3B7D

crystal structure of the glur2 ligand binding core (hs1s2j) in complex with cnqx at 2.5 a resolution

• Total interactions analyzed: 28
• Total true interactions: 17
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 110
  • Norm. En. per Res.: -2.3011
• 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	-49.0235	-2.0478	-202.054	-253.1252	110	6	6	9506	4	44	35
A-C	0.0	0.0	-0.0014	-0.0014	2	0	0	1	0	0	0
A-D	0.0	-12.7975	-92.4341	-105.2316	60	3	0	4277	0	20	29
A-H	0.0	0.0	-0.067	-0.067	4	0	0	35	0	3	4
B-C	0.0	-15.1013	-33.6015	-48.7028	41	0	0	1968	2	19	22
B-D	0.0	0.0	-0.1179	-0.1179	3	0	0	12	0	0	0
B-E	0.0	0.0	455.887	455.887	49	33	0	1212	0	17	16
B-F	0.0	0.0	-0.0024	-0.0024	2	0	0	1	0	0	0
B-H	0.0	0.0	-4.3957	-4.3957	10	0	0	253	0	3	9
C-D	-39.2796	0.9734	-195.876	-234.1821	110	5	5	9383	4	45	38
C-E	0.0	0.0	-0.1884	-0.1884	6	0	0	78	0	2	5
D-E	0.0	0.0	-0.0014	-0.0014	2	0	0	4	0	2	2
E-F	-42.1148	-1.8506	-198.25	-242.2154	108	6	6	9489	4	45	38
E-H	-7.7183	-8.6481	-75.58	-91.9465	55	2	0	3828	1	20	27
F-G	0.0	-3.0205	-33.438	-36.4585	39	0	0	1966	0	19	22
F-H	0.0	0.0	-0.1232	-0.1232	3	0	0	12	0	0	0
G-H	-41.4501	2.3544	-195.175	-234.2707	109	5	6	9367	4	44	36

Interface residues

• A-B: ALA223A, ALA223B, ALA233A, ALA233B, ALA237A, ALA237B, ARG149A, ARG149B, ARG96A, ARG96B, ASN232A, ASN232B, ASN235A, ASN235B, ASN242A, ASN242B, ASN252A, ASP101A, ASP101B, ASP216A, ASP216B, ASP248A, ASP248B, GLN244A, GLN244B, GLU145A, GLU145B, GLU243A, GLU243B, GLU97A, GLU97B, GLU98A, GLU98B, GLY219A, GLY219B, GLY221A, GLY221B, GLY245A, GLY245B, HIS46A, HIS46B, ILE100A, ILE100B, ILE152A, ILE152B, ILE222A, ILE222B, ILE92A, ILE92B, LEU109A, LEU109B, LEU215A, LEU215B, LEU236A, LEU236B, LEU239A, LEU239B, LEU241A, LEU241B, LEU246A, LEU246B, LEU247A, LEU247B, LEU94A, LEU94B, LYS104A, LYS104B, LYS151A, LYS151B, LYS218A, LYS218B, LYS226A, LYS226B, LYS240A, LYS240B, LYS249A, LYS249B, LYS251A, LYS251B, MET107A, MET107B, PHE102A, PHE102B, PHE106A, PHE106B, PHE146A, PHE146B, PHE155B, PRO105A, PRO105B, SER103A, SER103B, SER108A, SER108B, SER142B, SER150A, SER150B, SER217A, SER217B, THR91A, THR91B, THR93A, THR93B, TYR220B, VAL238A, VAL238B, VAL95A, VAL95B, VAL99A, VAL99B
• A-C: ASN232A, GLU122C
• A-D: ALA83A, ARG182D, ARG64A, ARG96A, ASP101A, ASP126D, ASP207D, ASP84A, CYS206D, CYS261D, GLU122D, GLU132D, GLU201D, GLU260D, GLU77A, GLU97A, GLU98A, GLY118D, GLY186D, GLY212D, GLY227A, GLY231A, GLY76A, GLY81A, ILE100A, ILE115D, ILE121D, ILE133D, ILE70A, LEU230A, LEU78A, LYS116D, LYS117D, LYS183D, LYS185D, LYS187D, LYS204D, LYS210D, LYS226A, LYS4A, LYS69A, LYS82A, MET209D, PRO120D, PRO205D, PRO225A, SER184D, SER228A, SER229A, THR119D, THR224A, THR68A, TRP71A, TYR188D, TYR80A, VAL211D, VAL6A, VAL75A, VAL79A, VAL99A
• A-H: ASN22H, LYS129A, LYS21H, MET25H
• B-C: ALA83B, ARG64B, ASP207C, ASP67B, ASP84B, CYS206C, CYS261C, GLN130C, GLU122C, GLU132C, GLU260C, GLU77B, GLY118C, GLY186C, GLY227B, GLY259C, GLY81B, ILE133C, ILE70B, LEU78B, LYS116C, LYS117C, LYS185C, LYS187C, LYS204C, LYS226B, LYS4B, LYS69B, LYS82B, MET209C, PRO120C, PRO205C, PRO225B, SER184C, THR119C, THR208C, THR68B, TRP71B, TYR80B, VAL79B, VAL99B
• B-D: ASN232B, ASP126D, GLU122D
• B-E: ALA237E, ALA44B, ARG31E, ASN235E, ASN242E, ASP58E, CYS47B, GLU24E, GLU27B, GLU27E, GLU30B, GLY221E, GLY28E, GLY48B, GLY57E, HIS23E, HIS46B, HIS4B, ILE222E, ILE43E, ILE70E, ILE92E, LEU12E, LEU239E, LEU241E, LEU247E, LEU26B, LEU26E, LEU39E, LYS104E, LYS20B, LYS45B, LYS4B, LYS50B, LYS52E, LYS82E, MET107E, MET19E, MET25B, MET25E, PHE106E, PHE49B, PRO105E, SER103E, THR68E, TYR220E, TYR35E, VAL234E, VAL238E
• B-F: HIS4B, LYS104F
• B-H: ASN22B, LEU26B, LYS183H, LYS185H, LYS187H, LYS20B, LYS21B, LYS258B, MET25B, SER184H
• C-D: ALA153C, ALA233C, ALA233D, ALA237C, ALA237D, ARG149C, ARG149D, ARG96C, ARG96D, ASN214C, ASN232C, ASN232D, ASN235C, ASN235D, ASN242C, ASN242D, ASN252C, ASP101C, ASP101D, ASP216C, ASP216D, ASP248C, ASP248D, GLN244C, GLN244D, GLU145C, GLU145D, GLU243C, GLU243D, GLU97C, GLU97D, GLU98C, GLU98D, GLY219C, GLY219D, GLY221C, GLY221D, GLY245C, GLY245D, HIS46C, HIS46D, ILE100C, ILE100D, ILE152C, ILE152D, ILE222C, ILE222D, ILE92C, ILE92D, LEU109C, LEU109D, LEU215C, LEU215D, LEU236C, LEU236D, LEU239C, LEU239D, LEU241C, LEU241D, LEU246C, LEU246D, LEU247C, LEU247D, LEU94C, LEU94D, LYS104C, LYS104D, LYS151C, LYS151D, LYS218C, LYS218D, LYS226C, LYS226D, LYS240C, LYS240D, LYS249C, LYS249D, MET107C, MET107D, PHE102C, PHE102D, PHE106C, PHE106D, PHE146C, PHE146D, PHE155C, PHE155D, PRO105C, PRO105D, SER103C, SER103D, SER108C, SER108D, SER142D, SER150C, SER150D, SER217C, SER217D, THR91C, THR91D, THR93C, THR93D, TYR220C, TYR220D, VAL238C, VAL238D, VAL95C, VAL95D, VAL99C, VAL99D
• C-E: ASN22C, LEU26C, LYS183E, LYS185E, LYS20C, MET25C
• D-E: LYS129D, MET25E
• E-F: ALA233E, ALA233F, ALA237E, ALA237F, ARG149E, ARG149F, ARG96E, ARG96F, ASN214E, ASN232E, ASN232F, ASN235E, ASN235F, ASN242E, ASN242F, ASN252E, ASP101E, ASP101F, ASP216E, ASP216F, ASP248E, ASP248F, GLN244E, GLN244F, GLU145E, GLU145F, GLU243E, GLU243F, GLU97E, GLU97F, GLU98E, GLU98F, GLY219E, GLY219F, GLY221E, GLY221F, GLY245E, GLY245F, HIS46E, HIS46F, ILE100E, ILE100F, ILE152E, ILE152F, ILE222E, ILE222F, ILE92E, ILE92F, LEU109E, LEU109F, LEU215E, LEU215F, LEU236E, LEU236F, LEU239E, LEU239F, LEU241E, LEU241F, LEU246E, LEU246F, LEU247E, LEU247F, LEU94E, LEU94F, LYS104E, LYS104F, LYS151E, LYS151F, LYS218E, LYS218F, LYS226E, LYS226F, LYS240E, LYS240F, LYS249E, LYS249F, MET107E, MET107F, PHE102E, PHE102F, PHE106E, PHE106F, PHE146E, PHE146F, PHE155E, PHE155F, PRO105E, PRO105F, SER103E, SER103F, SER108E, SER108F, SER142E, SER142F, SER150E, SER150F, SER217E, SER217F, THR91E, THR91F, THR93E, THR93F, VAL238E, VAL238F, VAL95E, VAL95F, VAL99E, VAL99F
• E-H: ALA83E, ARG64E, ARG96E, ASP101E, ASP126H, ASP207H, ASP84E, CYS206H, CYS261H, GLN130H, GLU122H, GLU132H, GLU260H, GLU77E, GLU97E, GLU98E, GLY118H, GLY186H, GLY227E, GLY76E, GLY81E, ILE100E, ILE115H, ILE121H, ILE133H, ILE70E, LEU230E, LEU78E, LYS116H, LYS117H, LYS185H, LYS187H, LYS204H, LYS210H, LYS226E, LYS4E, LYS69E, LYS82E, MET209H, PRO120H, PRO205H, PRO225E, SER184H, SER228E, SER229E, THR119H, THR224E, THR68E, TRP71E, TYR80E, VAL211H, VAL6E, VAL75E, VAL79E, VAL99E
• F-G: ALA83F, ARG64F, ASP207G, ASP67F, ASP84F, CYS206G, CYS261G, GLU132G, GLU260G, GLU77F, GLY118G, GLY186G, GLY227F, GLY259G, GLY81F, ILE70F, LEU78F, LYS116G, LYS117G, LYS185G, LYS187G, LYS204G, LYS226F, LYS4F, LYS69F, LYS82F, MET209G, PRO120G, PRO205G, PRO225F, SER184G, SER228F, THR119G, THR208G, THR68F, TRP71F, TYR80F, VAL79F, VAL99F
• F-H: ASN232F, ASP126H, GLU122H
• G-H: ALA233G, ALA233H, ALA237G, ALA237H, ARG149G, ARG149H, ARG96G, ARG96H, ASN214G, ASN232G, ASN232H, ASN235G, ASN235H, ASN242G, ASN242H, ASN252G, ASP101G, ASP101H, ASP216G, ASP216H, ASP248G, ASP248H, GLN244G, GLN244H, GLU145G, GLU145H, GLU243G, GLU243H, GLU97G, GLU97H, GLU98G, GLU98H, GLY219G, GLY219H, GLY221G, GLY221H, GLY245G, GLY245H, HIS46G, HIS46H, ILE100G, ILE100H, ILE152G, ILE152H, ILE222G, ILE222H, ILE92G, ILE92H, LEU109G, LEU109H, LEU215G, LEU215H, LEU236G, LEU236H, LEU239G, LEU239H, LEU241G, LEU241H, LEU246G, LEU246H, LEU247G, LEU247H, LEU94G, LEU94H, LYS104G, LYS104H, LYS151G, LYS151H, LYS218G, LYS218H, LYS226G, LYS226H, LYS240G, LYS240H, LYS249G, LYS249H, LYS251G, MET107G, MET107H, PHE102G, PHE102H, PHE106G, PHE106H, PHE146G, PHE146H, PHE155G, PHE155H, PRO105G, PRO105H, SER103G, SER103H, SER108G, SER108H, SER142H, SER150G, SER150H, SER217G, SER217H, THR91G, THR91H, THR93G, THR93H, TYR220H, VAL238G, VAL238H, VAL95G, VAL95H, VAL99G, VAL99H