3O5N

tetrahydroquinoline carboxylates are potent inhibitors of the shank pdz domain, a putative target in autism disorders

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 56
  • Norm. En. per Res.: -2.9356
• Hub Node: B(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	-58.2597	11.9743	-118.108	-164.3935	56	7	4	5259	4	20	15
A-C	-13.7053	11.0448	-101.095	-103.7555	63	2	3	4665	0	15	17
A-G	0.0	0.0	-0.0132	-0.0132	2	0	0	4	0	0	0
B-C	0.0	3.0555	-4.5931	-1.5376	12	0	0	367	0	8	10
B-D	0.0	-10.9261	-30.534	-41.4601	25	1	0	1340	1	13	14
B-E	-17.2453	-15.2667	-44.8064	-77.3184	28	6	0	1864	2	16	11
B-F	0.0	13.4145	-20.9982	-7.5837	23	0	1	1156	0	8	9
B-G	-52.243	16.7323	-120.471	-155.9817	65	23	4	6249	0	22	20
C-F	0.0	6.2128	-0.2425	5.9703	6	0	0	43	0	5	5
C-G	-72.0733	33.4721	-128.493	-167.0942	59	5	5	5291	5	20	13
D-E	-3.6172	13.1748	-84.1029	-74.5453	50	19	4	4295	0	9	10
E-G	0.0	-0.3929	-24.0544	-24.4473	28	2	0	1252	1	18	12
F-G	0.0	8.8841	-14.5916	-5.7075	20	0	1	793	0	9	11
F-H	-5.0001	9.5176	-48.6788	-44.1612	53	8	2	3734	0	14	12
G-H	0.0	0.0	-0.047	-0.047	2	0	0	12	0	2	2

Interface residues

• A-B: ALA677A, ALA677B, ALA680A, ALA680B, ARG740A, ARG740B, ASN711A, ASN711B, ASP638A, ASP638B, ASP642A, ASP642B, ASP643A, ASP643B, GLU671A, GLU671B, ILE641A, ILE641B, ILE705A, ILE705B, LYS644A, LYS644B, LYS714A, LYS714B, LYS734B, LYS741A, LYS741B, PHE672A, PHE672B, PRO674A, PRO674B, PRO676A, PRO676B, PRO679A, PRO679B, SER637A, SER737A, SER737B, THR673A, THR673B, THR675A, THR675B, THR739A, THR739B, TYR639A, TYR639B, VAL640A, VAL640B, VAL645B, VAL713A, VAL713B, VAL735B, VAL736A, VAL736B, VAL738A, VAL738B
• A-C: ALA646C, ALA677A, ALA680A, ALA693C, ALA696C, ARG651C, ARG661A, ARG695C, ARG699A, ARG699C, ARG730C, ARG740A, ASN708C, ASN729C, ASP638A, ASP643C, ASP652C, ASP702A, GLN649C, GLN726C, GLU685A, GLY662A, GLY697C, GLY701A, GLY709C, GLY727C, GLY728C, ILE641A, ILE647C, LEU648C, LEU684A, LEU698C, LEU731C, LYS644C, LYS650C, LYS734C, LYS741A, MET733C, PHE656C, PHE678A, PHE703A, PRO676A, PRO679A, PRO742A, SER637A, SER686A, SER737A, THR675A, THR700A, THR739A, TRP694A, TRP694C, TYR639A, TYR683A, VAL640A, VAL645C, VAL659A, VAL687A, VAL689A, VAL707C, VAL732C, VAL736A, VAL738A
• A-G: ARG740G, SER637A
• B-C: ASP643B, ASP643C, GLU706B, GLU706C, GLY709C, ILE705B, LYS644B, LYS644C, LYS734B, LYS734C, VAL645B, VAL645C
• B-D: ALA663B, ARG651D, ARG661B, ARG725B, ARG725D, ASN729D, ASP652D, GLN682B, GLN719B, GLU654D, GLU685B, GLY655D, GLY662B, GLY716B, GLY722B, GLY728D, HIS653D, HIS717B, LEU660B, LYS650D, LYS718B, SER686B, VAL659B, VAL720B, VAL721B
• B-E: ARG651B, ARG725B, ARG725E, ASN729B, ASP652B, ASP688B, GLN719E, GLN726E, GLU654B, GLU685E, GLY655B, GLY655E, GLY657B, GLY722E, HIS653B, HIS717E, ILE724E, LEU660E, LEU723E, LYS650B, LYS650E, LYS718E, PHE656B, PHE656E, SER686E, VAL659E, VAL720E, VAL721E
• B-F: ARG695B, ARG699B, ARG699F, ARG740F, ASP638F, ASP642F, ASP688B, GLU690B, GLU690F, GLY691B, ILE641F, LYS644F, SER737F, THR700F, THR739F, TRP694B, TRP694F, TYR639F, VAL640F, VAL687F, VAL689B, VAL689F, VAL738F
• B-G: ALA646B, ALA677G, ALA680G, ALA696B, ARG651B, ARG661G, ARG695B, ARG699G, ARG725B, ARG730B, ARG740G, ASN708B, ASN729B, ASP638G, ASP643B, ASP652B, ASP688G, ASP702G, GLN649B, GLN726B, GLU654B, GLU685G, GLY657G, GLY697B, GLY701G, GLY709B, GLY727B, GLY728B, HIS653B, ILE647B, ILE724B, LEU648B, LEU684G, LEU698G, LEU723B, LEU731B, LYS644B, LYS650B, LYS734B, LYS741G, MET733B, PHE656B, PHE658G, PHE672G, PHE678G, PHE703G, PRO676G, PRO679G, SER686G, SER737G, THR675G, THR700G, THR739G, TRP694G, TYR639G, TYR683G, VAL640G, VAL645B, VAL659G, VAL687G, VAL689G, VAL707B, VAL732B, VAL736G, VAL738G
• C-F: ARG695F, ASP638C, GLU690F, GLY691F, VAL640C, VAL689F
• C-G: ALA677C, ALA677G, ALA680C, ALA680G, ARG740C, ARG740G, ASN711C, ASN711G, ASP638C, ASP638G, ASP642C, ASP642G, ASP643C, ASP643G, GLU670C, GLU671C, GLU671G, ILE641C, ILE641G, ILE705C, ILE705G, LYS644C, LYS644G, LYS714C, LYS714G, LYS734C, LYS734G, LYS741C, LYS741G, PHE672C, PHE672G, PRO674C, PRO674G, PRO676C, PRO676G, PRO679C, PRO679G, SER637C, SER737C, SER737G, THR673C, THR673G, THR675C, THR675G, THR739C, THR739G, TYR639C, TYR639G, VAL640C, VAL640G, VAL645C, VAL645G, VAL713C, VAL713G, VAL735C, VAL736C, VAL736G, VAL738C, VAL738G
• D-E: ALA646D, ALA677E, ALA680E, ALA696D, ARG651D, ARG730D, ARG740E, ASN708D, ASN729D, ASP638E, ASP643D, ASP652D, GLN649D, GLN682E, GLN726D, GLU685E, GLU706D, GLY697D, GLY701E, GLY709D, GLY727D, GLY728D, ILE647D, LEU648D, LEU681E, LEU684E, LEU723D, LEU731D, LYS644D, LYS650D, LYS714E, LYS734D, MET733D, PHE678E, PHE703E, PRO674E, PRO676E, PRO679E, SER637E, THR675E, THR700E, TYR639E, TYR683E, VAL645D, VAL659E, VAL707D, VAL710D, VAL713E, VAL732D, VAL738E
• E-G: ARG651E, ARG725E, ARG725G, ASN729E, ASP652E, ASP688G, GLN726E, GLU654E, GLU685G, GLY655E, GLY655G, GLY657G, GLY728E, HIS653E, HIS717G, ILE724G, LEU660G, LYS650E, LYS718G, PHE656G, PHE658G, SER686G, THR700G, TRP694G, VAL659G, VAL687G, VAL689G, VAL721G
• F-G: ARG695F, ARG699F, ARG740G, ASP638G, ASP642G, ASP688F, GLU690F, GLY691F, ILE641G, LYS644G, LYS741G, SER737G, THR700F, THR739G, TRP694F, TYR639G, VAL640G, VAL687F, VAL689F, VAL738G
• F-H: ALA646F, ALA677H, ALA680H, ARG651F, ARG661H, ARG695F, ARG699H, ARG730F, ASN708F, ASN729F, ASP638H, ASP652F, ASP688H, ASP702H, GLN649F, GLN726F, GLU654F, GLU685H, GLY701H, GLY709F, GLY727F, GLY728F, ILE647F, LEU648F, LEU660H, LEU684H, LEU731F, LYS650F, LYS734F, MET733F, PHE672H, PHE678H, PHE703H, PRO676H, PRO679H, SER686H, SER737H, THR673H, THR675H, THR700H, THR739H, TRP694H, TYR639H, TYR683H, VAL640H, VAL645F, VAL659H, VAL687H, VAL689H, VAL707F, VAL710F, VAL732F, VAL738H
• G-H: GLU690G, VAL640H