2V22

replace: a strategy for iterative design of cyclin binding groove inhibitors

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 148
  • Norm. En. per Res.: -3.8662
• 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	-95.4588	-77.1495	-382.559	-555.1673	156	30	9	17329	6	65	41
A-C	0.0	38.3542	-16.9705	21.3837	18	2	0	427	0	11	7
A-D	-15.7932	-20.0637	-98.4372	-134.2941	58	1	1	4837	1	16	17
B-C	-15.1416	-20.0602	-102.693	-137.8948	60	3	1	5028	1	16	18
C-D	-113.6481	-97.8212	-360.733	-572.2023	148	34	9	16819	7	64	41

Interface residues

• A-B: ALA116A, ALA149A, ALA151A, ALA183A, ALA264B, ALA276B, ALA277A, ALA279A, ALA280A, ALA307B, ALA308B, ALA48A, ARG122A, ARG126A, ARG150A, ARG157A, ARG241B, ARG274A, ARG293B, ARG50A, ASN229B, ASN272A, ASN312B, ASN59A, ASN74A, ASP177B, ASP181B, ASP305B, ASP38A, CYS118A, CYS193B, GLN113A, GLN228B, GLN290B, GLN313B, GLN317B, GLU162A, GLU180B, GLU188B, GLU190B, GLU230B, GLU268B, GLU269B, GLU274B, GLU277B, GLU295B, GLU40A, GLU42A, GLU51A, GLU57A, GLU73A, GLY153A, GLY43A, HIS119A, HIS121A, HIS161A, HIS179B, HIS183B, HIS233B, HIS296B, HIS71A, ILE182B, ILE186A, ILE270B, ILE275A, ILE35A, ILE49A, ILE52A, ILE70A, LEU112A, LEU115A, LEU124A, LEU148A, LEU186B, LEU234B, LEU262B, LEU263B, LEU281A, LEU292B, LEU297B, LEU299B, LEU302B, LEU306B, LEU315B, LEU320B, LEU37A, LEU54A, LEU55A, LEU58A, LEU66A, LEU76A, LEU78A, LYS178A, LYS192B, LYS226B, LYS266B, LYS273A, LYS278A, LYS288B, LYS289B, LYS300B, LYS56A, LYS75A, MET189B, MET334B, PHE117A, PHE152A, PHE267B, PHE278B, PHE304B, PHE314B, PRO155A, PRO176B, PRO271A, PRO272B, PRO273B, PRO309B, PRO45A, SER120A, SER181A, SER265B, SER276A, SER46A, SER53A, THR158A, THR160A, THR182A, THR184B, THR231B, THR303B, THR310B, THR316B, THR39A, THR41A, THR47A, THR72A, TYR159A, TYR178B, TYR179A, TYR180A, TYR185B, TYR238B, TYR271B, VAL123A, VAL154A, VAL156A, VAL163A, VAL164A, VAL175B, VAL275B, VAL291B, VAL298B, VAL301B, VAL311B, VAL44A, VAL69A
• A-C: ASN3A, ASN3C, ASN74A, ASN74C, GLU2A, GLU2C, GLU73A, GLU73C, HIS71A, HIS71C, LEU25A, LYS24A, LYS24C, MET1A, MET1C, THR39C, THR72A, THR72C
• A-D: ALA259D, ARG22A, ARG250D, ARG293D, ASN23A, ASN3A, ASN59A, ASP205D, ASP68A, GLN203D, GLN290D, GLU138A, GLU28A, GLU295D, GLU2A, GLU81A, GLY251D, GLY27A, HIS296D, HIS60A, HIS71A, ILE70A, LEU243D, LEU249D, LEU253D, LEU255D, LEU25A, LEU292D, LEU297D, LEU67A, LYS196D, LYS202D, LYS24A, LYS252D, LYS289D, LYS300D, LYS65A, MET1A, MET246D, MET294D, PHE242D, PHE4A, PRO204D, PRO61A, SER244D, SER245D, SER247D, THR26A, TYR286D, VAL248D, VAL256D, VAL291D, VAL298D, VAL29A, VAL301D, VAL30A, VAL69A, VAL79A
• B-C: ALA259B, ARG22C, ARG250B, ARG293B, ASN136C, ASN23C, ASN3C, ASN59C, ASP68C, GLN203B, GLN290B, GLU138C, GLU28C, GLU295B, GLU2C, GLU81C, GLY251B, GLY27C, HIS296B, HIS60C, HIS71C, ILE70C, LEU243B, LEU249B, LEU253B, LEU255B, LEU25C, LEU292B, LEU297B, LEU67C, LYS142C, LYS196B, LYS202B, LYS24C, LYS252B, LYS289B, LYS300B, LYS65C, MET1C, MET246B, MET294B, PHE242B, PHE4C, PRO204B, PRO61C, SER244B, SER245B, SER247B, THR26C, TYR199B, TYR286B, VAL248B, VAL256B, VAL291B, VAL298B, VAL29C, VAL301B, VAL30C, VAL69C, VAL79C
• C-D: ALA116C, ALA149C, ALA151C, ALA183C, ALA264D, ALA276D, ALA277C, ALA279C, ALA280C, ALA307D, ALA308D, ALA48C, ARG122C, ARG126C, ARG150C, ARG157C, ARG241D, ARG293D, ARG50C, ASN229D, ASN272C, ASN312D, ASN59C, ASN74C, ASP177D, ASP181D, ASP305D, ASP38C, CYS118C, CYS193D, GLN228D, GLN290D, GLN313D, GLN317D, GLU162C, GLU180D, GLU188D, GLU190D, GLU230D, GLU268D, GLU269D, GLU274D, GLU277D, GLU295D, GLU40C, GLU42C, GLU51C, GLU57C, GLU73C, GLY153C, GLY43C, HIS119C, HIS121C, HIS161C, HIS179D, HIS183D, HIS233D, HIS296D, HIS71C, ILE182D, ILE186C, ILE270D, ILE275C, ILE35C, ILE49C, ILE52C, ILE70C, LEU124C, LEU186D, LEU234D, LEU262D, LEU263D, LEU292D, LEU297D, LEU299D, LEU302D, LEU306D, LEU315D, LEU320D, LEU37C, LEU54C, LEU55C, LEU58C, LEU66C, LEU76C, LEU78C, LYS178C, LYS192D, LYS266D, LYS278C, LYS288D, LYS289D, LYS300D, LYS417D, LYS56C, LYS75C, MET189D, MET334D, PHE117C, PHE152C, PHE267D, PHE278D, PHE304D, PHE314D, PRO155C, PRO176D, PRO271C, PRO272D, PRO273D, PRO309D, PRO45C, SER120C, SER181C, SER265D, SER276C, SER46C, SER53C, THR158C, THR160C, THR182C, THR184D, THR231D, THR303D, THR310D, THR316D, THR39C, THR41C, THR47C, THR72C, TYR159C, TYR178D, TYR179C, TYR180C, TYR185D, TYR238D, TYR271D, TYR77C, VAL123C, VAL154C, VAL156C, VAL163C, VAL275D, VAL291D, VAL298D, VAL301D, VAL311D, VAL44C, VAL69C