FMO DATABASE

FMODB ID: PGY81

Calculation Name: 1N7E-A-Xray30

Preferred Name: Glutamate receptor-interacting protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1N7E

Chain ID: A

ChEMBL ID: CHEMBL2366484

UniProt ID: P97879

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-756725.915007
FMO2-HF: Nuclear repulsion	716380.144459
FMO2-HF: Total energy	-40345.770548
FMO2-MP2: Total energy	-40463.110756

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:666:ACE)

Summations of interaction energy for fragment #1(A:666:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
2.438	3.121	-0.01	-0.338	-0.335	0.001

Interaction energy analysis for fragmet #1(A:666:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	668	ALA	0	-0.026	-0.012	3.852	1.221	1.904	-0.010	-0.338	-0.335	0.001
4	A	669	ILE	0	0.025	0.018	6.094	0.011	0.011	0.000	0.000	0.000	0.000
5	A	670	ILE	0	-0.014	-0.022	9.001	0.101	0.101	0.000	0.000	0.000	0.000
6	A	671	TYR	0	-0.003	-0.008	12.575	0.000	0.000	0.000	0.000	0.000	0.000
7	A	672	THR	0	-0.003	-0.016	15.179	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	673	VAL	0	-0.008	0.018	18.963	0.011	0.011	0.000	0.000	0.000	0.000
9	A	674	GLU	-1	-0.846	-0.916	21.626	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	675	LEU	0	-0.009	-0.004	25.018	0.008	0.008	0.000	0.000	0.000	0.000
11	A	676	LYS	1	0.986	1.006	27.743	0.021	0.021	0.000	0.000	0.000	0.000
12	A	677	ARG	1	0.801	0.914	31.509	0.043	0.043	0.000	0.000	0.000	0.000
13	A	678	TYR	0	0.049	0.003	33.305	0.002	0.002	0.000	0.000	0.000	0.000
14	A	679	GLY	0	0.038	0.035	36.877	0.002	0.002	0.000	0.000	0.000	0.000
15	A	680	GLY	0	0.018	0.014	36.517	0.001	0.001	0.000	0.000	0.000	0.000
16	A	681	PRO	0	-0.007	-0.009	33.246	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	682	LEU	0	0.081	0.031	27.428	0.003	0.003	0.000	0.000	0.000	0.000
18	A	683	GLY	0	-0.001	0.013	29.006	0.003	0.003	0.000	0.000	0.000	0.000
19	A	684	ILE	0	0.041	0.020	24.269	0.004	0.004	0.000	0.000	0.000	0.000
20	A	685	THR	0	-0.040	-0.014	26.612	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	686	ILE	0	-0.028	-0.016	24.229	0.000	0.000	0.000	0.000	0.000	0.000
22	A	687	SER	0	-0.016	-0.020	24.314	0.007	0.007	0.000	0.000	0.000	0.000
23	A	688	GLY	0	0.027	0.008	24.319	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	689	THR	0	-0.020	-0.030	25.834	0.008	0.008	0.000	0.000	0.000	0.000
25	A	690	GLU	-1	-0.766	-0.893	28.341	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	691	GLU	-1	-0.828	-0.871	26.686	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	692	PRO	0	-0.011	-0.002	26.638	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	693	PHE	0	-0.010	-0.014	22.120	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	694	ASP	-1	-0.752	-0.804	21.869	-0.105	-0.105	0.000	0.000	0.000	0.000
30	A	695	PRO	0	-0.080	-0.031	18.630	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	696	ILE	0	0.016	0.024	20.609	0.018	0.018	0.000	0.000	0.000	0.000
32	A	697	ILE	0	-0.014	-0.014	17.988	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	698	ILE	0	0.011	0.017	19.233	0.009	0.009	0.000	0.000	0.000	0.000
34	A	699	SER	0	0.034	0.004	21.213	0.004	0.004	0.000	0.000	0.000	0.000
35	A	700	SER	0	0.068	0.023	23.727	0.009	0.009	0.000	0.000	0.000	0.000
36	A	701	LEU	0	-0.022	0.009	22.759	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	702	THR	0	-0.031	-0.001	26.798	0.003	0.003	0.000	0.000	0.000	0.000
38	A	703	LYS	1	1.038	1.027	29.976	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	704	GLY	0	-0.031	-0.009	30.722	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	705	GLY	0	-0.005	-0.012	30.903	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	706	LEU	0	-0.005	-0.010	28.786	0.003	0.003	0.000	0.000	0.000	0.000
42	A	707	ALA	0	0.029	0.008	24.998	0.002	0.002	0.000	0.000	0.000	0.000
43	A	708	GLU	-1	-0.805	-0.898	25.105	0.022	0.022	0.000	0.000	0.000	0.000
44	A	709	ARG	1	0.892	0.949	26.008	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	710	THR	0	-0.028	-0.010	24.421	0.002	0.002	0.000	0.000	0.000	0.000
46	A	711	GLY	0	0.043	0.030	22.873	0.004	0.004	0.000	0.000	0.000	0.000
47	A	712	ALA	0	-0.027	-0.015	19.715	0.008	0.008	0.000	0.000	0.000	0.000
48	A	713	ILE	0	-0.060	-0.008	19.440	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	714	HIS	0	0.006	0.010	16.987	0.024	0.024	0.000	0.000	0.000	0.000
50	A	715	ILE	0	-0.015	0.012	18.767	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	716	GLY	0	0.018	0.022	17.165	0.015	0.015	0.000	0.000	0.000	0.000
52	A	717	ASP	-1	-0.715	-0.822	14.315	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	718	ARG	1	0.934	0.967	15.126	0.201	0.201	0.000	0.000	0.000	0.000
54	A	719	ILE	0	0.021	0.007	17.199	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	720	LEU	0	-0.035	-0.027	14.924	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	721	ALA	0	-0.021	-0.012	19.472	0.000	0.000	0.000	0.000	0.000	0.000
57	A	722	ILE	0	0.045	0.028	22.630	0.004	0.004	0.000	0.000	0.000	0.000
58	A	723	ASN	0	0.033	0.021	25.601	0.000	0.000	0.000	0.000	0.000	0.000
59	A	724	SER	0	-0.013	-0.032	24.957	0.000	0.000	0.000	0.000	0.000	0.000
60	A	725	SER	0	-0.043	0.001	26.018	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	726	SER	0	-0.021	-0.036	22.875	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	727	LEU	0	0.067	0.027	22.525	0.011	0.011	0.000	0.000	0.000	0.000
63	A	728	LYS	1	0.935	0.987	20.876	0.209	0.209	0.000	0.000	0.000	0.000
64	A	729	GLY	0	0.030	0.007	22.920	0.008	0.008	0.000	0.000	0.000	0.000
65	A	730	LYS	1	0.791	0.897	25.221	0.107	0.107	0.000	0.000	0.000	0.000
66	A	731	PRO	0	0.009	0.051	26.156	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	732	LEU	0	0.040	-0.001	26.710	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	733	SER	0	-0.021	-0.020	28.514	0.001	0.001	0.000	0.000	0.000	0.000
69	A	734	GLU	-1	-0.767	-0.861	29.400	-0.065	-0.065	0.000	0.000	0.000	0.000
70	A	735	ALA	0	-0.005	0.002	26.518	0.000	0.000	0.000	0.000	0.000	0.000
71	A	736	ILE	0	0.002	-0.003	28.336	0.003	0.003	0.000	0.000	0.000	0.000
72	A	737	HIS	0	0.088	0.083	31.114	0.006	0.006	0.000	0.000	0.000	0.000
73	A	738	LEU	0	0.013	0.006	28.015	0.003	0.003	0.000	0.000	0.000	0.000
74	A	739	LEU	0	0.007	0.007	27.061	0.002	0.002	0.000	0.000	0.000	0.000
75	A	740	GLN	0	-0.087	-0.087	30.938	0.006	0.006	0.000	0.000	0.000	0.000
76	A	741	MET	0	0.026	0.062	33.963	0.003	0.003	0.000	0.000	0.000	0.000
77	A	742	ALA	0	-0.089	-0.042	31.047	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	743	GLY	0	0.039	0.036	33.159	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	744	GLU	-1	-0.960	-1.000	34.212	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	745	THR	0	-0.044	-0.028	30.355	0.001	0.001	0.000	0.000	0.000	0.000
81	A	746	VAL	0	-0.026	-0.013	26.976	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	747	THR	0	0.016	0.021	23.598	0.001	0.001	0.000	0.000	0.000	0.000
83	A	748	LEU	0	-0.018	-0.006	21.943	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	749	LYS	1	0.942	0.990	16.905	0.246	0.246	0.000	0.000	0.000	0.000
85	A	750	ILE	0	0.005	-0.002	15.445	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	751	LYS	1	0.926	0.971	10.409	0.547	0.547	0.000	0.000	0.000	0.000
87	A	752	LYS	1	0.801	0.895	9.782	0.037	0.037	0.000	0.000	0.000	0.000
88	A	753	GLN	0	0.001	0.028	10.645	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	754	THR	0	-0.030	-0.023	7.603	0.009	0.009	0.000	0.000	0.000	0.000
90	A	755	ASP	-1	-0.919	-0.960	7.088	0.249	0.249	0.000	0.000	0.000	0.000
91	A	756	ALA	0	-0.028	0.003	10.170	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	757	GLN	0	0.016	0.004	13.327	0.034	0.034	0.000	0.000	0.000	0.000
93	A	758	PRO	0	-0.008	-0.009	16.071	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	759	ALA	0	0.023	0.021	19.211	0.013	0.013	0.000	0.000	0.000	0.000
95	A	760	SER	0	-0.035	-0.029	20.856	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	761	SER	-1	-0.950	-0.962	24.514	0.004	0.004	0.000	0.000	0.000	0.000
97	A	1	HOH	0	-0.008	-0.012	28.143	0.000	0.000	0.000	0.000	0.000	0.000
98	A	2	HOH	0	-0.005	-0.021	16.991	0.003	0.003	0.000	0.000	0.000	0.000
99	A	3	HOH	0	-0.036	-0.036	31.909	0.000	0.000	0.000	0.000	0.000	0.000
100	A	4	HOH	0	-0.021	-0.024	22.311	0.004	0.004	0.000	0.000	0.000	0.000
101	A	5	HOH	0	-0.011	-0.014	24.104	0.005	0.005	0.000	0.000	0.000	0.000
102	A	6	HOH	0	-0.035	-0.037	22.631	0.002	0.002	0.000	0.000	0.000	0.000
103	A	7	HOH	0	0.018	0.006	29.612	0.000	0.000	0.000	0.000	0.000	0.000
104	A	8	HOH	0	-0.030	-0.018	11.458	0.031	0.031	0.000	0.000	0.000	0.000
105	A	9	HOH	0	-0.029	-0.022	20.322	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	10	HOH	0	-0.038	-0.023	34.101	0.001	0.001	0.000	0.000	0.000	0.000
107	A	11	HOH	0	-0.060	-0.041	33.730	0.000	0.000	0.000	0.000	0.000	0.000
108	A	12	HOH	0	-0.001	0.003	9.210	0.074	0.074	0.000	0.000	0.000	0.000
109	A	13	HOH	0	0.019	0.018	23.331	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	14	HOH	0	-0.072	-0.059	33.746	0.000	0.000	0.000	0.000	0.000	0.000
111	A	15	HOH	0	-0.010	-0.023	7.859	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	16	HOH	0	-0.011	-0.018	27.589	0.003	0.003	0.000	0.000	0.000	0.000
113	A	17	HOH	0	0.011	0.002	32.411	0.001	0.001	0.000	0.000	0.000	0.000
114	A	18	HOH	0	0.028	0.020	14.369	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	19	HOH	0	0.020	0.012	27.796	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	20	HOH	0	0.029	0.009	20.585	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	21	HOH	0	-0.028	-0.041	36.898	0.000	0.000	0.000	0.000	0.000	0.000
118	A	22	HOH	0	-0.032	-0.053	23.899	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	24	HOH	0	-0.031	-0.036	19.301	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	25	HOH	0	-0.049	-0.031	25.752	0.000	0.000	0.000	0.000	0.000	0.000
121	A	27	HOH	0	0.000	-0.005	25.404	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	28	HOH	0	-0.017	-0.013	35.956	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	29	HOH	0	-0.019	-0.003	21.605	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	32	HOH	0	0.002	0.009	29.344	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	33	HOH	0	-0.042	-0.033	33.668	0.001	0.001	0.000	0.000	0.000	0.000
126	A	34	HOH	0	0.027	0.020	31.570	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	35	HOH	0	-0.020	-0.014	20.119	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	36	HOH	0	-0.032	-0.024	10.517	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	37	HOH	0	0.013	0.003	25.878	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	38	HOH	0	-0.010	-0.003	24.242	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	39	HOH	0	-0.002	-0.010	31.632	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	41	HOH	0	-0.005	0.001	21.795	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	42	HOH	0	-0.009	-0.008	30.058	0.001	0.001	0.000	0.000	0.000	0.000
134	A	43	HOH	0	-0.034	-0.031	32.672	0.000	0.000	0.000	0.000	0.000	0.000
135	A	44	HOH	0	-0.070	-0.037	27.278	0.003	0.003	0.000	0.000	0.000	0.000
136	A	45	HOH	0	-0.032	-0.019	22.052	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	46	HOH	0	-0.038	-0.027	29.389	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	47	HOH	0	0.041	0.042	33.125	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	49	HOH	0	0.037	0.023	27.000	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	50	HOH	0	0.002	0.011	31.024	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	51	HOH	0	0.023	0.019	27.142	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	54	HOH	0	0.030	0.022	28.401	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	55	HOH	0	0.008	0.004	20.318	0.000	0.000	0.000	0.000	0.000	0.000
144	A	56	HOH	0	-0.008	-0.018	17.909	0.004	0.004	0.000	0.000	0.000	0.000
145	A	57	HOH	0	0.013	0.013	21.407	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	59	HOH	0	-0.030	-0.015	27.612	0.001	0.001	0.000	0.000	0.000	0.000
147	A	60	HOH	0	0.050	0.029	37.331	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	61	HOH	0	-0.009	-0.010	14.307	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	63	HOH	0	-0.017	-0.035	30.469	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	64	HOH	0	0.023	0.006	34.485	0.000	0.000	0.000	0.000	0.000	0.000
151	A	65	HOH	0	-0.001	0.013	29.089	0.000	0.000	0.000	0.000	0.000	0.000
152	A	67	HOH	0	-0.025	-0.013	24.756	0.003	0.003	0.000	0.000	0.000	0.000
153	A	68	HOH	0	-0.015	-0.009	33.325	0.001	0.001	0.000	0.000	0.000	0.000
154	A	69	HOH	0	-0.041	-0.024	28.654	0.000	0.000	0.000	0.000	0.000	0.000
155	A	74	HOH	0	0.007	0.004	29.699	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	75	HOH	0	0.030	0.007	11.806	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	80	HOH	0	0.026	0.022	34.054	0.000	0.000	0.000	0.000	0.000	0.000
158	A	81	HOH	0	-0.033	-0.019	16.617	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	82	HOH	0	-0.033	-0.019	40.652	0.000	0.000	0.000	0.000	0.000	0.000
160	A	84	HOH	0	-0.040	-0.045	29.058	0.003	0.003	0.000	0.000	0.000	0.000
161	A	85	HOH	0	0.000	-0.023	23.242	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	86	HOH	0	0.013	0.028	24.698	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	89	HOH	0	-0.013	-0.011	31.289	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	93	HOH	0	-0.031	-0.024	15.329	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	98	HOH	0	0.020	0.013	18.598	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	100	HOH	0	-0.043	-0.031	25.981	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	107	HOH	0	-0.015	-0.009	26.833	0.001	0.001	0.000	0.000	0.000	0.000
168	A	111	HOH	0	0.028	0.017	22.101	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	116	HOH	0	-0.018	-0.007	36.173	0.001	0.001	0.000	0.000	0.000	0.000
170	A	123	HOH	0	0.025	0.022	31.196	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	125	HOH	0	-0.022	-0.025	18.229	0.005	0.005	0.000	0.000	0.000	0.000
172	A	134	HOH	0	-0.020	-0.022	24.946	0.002	0.002	0.000	0.000	0.000	0.000
173	A	137	HOH	0	-0.015	-0.013	28.856	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:666:ACE)