3H06

crystal structure of the binding domain of the ampa subunit glur2 bound to the willardiine antagonist, ubp282

• Total interactions analyzed: 28
• Total true interactions: 19
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 55
  • Norm. En. per Res.: -3.1512
• Hub Node: G(6)

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
G-B	0.0	0.0	-0.1116	-0.1116	6	0	0	28	0	4	4
G-H	0.0	0.0	-0.0717	-0.0717	2	0	0	25	0	2	2
G-J	-67.3339	-22.5568	-192.306	-282.1967	108	11	5	9047	3	46	36
G-L	0.0	0.0	-0.0164	-0.0164	2	0	0	8	0	1	0
G-N	-3.1316	5.0589	-47.7506	-45.8232	59	2	0	2382	0	35	33
G-P	-2.888	-9.8216	-65.5232	-78.2328	37	0	0	2988	0	32	22
B-E	-25.4955	-45.7722	-102.049	-173.3167	55	10	1	5280	4	34	29
B-J	-7.3972	4.7822	-50.8521	-53.467	55	0	0	2566	0	33	36
B-P	-5.5297	0.8942	-52.5336	-57.1691	41	0	3	2398	0	12	9
E-H	0.0	0.0	-0.7804	-0.7804	11	0	0	95	0	5	6
E-J	0.0	0.0	-1.1905	-1.1905	8	0	0	154	0	7	3
E-P	-43.324	-30.2309	-252.434	-325.9889	124	10	5	11344	4	51	45
H-J	0.0	0.0	-0.0539	-0.0539	2	0	0	17	0	0	0
H-L	-38.1617	-12.2575	-216.461	-266.8801	125	13	6	10727	1	52	43
H-N	-7.6551	-12.9334	-62.6363	-83.2248	39	7	0	2824	1	29	21
H-P	0.0	-7.5953	-35.708	-43.3033	42	1	0	1792	0	32	26
J-P	0.0	0.0	-0.1464	-0.1464	4	0	0	23	0	2	2
L-N	0.0	0.0	-0.0484	-0.0484	3	0	0	16	0	3	1
N-P	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0

Interface residues

• G-B: ALA153G, GLU24B, GLU27B, LYS129G, LYS157G, MET25B
• G-H: LYS204G, LYS204H
• G-J: ALA223J, ALA233G, ALA233J, ALA237G, ALA237J, ARG149G, ARG149J, ARG96G, ARG96J, ASN214G, ASN232G, ASN232J, ASN235G, ASN235J, ASN242G, ASN242J, ASN252G, ASN252J, ASP101G, ASP101J, ASP216G, ASP216J, ASP248G, ASP248J, GLN244G, GLN244J, GLU243G, GLU243J, GLU97G, GLU97J, GLU98G, GLU98J, GLY219G, GLY219J, GLY221G, GLY221J, GLY245G, GLY245J, HIS46G, HIS46J, ILE100G, ILE100J, ILE152G, ILE152J, ILE222G, ILE222J, ILE92G, ILE92J, LEU109G, LEU109J, LEU215G, LEU215J, LEU236G, LEU236J, LEU239G, LEU239J, LEU241G, LEU241J, LEU247G, LEU247J, LEU94G, LEU94J, LYS104G, LYS104J, LYS151G, LYS151J, LYS218G, LYS218J, LYS226G, LYS226J, LYS240G, LYS240J, LYS249G, LYS249J, LYS251G, LYS251J, MET107G, MET107J, PHE102G, PHE102J, PHE106G, PHE106J, PHE146G, PHE146J, PHE155G, PHE155J, PRO105G, PRO105J, SER103G, SER103J, SER108G, SER108J, SER142G, SER142J, SER150G, SER150J, SER217G, SER217J, THR91G, THR91J, THR93G, THR93J, VAL238G, VAL238J, VAL95G, VAL95J, VAL99G, VAL99J
• G-L: LYS129L, MET25G
• G-N: ALA175G, ALA179N, ALA66G, ARG172G, ARG182N, ARG203N, ASN22G, ASN252N, ASN72G, ASP207N, ASP257N, ASP58G, ASP65G, ASP67G, CYS206N, CYS261N, GLU132N, GLU13G, GLU176G, GLU24G, GLU260N, GLY118N, GLY186N, GLY259N, GLY57G, GLY59G, GLY73G, HIS23G, ILE11G, ILE55G, LEU12G, LYS116N, LYS117N, LYS183N, LYS185N, LYS187N, LYS204G, LYS204N, LYS20G, LYS21G, LYS21N, LYS253N, LYS258N, LYS60G, MET18G, MET19G, MET209N, MET25G, PRO120N, PRO205G, PRO205N, SER14G, THR119N, THR173G, THR174G, THR68G, TYR256N, TYR32G, VAL56G
• G-P: ARG182G, ARG31P, ASN22P, ASN29P, ASP126G, ASP207G, CYS206G, GLU122G, GLU24P, GLU27P, GLU30P, GLY118G, GLY186G, GLY28P, HIS23P, ILE115G, ILE133G, LEU26P, LYS116G, LYS117G, LYS183G, LYS185G, LYS187G, LYS204G, LYS20P, LYS50P, LYS52P, MET209G, MET25P, PRO120G, PRO205G, SER184G, THR119G, THR208G, THR5P, TYR188G, TYR51P
• B-E: ALA63B, ALA63E, ALA66E, ARG148E, ARG149B, ARG149E, ARG64B, ARG64E, ARG96B, ARG96E, ASP101B, ASP101E, ASP65B, ASP65E, ASP67B, ASP67E, GLU145B, GLU145E, GLU97B, GLU97E, GLU98B, GLU98E, GLY141E, GLY227B, GLY227E, GLY62B, GLY76B, GLY76E, ILE100B, ILE100E, ILE70B, ILE70E, LEU94B, LEU94E, LYS226B, LYS226E, LYS69B, LYS69E, SER142B, SER142E, THR68B, THR68E, THR93B, TRP71B, TRP71E, TYR80B, TYR80E, VAL75B, VAL75E, VAL79B, VAL79E, VAL95B, VAL95E, VAL99B, VAL99E
• B-J: ALA175B, ALA179J, ALA66B, ARG172B, ARG182J, ASN22B, ASN252J, ASN72B, ASP207J, ASP257J, ASP58B, ASP65B, ASP67B, CYS206J, CYS261J, GLU132J, GLU176B, GLU24B, GLU260J, GLY118J, GLY186J, GLY259J, GLY57B, GLY59B, GLY73B, HIS23B, ILE11B, ILE55B, LEU12B, LYS116J, LYS117J, LYS183J, LYS185J, LYS187J, LYS204J, LYS20B, LYS21B, LYS253J, LYS258J, LYS60B, MET18B, MET19B, MET209J, MET25B, PRO120J, PRO205J, SER140B, SER14B, THR119J, THR173B, THR174B, THR68B, TYR256J, TYR32B, VAL56B
• B-P: ALA233P, ALA237P, ALA44P, ALA83B, ARG64B, ASN232P, ASP84B, CYS47P, GLN244P, GLU243P, GLU77B, GLY227B, GLY227P, GLY48P, GLY76B, GLY81B, HIS46P, ILE43P, ILE70B, LEU230P, LEU236P, LEU239P, LEU241P, LEU78B, LYS226B, LYS240P, LYS45P, LYS69B, LYS82B, PHE49P, PRO225B, SER228B, SER228P, SER229B, SER229P, THR68B, TRP71B, TYR80B, VAL234P, VAL79B, VAL99B
• E-H: ALA153E, GLU24H, GLU27H, GLY28H, ILE152E, LYS129E, LYS151E, LYS157E, LYS52H, MET25H, VAL154E
• E-J: ARG148E, ARG163E, GLN130J, GLU132J, LYS129J, LYS151E, PRO120J, THR131J
• E-P: ALA153P, ALA223E, ALA233E, ALA233P, ALA237E, ALA237P, ARG149E, ARG149P, ARG96E, ARG96P, ASN214E, ASN214P, ASN232E, ASN232P, ASN235E, ASN235P, ASN242E, ASN242P, ASN252E, ASN252P, ASP101E, ASP101P, ASP216E, ASP216P, ASP248E, ASP248P, ASP257E, GLN244E, GLN244P, GLU145E, GLU145P, GLU243E, GLU243P, GLU97E, GLU97P, GLU98E, GLU98P, GLY213E, GLY213P, GLY219E, GLY219P, GLY221E, GLY221P, GLY245E, GLY245P, HIS46P, ILE100E, ILE100P, ILE152E, ILE152P, ILE222E, ILE222P, ILE92E, ILE92P, LEU109E, LEU109P, LEU215E, LEU215P, LEU236E, LEU236P, LEU239E, LEU239P, LEU241E, LEU241P, LEU246E, LEU246P, LEU247E, LEU247P, LEU250E, LEU94E, LEU94P, LYS104E, LYS104P, LYS151E, LYS151P, LYS210E, LYS210P, LYS218E, LYS218P, LYS226E, LYS226P, LYS240E, LYS240P, LYS249E, LYS249P, LYS251E, LYS251P, LYS253E, MET107E, MET107P, PHE102E, PHE102P, PHE106E, PHE106P, PHE146E, PHE146P, PHE155E, PHE155P, PRO105E, PRO105P, SER103E, SER103P, SER108E, SER108P, SER142E, SER142P, SER150E, SER150P, SER217E, SER217P, THR91E, THR91P, THR93E, THR93P, TYR220E, TYR256E, VAL154E, VAL154P, VAL238E, VAL238P, VAL95E, VAL95P, VAL99E, VAL99P
• H-J: LYS129J, MET25H
• H-L: ALA153L, ALA233H, ALA233L, ALA237H, ALA237L, ARG148L, ARG149H, ARG149L, ARG96H, ARG96L, ASN214H, ASN214L, ASN232H, ASN232L, ASN235H, ASN235L, ASN242H, ASN242L, ASN252H, ASN252L, ASP101H, ASP101L, ASP216H, ASP216L, ASP248H, ASP248L, ASP257H, ASP257L, GLN244H, GLN244L, GLU145H, GLU145L, GLU243H, GLU243L, GLU97H, GLU97L, GLU98H, GLU98L, GLY213H, GLY213L, GLY219H, GLY219L, GLY221H, GLY221L, GLY245H, GLY245L, HIS46H, HIS46L, ILE100H, ILE100L, ILE152H, ILE152L, ILE222L, ILE92H, ILE92L, LEU109H, LEU109L, LEU215H, LEU215L, LEU236H, LEU236L, LEU239H, LEU239L, LEU241H, LEU241L, LEU246H, LEU246L, LEU247H, LEU247L, LEU250H, LEU250L, LEU94H, LEU94L, LYS104H, LYS104L, LYS151H, LYS151L, LYS210H, LYS210L, LYS218H, LYS218L, LYS226H, LYS226L, LYS240H, LYS240L, LYS249H, LYS249L, LYS251H, LYS251L, LYS253H, LYS253L, MET107H, MET107L, PHE102H, PHE102L, PHE106H, PHE106L, PHE146H, PHE146L, PHE155H, PHE155L, PRO105H, PRO105L, SER103H, SER103L, SER108H, SER108L, SER142H, SER142L, SER150H, SER150L, SER217H, SER217L, THR91H, THR91L, THR93H, THR93L, TYR256H, VAL154L, VAL238H, VAL238L, VAL95H, VAL95L, VAL99H, VAL99L
• H-N: ARG182H, ARG31N, ASN22N, ASN29N, ASP126H, ASP207H, CYS206H, CYS261H, GLU122H, GLU132H, GLU24N, GLU27N, GLU30N, GLY118H, GLY186H, GLY28N, HIS23N, ILE115H, ILE121H, LEU26N, LYS116H, LYS117H, LYS183H, LYS185H, LYS187H, LYS204H, LYS20N, LYS50N, LYS52N, MET209H, MET25N, PRO120H, PRO205H, SER184H, THR119H, THR208H, THR5N, TYR188H, TYR51N
• H-P: ALA175H, ALA179P, ALA66H, ARG172H, ARG31H, ASN22H, ASN252P, ASP207P, ASP257P, ASP58H, ASP65H, ASP67H, CYS206P, CYS261P, GLU13H, GLU24H, GLU260P, GLY118P, GLY259P, GLY57H, GLY59H, HIS23H, ILE55H, LEU12H, LYS116P, LYS117P, LYS183P, LYS185P, LYS204P, LYS249P, LYS253P, LYS258P, LYS60H, MET19H, MET209P, MET25H, PRO205P, SER14H, THR173H, TYR256P, TYR32H, VAL56H
• J-P: GLN244P, GLU122J, LYS45P, PRO120J
• L-N: GLU122L, LYS45N, PRO120L
• N-P: LYS21N, MET25P