, GLY251D, GLY27A, HIS0A, HIS0A9, HIS296D, ILE70A, LEU243D, LEU249D, LEU253D, LEU255D, LEU25A, LEU292D, LEU297D, LEU67A, LYS24A, LYS252D, LYS289D, LYS300D, LYS65A, MET1A, MET246D, MET294D, PHE242D, PHE4A, PRO204D, SER245D, SER247D, THR26A, TYR286D, VAL248D, VAL256D, VAL291D, VAL298D, VAL29A, VAL301D, VAL30A, VAL69A
• A-K: ALA201A, ALA4K, ARG126A, ARG150A, ARG169A, ARG50A, ASN132A, ASP127A, ASP145A, ASP206A, GLN131A, GLN211A, GLU12A, GLU162A, GLY11A, GLY13A, GLY147A, GLY16A, GLY205A, HIS125A, HIS161A, ILE173A, LEU128A, LEU148A, LEU166A, LYS-1K, LYS129A, LYS2K, LYS3K, LYS5K, PHE203A, PRO-2K, PRO130A, PRO1K, PRO204A, SER207A, SER46A, THR0K, THR14A, THR165A, THR47A, TRP167A, TYR159A, TYR15A, TYR168A, VAL163A, VAL164A
• A-L: ARG157A, GLU42A, LYS-1L, PRO-2L
• B-C: ALA259B, ARG202B, ARG22C, ARG250B, ARG293B, ASN23C, ASN3C, ASN59C, ASP205B, ASP68C, GLN203B, GLN290B, GLU138C, GLU28C, GLU295B, GLU2C, GLY-1C, GLY251B, GLY27C, HIS0C, HIS296B, ILE70C, LEU243B, LEU249B, LEU253B, LEU255B, LEU25C, LEU292B, LEU297B, LEU67C, LYS24C, LYS252B, LYS289B, LYS300B, LYS65C, MET1C, MET246B, MET294B, PHE242B, PHE4C, PRO204B, SER245B, SER247B, SER287B, THR26C, TYR286B, VAL248B, VAL256B, VAL291B, VAL298B, VAL29C, VAL301B, VAL30C, VAL69C, VAL79C
• B-K: ALA4K, GLU268B, GLU269B, GLU274B, GLU277B, ILE270B, LEU227B, LEU7K, LYS226B, LYS266B, LYS3K, LYS5K, LYS6K, PHE267B, PRO272B, PRO273B, SER265B, TYR225B, TYR271B
• B-L: ALA212B, ALA276B, ALA4L, ARG211B, ARG250B, ASP216B, ASP283B, ASP284B, GLN228B, GLN254B, GLU220B, GLU223B, GLU224B, GLU269B, GLU274B, GLU277B, GLY222B, GLY251B, GLY257B, ILE213B, ILE270B, ILE281B, LEU214B, LEU218B, LEU227B, LEU253B, LEU255B, LEU7L, LYS-1L, LYS226B, LYS2L, LYS3L, LYS5L, LYS6L, MET210B, PHE278B, PRO-2L, PRO1L, PRO272B, PRO273B, SER265B, SER408B, THR0L, THR231B, THR258B, THR282B, THR285B, TRP217B, TYR225B, TYR271B, TYR280B, TYR286B, VAL215B, VAL221B, VAL275B, VAL279B
• C-D: ALA116C, ALA149C, ALA151C, ALA183C, ALA264D, ALA276D, ALA277C, ALA279C, ALA280C, ALA303D, ALA307D, ALA308D, ALA48C, ARG122C, ARG126C, ARG150C, ARG157C, ARG241D, ARG274C, ARG293D, ARG50C, ASN173D, ASN229D, ASN272C, ASN312D, ASN59C, ASN74C, ASP177D, ASP181D, ASP270C, ASP305D, CYS118C, CYS177C, CYS193D, GLN179D, GLN228D, GLN313D, GLN317D, GLN379D, GLU162C, GLU174D, GLU180D, GLU188D, GLU230D, GLU268D, GLU269D, GLU274D, GLU277D, GLU295D, GLU330D, GLU40C, GLU42C, GLU51C, GLU57C, GLU73C, GLY153C, GLY229C, GLY43C, HIS119C, HIS121C, HIS161C, HIS183D, HIS296D, HIS321D, HIS71C, ILE182D, ILE186C, ILE270D, ILE275C, ILE49C, ILE52C, ILE70C, LEU115C, LEU124C, LEU186D, LEU227D, LEU234D, LEU262D, LEU263D, LEU292D, LEU297D, LEU299D, LEU302D, LEU306D, LEU315D, LEU320D, LEU37C, LEU54C, LEU55C, LEU58C, LEU66C, LEU76C, LEU78C, LYS178C, LYS192D, LYS266D, LYS273C, LYS278C, LYS288D, LYS289D, LYS300D, LYS56C, LYS75C, MET189D, MET233C, PHE117C, PHE152C, PHE267D, PHE278D, PHE304D, PHE314D, PHE319D, PRO155C, PRO176D, PRO228C, PRO271C, PRO272D, PRO273D, PRO309D, PRO45C, SER120C, SER172D, SER181C, SER265D, SER276C, SER46C, SER53C, THR158C, THR182C, THR184D, THR231D, THR310D, THR316D, THR41C, THR47C, THR72C, TYR159C, TYR178D, TYR179C, TYR180C, TYR185D, TYR238D, TYR271D, TYR318D, VAL123C, VAL154C, VAL156C, VAL163C, VAL175D, VAL275D, VAL291D, VAL44C, VAL69C
• C-J: ALA201C, ALA4J, ARG126C, ARG150C, ARG169C, ARG36C, ARG50C, ASN132C, ASP127C, ASP145C, ASP206C, GLN131C, GLN211C, GLU12C, GLU162C, GLY11C, GLY13C, GLY147C, GLY205C, HIS161C, ILE173C, LEU148C, LEU166C, LYS-1J, LYS129C, LYS2J, LYS3J, LYS5J, LYS88C, PHE203C, PRO-2J, PRO130C, PRO1J, PRO204C, SER46C, THR0J, THR14C, THR165C, THR47C, TRP167C, TYR159C, TYR15C, TYR168C, VAL163C, VAL164C
• C-M: ARG150C, ARG157C, ARG50C, PRO-2M, THR158C
• D-J: ALA4J, GLU268D, GLU269D, GLU274D, GLU277D, ILE270D, LEU227D, LEU7J, LYS226D, LYS266D, LYS3J, LYS5J, LYS6J, PHE267D, PRO272D, PRO273D, SER265D, TYR225D, TYR271D
• D-M: ALA212D, ALA276D, ALA4M, ARG211D, ARG250D, ASP216D, ASP283D, ASP284D, GLN228D, GLN254D, GLU220D, GLU223D, GLU224D, GLU268D, GLU269D, GLU274D, GLU277D, GLY222D, GLY251D, GLY257D, ILE213D, ILE270D, ILE281D, LEU214D, LEU218D, LEU227D, LEU253D, LEU255D, LEU7M, LYS-1M, LYS226D, LYS2M, LYS3M, LYS5M, LYS6M, MET210D, PHE278D, PRO-2M, PRO1M, PRO272D, PRO273D, SER265D, SER408D, THR0M, THR231D, THR258D, THR282D, THR285D, TRP217D, TYR225D, TYR271D, TYR280D, TYR286D, VAL215D, VAL221D, VAL275D, VAL279D
• J-M: LEU7J, LYS-1M, LYS3J, LYS6J, PRO-2M, PRO1M, THR0M
• K-L: LEU7K, LYS-1L, LYS6K, PRO-2L, PRO1L, THR0L