2C6T

crystal structure of the human cdk2 complexed with the triazolopyrimidine inhibitor

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 148
  • Norm. En. per Res.: -4.0293
• 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	-94.1282	-107.8097	-385.419	-587.3568	148	19	10	16649	8	63	41
A-C	-10.764	-22.8007	-69.4837	-103.0484	71	8	5	3369	4	29	38
A-D	0.0	19.1508	-31.6793	-12.5285	37	0	0	2094	0	11	12
B-C	0.0	16.8139	-45.6739	-28.86	38	0	0	2472	1	14	11
B-D	0.0	9.4781	9.1247	18.6027	34	2	0	1537	0	4	9
C-D	-103.1354	-104.2605	-388.938	-596.3339	148	28	10	17132	5	66	47

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, GLN228B, GLN313B, GLN317B, GLU162A, GLU180B, GLU188B, GLU230B, GLU268B, GLU269B, GLU274B, GLU277B, GLU295B, GLU40A, GLU42A, GLU51A, GLU57A, GLU73A, GLY153A, GLY43A, HIS119A, HIS121A, HIS161A, HIS179B, HIS183B, HIS296B, HIS321B, HIS71A, ILE182B, ILE186A, ILE270B, ILE275A, ILE35A, ILE49A, ILE52A, ILE70A, LEU112A, LEU115A, LEU124A, LEU186B, LEU234B, LEU262B, LEU263B, LEU281A, LEU292B, LEU297B, LEU299B, LEU302B, LEU306B, LEU315B, LEU320B, LEU37A, LEU54A, LEU58A, LEU66A, LEU76A, LEU78A, LYS192B, LYS266B, LYS278A, LYS288B, LYS289B, LYS300B, LYS379B, LYS56A, LYS75A, MET189B, MET334B, PHE117A, PHE152A, PHE267B, PHE278B, PHE304B, PHE314B, PHE319B, PRO155A, PRO176B, PRO271A, PRO272B, PRO273B, PRO309B, PRO45A, SER120A, SER181A, SER265B, SER276A, SER46A, SER53A, THR158A, THR182A, THR184B, THR231B, THR303B, THR310B, THR316B, THR39A, THR41A, THR47A, THR72A, TYR159A, TYR15A, TYR178B, TYR180A, TYR185B, TYR238B, TYR271B, TYR318B, TYR77A, VAL123A, VAL154A, VAL156A, VAL175B, VAL275B, VAL291B, VAL298B, VAL301B, VAL44A, VAL69A
• A-C: ALA116C, ALA183A, ALA183C, ALA277A, ALA277C, ALA279A, ALA279C, ALA280A, ALA280C, ALA282A, ALA282C, ARG245A, ARG245C, ARG260A, ARG260C, ARG274A, ARG274C, ASN272A, ASN272C, ASP223A, ASP223C, ASP247A, ASP247C, ASP256A, ASP256C, ASP258A, ASP258C, ASP270A, ASP270C, GLN265A, GLN265C, GLN287A, GLN287C, GLU224A, GLU224C, GLU257A, GLU257C, HIS268A, HIS268C, HIS283A, HIS283C, ILE275A, ILE275C, LEU281A, LEU281C, LYS273A, LYS273C, LYS278A, LYS278C, PHE248A, PHE248C, PRO228A, PRO228C, PRO271A, PRO271C, PRO284A, PRO284C, SER120C, SER261A, SER261C, SER264A, SER264C, SER276A, SER276C, THR182A, TRP227A, TRP227C, VAL225A, VAL225C, VAL226A, VAL226C
• A-D: ALA325D, ARG157A, ARG378D, ASN272A, ASP177D, ASP181D, ASP235A, ASP270A, GLN322D, GLN323D, GLU180D, GLU224A, GLU374D, GLY229A, HIS179D, HIS321D, LEU376D, LYS178A, LYS237A, LYS273A, LYS379D, MET233A, PRO176D, PRO228A, PRO234A, PRO238A, PRO324D, SER232A, SER375D, THR231A, TRP227A, TYR178D, TYR179A, TYR236A, VAL175D, VAL225A, VAL230A
• B-C: ALA325B, ARG378B, ASN272C, ASP177B, ASP181B, ASP235C, ASP270C, GLN322B, GLN323B, GLU180B, GLU224C, GLU374B, GLY229C, HIS179B, HIS321B, LEU376B, LYS178C, LYS237C, LYS273C, LYS379B, MET233C, PRO176B, PRO228C, PRO234C, PRO238C, PRO324B, SER232C, SER375B, THR158C, THR231C, TRP227C, TYR178B, TYR179C, TYR236C, VAL175B, VAL225C, VAL226C, VAL230C
• B-D: ALA325B, ALA325D, ASN326B, ASN326D, ASN415B, CYS327B, CYS327D, GLN370D, GLU330D, GLY369D, GLY420B, GLY420D, HIS419B, HIS419D, LEU424B, LEU424D, LYS328B, LYS328D, LYS417B, LYS417D, SER331D, SER416B, SER416D, THR366D, THR368B, THR368D, TYR418B, TYR418D, VAL329B, VAL329D, VAL367B, VAL367D, VAL421B, VAL421D
• C-D: ALA116C, ALA149C, ALA151C, ALA183C, ALA264D, ALA276D, ALA277C, ALA279C, ALA280C, ALA307D, ALA308D, ALA48C, ARG122C, ARG126C, ARG150C, ARG157C, ARG241D, ARG274C, ARG293D, ARG50C, ASN229D, ASN272C, ASN312D, ASN59C, ASN74C, ASP177D, ASP181D, ASP305D, ASP38C, CYS118C, CYS193D, GLN228D, GLN313D, GLN317D, GLU162C, GLU180D, GLU188D, GLU230D, GLU268D, GLU269D, GLU274D, GLU277D, GLU295D, GLU40C, GLU42C, GLU51C, GLU57C, GLU73C, GLY153C, GLY43C, HIS119C, HIS121C, HIS161C, HIS179D, HIS183D, HIS296D, HIS321D, HIS71C, ILE182D, ILE186C, ILE270D, ILE275C, ILE49C, ILE52C, ILE70C, LEU112C, LEU115C, LEU124C, LEU186D, LEU227D, LEU234D, LEU262D, LEU263D, LEU281C, LEU292D, LEU297D, LEU299D, LEU302D, LEU306D, LEU315D, LEU320D, LEU37C, LEU54C, LEU55C, LEU58C, LEU66C, LEU76C, LEU78C, LYS192D, LYS266D, LYS278C, LYS288D, LYS289D, LYS300D, LYS379D, LYS56C, LYS75C, MET189D, MET334D, PHE117C, PHE152C, PHE267D, PHE278D, PHE304D, PHE314D, PHE319D, PRO155C, PRO176D, PRO271C, PRO272D, PRO273D, PRO309D, PRO45C, SER120C, SER181C, SER265D, SER276C, SER46C, SER53C, THR158C, THR182C, THR184D, THR231D, THR287D, THR303D, THR310D, THR316D, THR39C, THR41C, THR47C, THR72C, TYR159C, TYR178D, TYR180C, TYR185D, TYR238D, TYR271D, TYR318D, TYR77C, VAL123C, VAL154C, VAL156C, VAL175D, VAL275D, VAL279D, VAL291D, VAL44C, VAL69C