FMO DATABASE

FMODB ID: YV482

Calculation Name: 1N7E-A-Xray372

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: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	95
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-591607.041764
FMO2-HF: Nuclear repulsion	557266.051261
FMO2-HF: Total energy	-34340.990503
FMO2-MP2: Total energy	-34442.885158

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:667:GLY)

Summations of interaction energy for fragment #1(A:667:GLY)

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.
2.634	4.315	-0.003	-0.842	-0.836	0.004

Interaction energy analysis for fragmet #1(A:667:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.089 / q_NPA : 0.048

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	669	ILE	0	0.046	0.028	3.852	0.425	2.106	-0.003	-0.842	-0.836	0.004
4	A	670	ILE	0	-0.046	-0.032	5.912	0.524	0.524	0.000	0.000	0.000	0.000
5	A	671	TYR	0	-0.047	-0.028	9.016	0.106	0.106	0.000	0.000	0.000	0.000
6	A	672	THR	0	0.000	-0.016	12.035	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	673	VAL	0	-0.004	0.015	15.824	0.020	0.020	0.000	0.000	0.000	0.000
8	A	674	GLU	-1	-0.862	-0.919	18.893	-0.204	-0.204	0.000	0.000	0.000	0.000
9	A	675	LEU	0	-0.026	-0.001	22.657	0.007	0.007	0.000	0.000	0.000	0.000
10	A	676	LYS	1	0.866	0.932	25.437	0.138	0.138	0.000	0.000	0.000	0.000
11	A	677	ARG	1	0.803	0.885	29.062	0.186	0.186	0.000	0.000	0.000	0.000
12	A	678	TYR	0	0.011	0.007	31.092	0.008	0.008	0.000	0.000	0.000	0.000
13	A	679	GLY	0	0.012	0.014	34.625	0.006	0.006	0.000	0.000	0.000	0.000
14	A	680	GLY	0	0.005	0.019	34.463	0.004	0.004	0.000	0.000	0.000	0.000
15	A	681	PRO	0	-0.007	-0.016	31.373	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	682	LEU	0	0.048	0.005	25.075	0.000	0.000	0.000	0.000	0.000	0.000
17	A	683	GLY	0	-0.006	-0.001	26.890	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	684	ILE	0	0.008	0.003	22.295	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	685	THR	0	-0.024	0.006	24.648	0.032	0.032	0.000	0.000	0.000	0.000
20	A	686	ILE	0	-0.009	-0.005	21.913	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	687	SER	0	-0.031	-0.024	22.667	0.037	0.037	0.000	0.000	0.000	0.000
22	A	688	GLY	0	0.040	0.024	22.203	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	689	THR	0	-0.040	-0.042	23.710	0.032	0.032	0.000	0.000	0.000	0.000
24	A	690	GLU	-1	-0.767	-0.873	25.974	-0.203	-0.203	0.000	0.000	0.000	0.000
25	A	691	GLU	-1	-0.859	-0.920	23.758	-0.180	-0.180	0.000	0.000	0.000	0.000
26	A	692	PRO	0	-0.014	-0.010	24.308	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	693	PHE	0	-0.073	-0.044	19.700	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	694	ASP	-1	-0.819	-0.877	19.445	-0.347	-0.347	0.000	0.000	0.000	0.000
29	A	695	PRO	0	-0.118	-0.049	16.529	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	696	ILE	0	0.060	0.021	18.457	0.012	0.012	0.000	0.000	0.000	0.000
31	A	697	ILE	0	-0.025	-0.010	16.377	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	698	ILE	0	0.015	-0.002	17.089	0.069	0.069	0.000	0.000	0.000	0.000
33	A	699	SER	0	0.042	0.016	19.844	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	700	SER	0	0.006	-0.019	22.380	0.009	0.009	0.000	0.000	0.000	0.000
35	A	701	LEU	0	-0.026	-0.008	21.214	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	702	THR	0	-0.043	-0.013	25.255	0.013	0.013	0.000	0.000	0.000	0.000
37	A	703	LYS	1	1.005	1.004	28.575	0.180	0.180	0.000	0.000	0.000	0.000
38	A	704	GLY	0	-0.037	-0.019	29.422	0.014	0.014	0.000	0.000	0.000	0.000
39	A	705	GLY	0	0.024	0.013	29.442	0.013	0.013	0.000	0.000	0.000	0.000
40	A	706	LEU	0	-0.005	-0.006	26.741	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	707	ALA	0	0.031	0.012	22.990	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	708	GLU	-1	-0.817	-0.895	23.179	-0.258	-0.258	0.000	0.000	0.000	0.000
43	A	709	ARG	1	0.855	0.913	24.111	0.172	0.172	0.000	0.000	0.000	0.000
44	A	710	THR	0	-0.037	-0.019	22.216	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	711	GLY	0	0.015	0.019	20.647	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	712	ALA	0	0.001	0.004	17.627	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	713	ILE	0	-0.024	-0.006	17.273	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	714	HIS	0	-0.019	-0.018	15.243	0.002	0.002	0.000	0.000	0.000	0.000
49	A	715	ILE	0	0.009	0.010	17.191	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	716	GLY	0	0.042	0.034	16.089	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	717	ASP	-1	-0.767	-0.846	12.678	-1.217	-1.217	0.000	0.000	0.000	0.000
52	A	718	ARG	1	0.943	0.972	12.745	0.941	0.941	0.000	0.000	0.000	0.000
53	A	719	ILE	0	0.023	0.019	14.545	-0.090	-0.090	0.000	0.000	0.000	0.000
54	A	720	LEU	0	-0.049	-0.031	11.941	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	721	ALA	0	-0.030	-0.017	16.553	0.054	0.054	0.000	0.000	0.000	0.000
56	A	722	ILE	0	0.029	0.020	19.459	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	723	ASN	0	0.041	0.007	22.563	0.004	0.004	0.000	0.000	0.000	0.000
58	A	724	SER	0	-0.017	-0.013	21.324	0.011	0.011	0.000	0.000	0.000	0.000
59	A	725	SER	0	-0.006	0.023	22.412	0.010	0.010	0.000	0.000	0.000	0.000
60	A	726	SER	0	-0.018	-0.023	19.812	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	727	LEU	0	0.032	0.001	19.329	0.022	0.022	0.000	0.000	0.000	0.000
62	A	728	LYS	1	0.909	0.951	16.654	0.220	0.220	0.000	0.000	0.000	0.000
63	A	729	GLY	0	0.019	0.018	19.418	0.030	0.030	0.000	0.000	0.000	0.000
64	A	730	LYS	1	0.812	0.907	22.302	0.210	0.210	0.000	0.000	0.000	0.000
65	A	731	PRO	0	0.033	0.044	23.455	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	732	LEU	0	0.025	-0.008	24.357	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	733	SER	0	-0.055	-0.066	26.108	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	734	GLU	-1	-0.816	-0.905	26.903	-0.167	-0.167	0.000	0.000	0.000	0.000
69	A	735	ALA	0	-0.002	0.002	23.729	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	736	ILE	0	-0.013	-0.013	25.470	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	737	HIS	0	0.009	0.011	28.424	0.005	0.005	0.000	0.000	0.000	0.000
72	A	738	LEU	0	0.023	0.003	24.919	0.008	0.008	0.000	0.000	0.000	0.000
73	A	739	LEU	0	-0.012	-0.004	24.214	0.003	0.003	0.000	0.000	0.000	0.000
74	A	740	GLN	0	-0.065	-0.036	27.949	0.013	0.013	0.000	0.000	0.000	0.000
75	A	741	MET	0	-0.018	0.002	31.269	0.011	0.011	0.000	0.000	0.000	0.000
76	A	742	ALA	0	-0.048	-0.010	27.959	0.008	0.008	0.000	0.000	0.000	0.000
77	A	743	GLY	0	0.036	0.031	29.874	0.004	0.004	0.000	0.000	0.000	0.000
78	A	744	GLU	-1	-0.803	-0.918	31.732	-0.139	-0.139	0.000	0.000	0.000	0.000
79	A	745	THR	0	-0.018	-0.004	27.358	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	746	VAL	0	0.011	0.006	24.216	0.002	0.002	0.000	0.000	0.000	0.000
81	A	747	THR	0	-0.017	-0.017	20.616	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	748	LEU	0	-0.013	-0.006	19.334	0.001	0.001	0.000	0.000	0.000	0.000
83	A	749	LYS	1	0.948	0.984	13.105	0.472	0.472	0.000	0.000	0.000	0.000
84	A	750	ILE	0	0.023	0.006	13.470	0.022	0.022	0.000	0.000	0.000	0.000
85	A	751	LYS	1	0.925	0.966	7.052	1.867	1.867	0.000	0.000	0.000	0.000
86	A	752	LYS	1	0.823	0.899	7.837	1.404	1.404	0.000	0.000	0.000	0.000
87	A	753	GLN	0	-0.080	-0.064	9.255	-0.156	-0.156	0.000	0.000	0.000	0.000
88	A	754	THR	0	-0.030	-0.029	6.391	-0.381	-0.381	0.000	0.000	0.000	0.000
89	A	755	ASP	-1	-0.870	-0.925	7.867	-0.997	-0.997	0.000	0.000	0.000	0.000
90	A	756	ALA	0	-0.047	-0.021	10.010	0.168	0.168	0.000	0.000	0.000	0.000
91	A	757	GLN	0	-0.032	-0.018	12.634	0.057	0.057	0.000	0.000	0.000	0.000
92	A	758	PRO	0	-0.013	-0.007	15.514	0.024	0.024	0.000	0.000	0.000	0.000
93	A	759	ALA	0	0.031	0.022	18.898	0.017	0.017	0.000	0.000	0.000	0.000
94	A	760	SER	0	-0.037	-0.031	20.621	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	761	SER	0	0.014	0.022	24.388	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:667:GLY)