4A1W

crystal structure of alpha-beta foldamer 4c in complex with bcl-xl

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: C-S
  • Int. Res.: 11
  • Norm. En. per Res.: -5.9276
• 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	0.0	-12.3096	-40.3819	-52.6915	28	0	1	1860	0	15	12
A-D	-63.7148	-136.5319	-585.446	-785.6927	179	16	25	23519	11	39	32
A-P	-14.2174	-50.4332	-179.901	-244.5516	57	10	9	7032	4	11	11
A-Q	-9.0945	-20.7396	-28.5813	-58.4154	11	1	1	829	1	5	3
B-C	-74.3944	-151.7024	-528.942	-755.0388	178	25	23	22545	12	38	31
B-P	-18.7681	0.0	-34.5787	-53.3468	13	3	0	781	0	3	0
B-Q	-17.0667	-35.1193	-170.788	-222.974	60	8	10	7428	3	11	14
C-D	0.0	2.4374	-40.982	-38.5446	26	0	1	1820	0	15	11
C-R	-16.586	-49.2372	-179.694	-245.5172	56	12	9	7213	6	11	10
C-S	-9.341	-23.4546	-32.4077	-65.2033	11	1	1	1024	2	5	3
D-R	-11.9577	0.0	-34.5762	-46.5339	13	2	0	811	0	2	0
D-S	-26.6832	-56.984	-158.216	-241.8832	58	6	10	6596	5	11	14
P-Q	-15.3185	-20.1496	-4.8674	-40.3355	9	2	0	253	2	4	4
R-S	-2.4743	-21.0855	-7.1994	-30.7592	8	0	0	251	3	5	4

Interface residues

• A-B: ALA104B, ARG100A, ARG100B, ARG102A, ARG102B, ARG103A, ARG103B, ASN197A, ASN197B, ASP95B, GLU193A, GLU92A, GLU96A, GLU96B, GLU98A, GLU98B, GLY196A, GLY196B, LEU194A, LEU194B, LEU99A, LEU99B, PHE97A, PHE97B, TYR101A, TYR101B, TYR195A, TYR195B
• A-D: ALA142A, ALA142D, ALA149A, ALA149D, ALA167A, ALA167D, ALA168A, ALA168D, ALA171A, ALA171D, ALA84A, ALA84D, ALA85A, ALA85D, ALA89A, ALA89D, ALA93A, ALA93D, ARG102A, ARG102D, ARG165A, ARG165D, ARG6A, ARG6D, ARG91A, ARG91D, ASN175A, ASN175D, ASN5A, ASN5D, ASP11A, ASP11D, ASP156A, ASP156D, ASP176A, ASP176D, ASP95A, ASP95D, CYS151A, CYS151D, GLN160A, GLN160D, GLN183A, GLN183D, GLN19A, GLN19D, GLN26A, GLN26D, GLN3A, GLN3D, GLN88A, GLN88D, GLU153A, GLU153D, GLU158A, GLU158D, GLU179A, GLU179D, GLU7A, GLU7D, GLU92A, GLU92D, GLU96A, GLU96D, GLU98A, GLU98D, GLY147A, GLY147D, GLY148A, GLY148D, GLY187A, GLY21A, GLY21D, GLY94A, GLY94D, HIS177A, ILE140A, ILE140D, ILE166A, ILE166D, ILE182A, ILE182D, LEU13A, LEU13D, LEU150A, LEU150D, LEU162A, LEU162D, LEU174A, LEU174D, LEU178A, LEU178D, LEU17A, LEU17D, LEU8A, LEU8D, LEU90A, LEU90D, LEU99A, LEU99D, LYS157A, LYS157D, LYS16A, LYS16D, LYS20A, LYS20D, LYS87A, LYS87D, MET170A, MET170D, MET1A, MET1D, MET83A, MET83D, PHE105D, PHE123A, PHE123D, PHE12A, PHE12D, PHE143A, PHE143D, PHE144A, PHE144D, PHE146A, PHE146D, PHE191A, PHE191D, PHE97A, PHE97D, PRO180A, PRO180D, SER0D, SER145A, SER145D, SER14A, SER14D, SER154A, SER154D, SER164A, SER164D, SER18A, SER18D, SER23A, SER23D, SER25A, SER2A, SER2D, SER4A, SER4D, THR172A, THR172D, TRP137A, TRP137D, TRP169A, TRP169D, TRP188A, TRP188D, TRP24A, TRP24D, TYR15A, TYR15D, TYR173A, TYR173D, TYR22A, TYR22D, VAL10A, VAL10D, VAL141A, VAL141D, VAL152A, VAL152D, VAL155A, VAL155D, VAL163A, VAL163D, VAL86A, VAL86D, VAL9A, VAL9D
• A-P: ALA104A, ALA142A, ALA149A, ALA209P, ALA221P, ARG100A, ARG132A, ARG139A, ARG213P, ARG214P, ASN128A, ASN136A, ASN220P, ASP107A, ASP133A, ASP217P, GLN111A, GLN125A, GLN210P, GLU129A, GLU218P, GLU96A, GLY134A, GLY138A, GLY147A, GLY216P, HIS113A, ILE114A, ILE140A, ILE208P, LEU108A, LEU112A, LEU130A, LEU150A, LEU194A, LEU212P, PHE105A, PHE123A, PHE131A, PHE143A, PHE144A, PHE146A, PHE97A, SER106A, SER110A, SER122A, SER145A, THR109A, TRP137A, TRP181A, TYR101A, TYR195A, TYR222P, VAL126A, VAL127A, VAL135A, VAL141A
• A-Q: ALA104A, ALA221Q, ARG100A, ARG102A, ARG103A, ARG214Q, GLU218Q, PHE105A, SER106A, TYR101A, TYR222Q
• B-C: ALA142B, ALA142C, ALA149B, ALA149C, ALA167B, ALA167C, ALA168B, ALA168C, ALA171B, ALA171C, ALA84B, ALA84C, ALA85C, ALA89B, ALA89C, ALA93B, ALA93C, ARG102B, ARG102C, ARG165B, ARG165C, ARG6B, ARG6C, ARG91B, ARG91C, ASN175B, ASN175C, ASN5B, ASN5C, ASP11B, ASP11C, ASP156B, ASP156C, ASP176B, ASP176C, ASP95B, ASP95C, CYS151B, CYS151C, GLN160B, GLN160C, GLN183B, GLN19B, GLN19C, GLN26B, GLN26C, GLN3B, GLN3C, GLN88B, GLN88C, GLU153B, GLU153C, GLU158B, GLU158C, GLU179B, GLU179C, GLU7B, GLU7C, GLU92B, GLU92C, GLU96B, GLU96C, GLU98B, GLU98C, GLY147B, GLY147C, GLY148B, GLY148C, GLY21B, GLY21C, GLY94B, GLY94C, HIS177B, HIS177C, ILE140B, ILE140C, ILE166B, ILE166C, ILE182B, ILE182C, LEU13B, LEU13C, LEU150B, LEU150C, LEU162B, LEU162C, LEU174B, LEU174C, LEU178B, LEU178C, LEU17B, LEU17C, LEU8B, LEU8C, LEU90B, LEU90C, LEU99B, LEU99C, LYS157B, LYS157C, LYS16B, LYS16C, LYS20B, LYS20C, LYS87B, LYS87C, MET170B, MET170C, MET1B, MET83B, MET83C, PHE105B, PHE123B, PHE123C, PHE12B, PHE12C, PHE143B, PHE143C, PHE144B, PHE144C, PHE146B, PHE146C, PHE191B, PHE191C, PHE97B, PHE97C, PRO180B, PRO180C, SER0B, SER145B, SER145C, SER14B, SER14C, SER154B, SER154C, SER164B, SER164C, SER18B, SER18C, SER23B, SER23C, SER25B, SER25C, SER2B, SER4B, SER4C, THR172B, THR172C, TRP137B, TRP137C, TRP169B, TRP169C, TRP188B, TRP188C, TRP24B, TRP24C, TYR15B, TYR15C, TYR173B, TYR173C, TYR22B, TYR22C, VAL10B, VAL10C, VAL141B, VAL141C, VAL152B, VAL152C, VAL155B, VAL155C, VAL163B, VAL163C, VAL192B, VAL192C, VAL86B, VAL86C, VAL9B, VAL9C
• B-P: ALA104B, ALA221P, ARG100B, ARG102B, ARG103B, ASN220P, GLU218P, GLU98B, LEU99B, PHE105B, PHE97B, TYR101B, TYR222P
• B-Q: ALA104B, ALA142B, ALA149B, ALA209Q, ALA221Q, ARG100B, ARG102B, ARG103B, ARG132B, ARG139B, ARG213Q, ARG214Q, ASN128B, ASN136B, ASN185B, ASN220Q, ASP107B, ASP133B, ASP217Q, GLN111B, GLN125B, GLN210Q, GLU129B, GLU218Q, GLU98B, GLY134B, GLY138B, GLY147B, GLY216Q, HIS113B, ILE114B, ILE140B, ILE206Q, ILE208Q, LEU108B, LEU112B, LEU130B, LEU150B, LEU194B, LEU212Q, PHE105B, PHE131B, PHE143B, PHE144B, PHE146B, PHE97B, SER106B, SER110B, SER122B, SER145B, THR109B, TRP137B, TRP181B, TYR101B, TYR195B, TYR222Q, VAL126B, VAL127B, VAL135B, VAL141B
• C-D: ALA104D, ARG100C, ARG100D, ARG102C, ARG102D, ARG103C, ARG103D, ASP95D, GLU193C, GLU193D, GLU96C, GLU96D, GLU98C, GLU98D, GLY196C, GLY196D, LEU194C, LEU194D, LEU99C, LEU99D, PHE97C, PHE97D, TYR101C, TYR101D, TYR195C, TYR195D
• C-R: ALA104C, ALA142C, ALA149C, ALA209R, ALA221R, ARG100C, ARG132C, ARG139C, ARG213R, ARG214R, ASN128C, ASN136C, ASN220R, ASP107C, ASP133C, ASP217R, GLN111C, GLN125C, GLN210R, GLU129C, GLU218R, GLU96C, GLY134C, GLY138C, GLY147C, GLY216R, HIS113C, ILE114C, ILE140C, ILE208R, LEU108C, LEU112C, LEU130C, LEU150C, LEU194C, LEU212R, PHE105C, PHE123C, PHE131C, PHE143C, PHE144C, PHE146C, PHE97C, SER110C, SER122C, SER145C, THR109C, TRP137C, TRP181C, TYR101C, TYR195C, TYR222R, VAL126C, VAL127C, VAL135C, VAL141C
• C-S: ALA104C, ALA221S, ARG100C, ARG102C, ARG103C, ARG214S, GLU218S, LEU99C, PHE105C, TYR101C, TYR222S
• D-R: ALA104D, ALA221R, ARG100D, ARG102D, ARG103D, ASN220R, GLU218R, GLU98D, LEU99D, PHE105D, PHE97D, TYR101D, TYR222R
• D-S: ALA104D, ALA142D, ALA149D, ALA209S, ALA221S, ARG100D, ARG102D, ARG103D, ARG132D, ARG139D, ARG213S, ARG214S, ASN128D, ASN136D, ASN220S, ASP107D, ASP133D, ASP217S, GLN111D, GLN125D, GLN210S, GLU129D, GLU218S, GLY134D, GLY138D, GLY147D, GLY216S, ILE114D, ILE140D, ILE206S, ILE208S, LEU108D, LEU112D, LEU130D, LEU150D, LEU194D, LEU212S, PHE105D, PHE123D, PHE131D, PHE143D, PHE144D, PHE146D, PHE97D, SER106D, SER110D, SER122D, SER145D, THR109D, TRP137D, TRP181D, TYR101D, TYR195D, TYR222S, VAL126D, VAL127D, VAL135D, VAL141D
• P-Q: ALA221P, ALA221Q, ARG214P, ARG214Q, ASP217P, GLU218P, GLU218Q, TYR222P, TYR222Q
• R-S: ALA221R, ARG214R, ARG214S, ASP217R, GLU218R, GLU218S, TYR222R, TYR222S