3R0H

structure of inad pdz45 in complex with ng2 peptide

• Total interactions analyzed: 120
• Total true interactions: 40
• Strongest Interaction:
  • Chains: D-d
  • Int. Res.: 40
  • Norm. En. per Res.: -5.7963
• Hub Node: A(10)

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-a	-39.5216	-32.6016	-140.048	-212.1712	43	7	6	4606	3	2	2
A-B	-11.9968	17.7145	-114.755	-109.0372	76	1	0	4851	2	32	24
A-c	0.0	0.0	-22.0681	-22.0681	16	1	0	946	0	3	3
A-D	0.0	1.0296	-73.0224	-71.9928	39	7	1	2862	0	3	11
A-d	0.0	0.0	-28.8675	-28.8675	21	0	5	1419	0	1	1
A-E	-23.8353	-6.9673	-104.931	-135.7337	47	9	3	4832	0	6	8
A-H	0.0	0.0	-1.9632	-1.9632	7	0	0	111	0	3	2
A-h	0.0	0.0	-0.5011	-0.5011	8	0	0	109	0	1	2
a-C	-12.5896	0.0	-21.5302	-34.1198	16	1	0	988	0	3	4
a-D	0.0	0.0	-32.704	-32.704	22	1	5	1418	0	1	1
B-b	-43.4491	-23.1688	-120.427	-187.0449	41	13	6	4489	1	2	2
B-C	0.0	1.2971	-73.3778	-72.0807	40	6	2	2834	0	4	11
B-c	0.0	0.0	-32.4693	-32.4693	22	1	5	1463	0	1	1
B-D	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	2	3
B-d	0.0	0.0	-19.5711	-19.5711	17	0	0	869	0	3	4
B-F	-14.2814	-5.5272	-106.345	-126.1536	49	4	3	4832	0	6	9
B-G	0.0	0.0	-0.9138	-0.9138	6	0	0	129	0	3	3
B-g	0.0	0.0	-2.7456	-2.7456	8	0	0	193	0	1	2
b-C	0.0	0.0	-33.1411	-33.1411	21	0	5	1422	0	1	1
b-D	0.0	0.0	-22.1573	-22.1573	16	0	0	987	0	3	4
C-c	-36.0226	-39.9671	-137.262	-213.2517	42	7	6	4561	4	2	2
C-D	-22.3516	-10.7846	-120.309	-153.4452	73	1	0	4946	3	32	24
C-e	0.0	0.0	-0.0152	-0.0152	5	0	0	14	0	1	0
C-H	-27.886	-7.7208	-97.2814	-132.8882	47	9	3	4554	0	8	6
D-d	-44.0457	-42.6076	-145.197	-231.8504	40	7	6	4592	3	2	2
D-F	0.0	0.0	-0.0092	-0.0092	3	0	0	10	0	1	2
D-f	0.0	0.0	-0.1797	-0.1797	5	0	0	55	0	1	1
D-G	-31.7541	-10.409	-102.165	-144.3281	47	4	3	4598	0	9	5
E-e	-36.9305	-37.1113	-131.069	-205.1108	41	11	6	4578	3	2	2
E-H	0.0	-1.8609	-68.0133	-69.8742	59	1	0	3764	0	14	25
E-h	0.0	-11.3126	-43.7205	-55.0331	25	4	1	1711	0	2	2
e-H	0.0	-12.2024	-46.5275	-58.7299	26	0	0	1638	0	2	1
e-h	-18.9775	0.0	-48.4009	-67.3784	15	2	0	1462	0	0	0
F-f	-42.8829	-43.2933	-133.796	-219.9723	39	6	6	4544	3	2	2
F-G	-4.8972	3.7482	-56.5368	-57.6857	57	3	0	3288	0	13	23
F-g	0.0	-11.7207	-40.2583	-51.979	26	2	1	1592	0	2	1
f-G	0.0	-12.7512	-41.7078	-54.459	24	0	0	1555	0	2	1
f-g	-16.0958	0.0	-52.1182	-68.214	16	5	0	1573	0	0	0
G-g	-55.6506	-26.1416	-152.702	-234.4942	41	8	6	4843	2	2	2
H-h	-48.4239	-24.8436	-140.887	-214.1545	41	9	6	4670	2	2	2

Interface residues

• A-a: ALA1a, ALA609A, ALA647A, ALA652A, ARG3a, ARG625A, ASN4a, ASP610A, CYS606A, CYS645A, GLN615A, GLN643A, GLN6a, GLU594A, GLY596A, GLY5a, GLY651A, ILE502A, ILE608A, ILE612A, ILE619A, ILE629A, LEU2a, LEU595A, LEU597A, LEU599A, LEU611A, LEU648A, LYS589A, LYS593A, LYS650A, MET658A, PHE632A, PHE642A, PHE649A, SER598A, SER600A, TRP8a, TYR521A, TYR616A, TYR646A, TYR7a, VAL9a
• A-B: ALA527A, ALA527B, ALA528A, ALA528B, ALA636A, ALA636B, ALA652B, ARG531A, ARG531B, ARG574A, ARG574B, ASN602A, ASN602B, ASN633A, ASN633B, ASP529A, ASP529B, ASP635A, ASP635B, CYS645A, CYS645B, GLN643A, GLN643B, GLU481A, GLU481B, GLU523A, GLU523B, GLU603A, GLU603B, GLU638A, GLU638B, GLU659B, GLY605A, GLY605B, GLY634A, GLY634B, GLY639A, GLY639B, HIS519A, HIS519B, ILE482A, ILE534A, ILE534B, ILE604A, ILE604B, LEU532A, LEU532B, LEU637A, LEU637B, LEU640A, LEU640B, LEU648A, LEU648B, LYS530A, LYS530B, LYS533A, LYS533B, LYS631A, LYS631B, PHE632A, PHE632B, PHE642A, PHE642B, PRO522A, PRO522B, PRO601A, PRO601B, PRO641A, PRO641B, THR630B, TYR521A, TYR521B, VAL520A, VAL520B, VAL644A, VAL644B
• A-c: ALA527A, ALA528A, ARG3c, ASN4c, GLN525A, GLN6c, GLU495A, GLU523A, GLY524A, GLY5c, LEU2c, LYS497A, PRO498A, PRO522A, TYR521A, TYR7c
• A-D: ALA591A, ALA591D, ALA647A, ALA647D, ALA652A, ALA652D, ASN653A, ASN653D, CYS645A, CYS645D, GLN643A, GLN643D, GLU594A, GLU594D, GLY592A, GLY592D, GLY651A, GLY651D, GLY654D, LEU648A, LEU648D, LYS589A, LYS589D, LYS590A, LYS590D, LYS593A, LYS593D, LYS650A, LYS650D, PHE642A, PHE642D, PHE649A, PHE649D, PRO601A, PRO641A, TYR646A, TYR646D, VAL644A, VAL644D
• A-d: ALA1d, ALA647A, ALA652A, ARG3d, ASP635A, CYS645A, GLN643A, GLN6d, GLY651A, LEU2d, LEU640A, LEU648A, LYS650A, PHE642A, PHE649A, PRO641A, TRP8d, TYR646A, TYR7d, VAL644A, VAL9d
• A-E: ALA636E, ALA647E, ALA652E, ASN542A, ASN633E, ASP635E, CYS645E, GLN558A, GLN643E, GLU565A, GLU638E, GLY543A, GLY634E, GLY639E, GLY651E, HIS557A, HIS561A, ILE541A, LEU554A, LEU559A, LEU637E, LEU640E, LEU648E, LYS496A, LYS507A, LYS555A, LYS631E, LYS650E, MET551A, PHE560A, PHE632E, PHE642E, PHE649E, PRO545A, PRO641E, PRO672A, SER550A, THR544A, THR552A, THR553A, THR562A, THR563A, TYR564A, TYR646E, VAL556A, VAL568A, VAL644E
• A-H: GLU565A, GLU594H, GLY592H, LYS496A, LYS566A, LYS650H, TYR646H
• A-h: ALA1h, ARG3h, GLU565A, LEU2h, LYS496A, THR562A, THR563A, TYR7h
• a-C: ALA527C, ALA528C, ARG3a, ASN4a, GLN525C, GLN6a, GLU495C, GLU523C, GLY524C, GLY5a, LEU2a, LYS497C, PRO498C, PRO522C, TYR521C, TYR7a
• a-D: ALA1a, ALA647D, ALA652D, ARG3a, ASN653D, ASP635D, CYS645D, GLN643D, GLN6a, GLY651D, LEU2a, LEU640D, LEU648D, LYS650D, PHE642D, PHE649D, PRO641D, TRP8a, TYR646D, TYR7a, VAL644D, VAL9a
• B-b: ALA1b, ALA609B, ALA647B, ALA652B, ARG3b, ARG625B, ASN4b, ASP610B, CYS606B, CYS645B, GLN613B, GLN615B, GLN643B, GLN6b, GLU594B, GLY596B, GLY651B, ILE608B, ILE612B, ILE619B, ILE629B, LEU2b, LEU595B, LEU597B, LEU599B, LEU611B, LEU648B, LYS589B, LYS593B, LYS650B, PHE632B, PHE642B, PHE649B, SER598B, TRP8b, TYR521B, TYR616B, TYR646B, TYR7b, VAL656B, VAL9b
• B-C: ALA591B, ALA591C, ALA647B, ALA647C, ALA652B, ALA652C, ASN653B, ASN653C, CYS645B, CYS645C, GLN643B, GLN643C, GLU594B, GLU594C, GLY592B, GLY592C, GLY651B, GLY651C, GLY654C, LEU648B, LEU648C, LYS589B, LYS589C, LYS590B, LYS590C, LYS593B, LYS593C, LYS650B, LYS650C, PHE642B, PHE642C, PHE649B, PHE649C, PRO601B, PRO641B, PRO641C, TYR646B, TYR646C, VAL644B, VAL644C
• B-c: ALA1c, ALA647B, ALA652B, ARG3c, ASN653B, ASP635B, CYS645B, GLN643B, GLN6c, GLY651B, LEU2c, LEU640B, LEU648B, LYS650B, PHE642B, PHE649B, PRO641B, TRP8c, TYR646B, TYR7c, VAL644B, VAL9c
• B-D: GLN643D, PRO641B
• B-d: ALA527B, ALA528B, ARG3d, ASN4d, GLN525B, GLN6d, GLU495B, GLU523B, GLY524B, GLY5d, LEU2d, LYS493B, LYS497B, PRO498B, PRO522B, TYR521B, TYR7d
• B-F: ALA636F, ALA647F, ALA652F, ALA671B, ASN542B, ASN633F, ASP635F, CYS645F, GLN558B, GLN643F, GLU565B, GLU638F, GLY543B, GLY634F, GLY639F, GLY651F, HIS557B, HIS561B, ILE541B, ILE546B, LEU554B, LEU559B, LEU637F, LEU640F, LEU648F, LYS496B, LYS507B, LYS555B, LYS631F, LYS650F, MET551B, PHE560B, PHE632F, PHE642F, PHE649F, PRO545B, PRO641F, SER550B, THR544B, THR552B, THR553B, THR562B, THR563B, THR630F, TYR564B, TYR646F, VAL556B, VAL568B, VAL644F
• B-G: GLU565B, GLU594G, GLY592G, LYS496B, LYS650G, TYR646G
• B-g: ALA1g, ARG3g, GLU565B, LEU2g, LYS496B, THR562B, THR563B, TYR7g
• b-C: ALA1b, ALA647C, ALA652C, ARG3b, ASN653C, CYS645C, GLN643C, GLN6b, GLY651C, LEU2b, LEU640C, LEU648C, LYS650C, PHE642C, PHE649C, PRO641C, TRP8b, TYR646C, TYR7b, VAL644C, VAL9b
• b-D: ALA527D, ALA528D, ARG3b, ASN4b, GLN525D, GLN6b, GLU495D, GLU523D, GLY524D, GLY5b, LEU2b, LYS497D, PRO498D, PRO522D, TYR521D, TYR7b
• C-c: ALA1c, ALA609C, ALA647C, ALA652C, ARG3c, ARG625C, ASN4c, ASP610C, CYS606C, CYS645C, GLN615C, GLN6c, GLU594C, GLY596C, GLY5c, GLY651C, ILE502C, ILE608C, ILE612C, ILE619C, ILE629C, LEU2c, LEU595C, LEU597C, LEU599C, LEU611C, LEU648C, LYS589C, LYS593C, LYS650C, MET658C, PHE632C, PHE642C, PHE649C, SER598C, SER600C, TRP8c, TYR521C, TYR616C, TYR646C, TYR7c, VAL9c
• C-D: ALA527C, ALA527D, ALA528C, ALA528D, ALA636C, ALA636D, ARG531C, ARG531D, ARG574C, ARG574D, ASN602C, ASN602D, ASN633C, ASN633D, ASP529C, ASP529D, ASP635C, ASP635D, CYS645C, CYS645D, GLN643C, GLN643D, GLU481D, GLU523C, GLU523D, GLU603C, GLU603D, GLU638C, GLU638D, GLY605C, GLY605D, GLY634C, GLY634D, GLY639C, GLY639D, HIS519C, HIS519D, ILE534C, ILE534D, ILE604C, ILE604D, LEU532C, LEU532D, LEU637C, LEU637D, LEU640C, LEU640D, LEU648C, LEU648D, LYS530C, LYS530D, LYS533C, LYS533D, LYS631C, LYS631D, PHE632C, PHE632D, PHE642C, PHE642D, PRO522C, PRO522D, PRO601C, PRO601D, PRO641C, PRO641D, THR630C, THR630D, TYR521C, TYR521D, VAL520C, VAL520D, VAL644C, VAL644D
• C-e: ALA1e, GLU565C, LEU2e, LYS496C, THR563C
• C-H: ALA636H, ALA647H, ALA652H, ASN508C, ASN542C, ASN633H, ASN653H, ASP635H, CYS645H, GLN558C, GLN643H, GLU638H, GLY543C, GLY634H, GLY639H, GLY651H, HIS557C, HIS561C, ILE541C, LEU554C, LEU559C, LEU637H, LEU640H, LEU648H, LYS507C, LYS555C, LYS631H, LYS650H, LYS673C, MET551C, PHE560C, PHE632H, PHE642H, PHE649H, PRO641H, PRO672C, SER550C, THR544C, THR552C, THR553C, THR562C, THR563C, THR630H, TYR564C, TYR646H, VAL556C, VAL644H
• D-d: ALA1d, ALA609D, ALA647D, ARG3d, ARG625D, ASN4d, ASP610D, CYS606D, CYS645D, GLN613D, GLN615D, GLN6d, GLU594D, GLY596D, GLY651D, ILE502D, ILE608D, ILE612D, ILE619D, ILE629D, LEU2d, LEU595D, LEU597D, LEU599D, LEU611D, LEU648D, LYS589D, LYS593D, LYS650D, PHE632D, PHE642D, PHE649D, SER598D, SER600D, TRP8d, TYR521D, TYR616D, TYR646D, TYR7d, VAL9d
• D-F: LYS496D, LYS650F, TYR646F
• D-f: ALA1f, GLU565D, LEU2f, LYS496D, THR563D
• D-G: ALA636G, ALA647G, ALA652G, ASN508D, ASN542D, ASN633G, ASP635G, CYS645G, GLN558D, GLN643G, GLU565D, GLU638G, GLY543D, GLY634G, GLY639G, GLY651G, HIS557D, HIS561D, ILE541D, LEU554D, LEU559D, LEU637G, LEU640G, LEU648G, LYS496D, LYS507D, LYS555D, LYS631G, LYS650G, LYS673D, MET551D, PHE560D, PHE632G, PHE642G, PHE649G, PRO641G, PRO672D, SER550D, THR544D, THR552D, THR553D, THR562D, THR563D, TYR564D, TYR646G, VAL556D, VAL644G
• E-e: ALA1e, ALA609E, ALA647E, ARG3e, ASN653E, ASP610E, CYS606E, CYS645E, GLN613E, GLN615E, GLN643E, GLN6e, GLU594E, GLY592E, GLY596E, GLY651E, ILE608E, ILE612E, ILE619E, ILE629E, LEU2e, LEU595E, LEU597E, LEU599E, LEU611E, LEU648E, LYS589E, LYS593E, LYS650E, MET658E, PHE632E, PHE642E, PHE649E, PRO601E, SER598E, SER600E, TRP8e, TYR616E, TYR646E, TYR7e, VAL9e
• E-H: ARG625E, ASN508E, ASN508H, ASP610E, ASP610H, ASP620H, GLN525E, GLN558E, GLN558H, GLN613E, GLN613H, GLN615E, GLN615H, GLU495E, GLU495H, GLU523E, GLU523H, GLU565H, GLU594E, GLU594H, GLY524E, GLY524H, GLY596H, GLY614E, GLY614H, HIS557E, HIS557H, HIS561E, HIS561H, ILE612E, ILE612H, LEU554E, LEU554H, LEU559E, LEU559H, LEU611E, LEU611H, LYS496E, LYS496H, LYS497E, LYS497H, LYS555E, LYS555H, MET499H, PHE560E, PRO498E, PRO498H, THR552E, THR552H, THR553E, THR553H, THR562E, THR562H, THR563E, THR563H, TYR521E, TYR564H, VAL494H, VAL556E
• E-h: ALA609E, ARG3h, ASN4h, ASN602E, GLN643E, GLN6h, GLU523E, GLY5h, HIS519E, ILE502E, LEU2h, LEU599E, PHE642E, PRO498E, PRO522E, PRO601E, PRO641E, SER598E, SER600E, THR607E, TRP8h, TYR521E, TYR646E, TYR7h, VAL520E
• e-H: ALA609H, ARG3e, ASN4e, ASN602H, CYS606H, GLN643H, GLN6e, GLU523H, GLY524H, GLY5e, HIS519H, ILE502H, LEU2e, LEU599H, PHE642H, PRO498H, PRO522H, PRO601H, PRO641H, SER598H, SER600H, THR607H, TRP8e, TYR521H, TYR646H, VAL520H
• e-h: ARG3e, ARG3h, ASN4e, ASN4h, GLN6e, GLN6h, GLY5e, GLY5h, LEU2e, LEU2h, TRP8e, TRP8h, TYR7e, TYR7h, VAL9e
• F-f: ALA1f, ALA609F, ALA647F, ARG3f, ASP610F, CYS606F, CYS645F, GLN613F, GLN615F, GLN643F, GLN6f, GLU594F, GLY592F, GLY596F, GLY651F, ILE608F, ILE612F, ILE619F, ILE629F, LEU2f, LEU595F, LEU597F, LEU599F, LEU611F, LEU648F, LYS589F, LYS593F, LYS650F, MET658F, PHE632F, PHE642F, PHE649F, SER598F, SER600F, TRP8f, TYR616F, TYR646F, TYR7f, VAL9f
• F-G: ARG625F, ASN508F, ASN508G, ASP610F, ASP610G, ASP620F, GLN525F, GLN558F, GLN558G, GLN613F, GLN613G, GLN615F, GLN615G, GLU495F, GLU495G, GLU523F, GLU523G, GLU565G, GLU594F, GLU594G, GLY524F, GLY524G, GLY614F, GLY614G, HIS557F, HIS557G, HIS561F, HIS561G, ILE612F, ILE612G, LEU554F, LEU554G, LEU559F, LEU559G, LEU611F, LEU611G, LYS496F, LYS496G, LYS497F, LYS497G, LYS555F, LYS555G, LYS593F, PHE560F, PRO498F, PRO498G, THR552F, THR552G, THR553F, THR553G, THR562F, THR562G, THR563F, THR563G, TYR521F, TYR564G, VAL494F
• F-g: ALA609F, ARG3g, ASN4g, ASN602F, CYS606F, GLN643F, GLN6g, GLU523F, GLY524F, GLY5g, HIS519F, ILE502F, LEU2g, LEU599F, PHE642F, PRO522F, PRO601F, PRO641F, SER598F, SER600F, THR607F, TRP8g, TYR521F, TYR646F, TYR7g, VAL520F
• f-G: ALA609G, ARG3f, ASN4f, ASN602G, GLN643G, GLN6f, GLU523G, GLY5f, HIS519G, ILE502G, LEU2f, LEU599G, PHE642G, PRO498G, PRO522G, PRO601G, PRO641G, SER598G, SER600G, TRP8f, TYR521G, TYR646G, TYR7f, VAL520G
• f-g: ARG3f, ARG3g, ASN4f, ASN4g, GLN6f, GLN6g, GLY5f, GLY5g, LEU2f, LEU2g, TRP8f, TRP8g, TYR7f, TYR7g, VAL9f, VAL9g
• G-g: ALA1g, ALA609G, ALA647G, ARG3g, ASP610G, CYS606G, CYS645G, GLN613G, GLN615G, GLN643G, GLN6g, GLU594G, GLY592G, GLY596G, GLY651G, ILE608G, ILE612G, ILE619G, ILE629G, LEU2g, LEU595G, LEU597G, LEU599G, LEU611G, LEU648G, LYS589G, LYS593G, LYS650G, MET658G, PHE632G, PHE642G, PHE649G, PRO601G, SER598G, SER600G, TRP8g, TYR521G, TYR616G, TYR646G, TYR7g, VAL9g
• H-h: ALA1h, ALA609H, ALA647H, ARG3h, ASP610H, CYS606H, CYS645H, GLN613H, GLN615H, GLN643H, GLN6h, GLU594H, GLY592H, GLY596H, GLY651H, ILE608H, ILE612H, ILE619H, ILE629H, LEU2h, LEU595H, LEU597H, LEU599H, LEU611H, LEU637H, LEU648H, LYS589H, LYS593H, LYS650H, MET658H, PHE632H, PHE642H, PHE649H, PRO601H, SER598H, SER600H, TRP8h, TYR616H, TYR646H, TYR7h, VAL9h