FMO DATABASE

FMODB ID: 5J41Z

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-591459.439762
FMO2-HF: Nuclear repulsion	557118.671945
FMO2-HF: Total energy	-34340.767817
FMO2-MP2: Total energy	-34442.687418

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.
1.328	3.189	-0.007	-0.991	-0.862	0.006

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 : 0.072 / q_NPA : 0.041

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	0.058	0.030	3.805	-0.481	1.380	-0.007	-0.991	-0.862	0.006
4	A	670	ILE	0	-0.040	-0.031	6.371	0.562	0.562	0.000	0.000	0.000	0.000
5	A	671	TYR	0	-0.037	-0.013	9.326	0.082	0.082	0.000	0.000	0.000	0.000
6	A	672	THR	0	-0.003	-0.019	12.392	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	673	VAL	0	-0.007	0.011	16.075	0.018	0.018	0.000	0.000	0.000	0.000
8	A	674	GLU	-1	-0.887	-0.944	19.175	-0.209	-0.209	0.000	0.000	0.000	0.000
9	A	675	LEU	0	-0.038	-0.010	22.783	0.006	0.006	0.000	0.000	0.000	0.000
10	A	676	LYS	1	0.882	0.934	25.474	0.153	0.153	0.000	0.000	0.000	0.000
11	A	677	ARG	1	0.823	0.911	29.222	0.191	0.191	0.000	0.000	0.000	0.000
12	A	678	TYR	0	0.040	0.031	31.091	0.009	0.009	0.000	0.000	0.000	0.000
13	A	679	GLY	0	-0.002	0.005	34.637	0.005	0.005	0.000	0.000	0.000	0.000
14	A	680	GLY	0	0.002	0.014	34.507	0.005	0.005	0.000	0.000	0.000	0.000
15	A	681	PRO	0	-0.017	-0.019	31.335	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	682	LEU	0	0.050	0.009	25.133	0.000	0.000	0.000	0.000	0.000	0.000
17	A	683	GLY	0	-0.014	0.000	27.272	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	684	ILE	0	0.019	-0.001	22.326	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	685	THR	0	-0.036	-0.003	25.138	0.028	0.028	0.000	0.000	0.000	0.000
20	A	686	ILE	0	-0.013	-0.008	22.069	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	687	SER	0	0.003	-0.008	22.674	0.036	0.036	0.000	0.000	0.000	0.000
22	A	688	GLY	0	0.030	0.005	22.379	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	689	THR	0	-0.030	-0.036	23.764	0.025	0.025	0.000	0.000	0.000	0.000
24	A	690	GLU	-1	-0.768	-0.868	25.724	-0.180	-0.180	0.000	0.000	0.000	0.000
25	A	691	GLU	-1	-0.888	-0.929	23.420	-0.130	-0.130	0.000	0.000	0.000	0.000
26	A	692	PRO	0	-0.011	-0.014	23.697	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	693	PHE	0	-0.063	-0.038	18.883	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	694	ASP	-1	-0.814	-0.855	18.857	-0.276	-0.276	0.000	0.000	0.000	0.000
29	A	695	PRO	0	-0.130	-0.064	16.008	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	696	ILE	0	0.054	0.034	18.039	0.022	0.022	0.000	0.000	0.000	0.000
31	A	697	ILE	0	-0.030	-0.028	16.485	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	698	ILE	0	0.034	0.027	17.365	0.070	0.070	0.000	0.000	0.000	0.000
33	A	699	SER	0	0.041	0.015	19.929	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	700	SER	0	0.002	-0.013	22.474	0.006	0.006	0.000	0.000	0.000	0.000
35	A	701	LEU	0	-0.012	-0.004	21.391	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	702	THR	0	-0.028	-0.010	25.639	0.012	0.012	0.000	0.000	0.000	0.000
37	A	703	LYS	1	1.017	1.013	28.747	0.185	0.185	0.000	0.000	0.000	0.000
38	A	704	GLY	0	-0.043	-0.025	29.572	0.017	0.017	0.000	0.000	0.000	0.000
39	A	705	GLY	0	-0.001	-0.005	29.459	0.013	0.013	0.000	0.000	0.000	0.000
40	A	706	LEU	0	0.014	0.005	26.981	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	707	ALA	0	0.020	0.002	23.423	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	708	GLU	-1	-0.833	-0.911	23.523	-0.284	-0.284	0.000	0.000	0.000	0.000
43	A	709	ARG	1	0.873	0.929	24.671	0.190	0.190	0.000	0.000	0.000	0.000
44	A	710	THR	0	-0.040	-0.014	22.845	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	711	GLY	0	0.028	0.028	21.485	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	712	ALA	0	-0.016	-0.007	18.141	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	713	ILE	0	-0.022	-0.004	17.611	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	714	HIS	0	-0.015	-0.018	15.776	0.015	0.015	0.000	0.000	0.000	0.000
49	A	715	ILE	0	0.014	0.014	17.545	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	716	GLY	0	0.035	0.027	16.134	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	717	ASP	-1	-0.768	-0.851	13.062	-1.208	-1.208	0.000	0.000	0.000	0.000
52	A	718	ARG	1	0.952	0.973	12.282	0.883	0.883	0.000	0.000	0.000	0.000
53	A	719	ILE	0	0.014	0.003	14.630	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	720	LEU	0	-0.044	-0.030	11.515	0.023	0.023	0.000	0.000	0.000	0.000
55	A	721	ALA	0	-0.030	-0.018	16.178	0.060	0.060	0.000	0.000	0.000	0.000
56	A	722	ILE	0	0.042	0.023	19.182	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	723	ASN	0	0.063	0.029	22.303	0.005	0.005	0.000	0.000	0.000	0.000
58	A	724	SER	0	-0.028	-0.019	21.079	0.011	0.011	0.000	0.000	0.000	0.000
59	A	725	SER	0	0.000	0.026	22.158	0.019	0.019	0.000	0.000	0.000	0.000
60	A	726	SER	0	-0.034	-0.039	18.985	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	727	LEU	0	0.047	0.014	19.240	0.023	0.023	0.000	0.000	0.000	0.000
62	A	728	LYS	1	0.917	0.958	16.564	0.137	0.137	0.000	0.000	0.000	0.000
63	A	729	GLY	0	0.014	0.003	19.131	0.027	0.027	0.000	0.000	0.000	0.000
64	A	730	LYS	1	0.815	0.910	21.706	0.179	0.179	0.000	0.000	0.000	0.000
65	A	731	PRO	0	0.041	0.045	22.946	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	732	LEU	0	0.019	-0.016	24.489	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	733	SER	0	-0.064	-0.069	25.826	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	734	GLU	-1	-0.832	-0.913	26.270	-0.146	-0.146	0.000	0.000	0.000	0.000
69	A	735	ALA	0	-0.013	-0.001	23.613	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	736	ILE	0	-0.012	-0.017	25.429	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	737	HIS	0	0.018	0.016	28.444	0.003	0.003	0.000	0.000	0.000	0.000
72	A	738	LEU	0	0.021	-0.007	24.773	0.005	0.005	0.000	0.000	0.000	0.000
73	A	739	LEU	0	-0.006	0.001	24.429	0.001	0.001	0.000	0.000	0.000	0.000
74	A	740	GLN	0	-0.089	-0.042	28.107	0.009	0.009	0.000	0.000	0.000	0.000
75	A	741	MET	0	-0.015	0.005	30.962	0.014	0.014	0.000	0.000	0.000	0.000
76	A	742	ALA	0	-0.050	-0.008	28.241	0.005	0.005	0.000	0.000	0.000	0.000
77	A	743	GLY	0	0.060	0.030	30.042	0.006	0.006	0.000	0.000	0.000	0.000
78	A	744	GLU	-1	-0.850	-0.947	31.326	-0.145	-0.145	0.000	0.000	0.000	0.000
79	A	745	THR	0	-0.009	-0.004	27.504	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	746	VAL	0	-0.016	-0.011	24.379	0.005	0.005	0.000	0.000	0.000	0.000
81	A	747	THR	0	0.002	0.008	20.343	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	748	LEU	0	-0.007	0.003	19.286	0.009	0.009	0.000	0.000	0.000	0.000
83	A	749	LYS	1	0.948	0.988	12.971	0.415	0.415	0.000	0.000	0.000	0.000
84	A	750	ILE	0	0.017	0.002	13.319	0.018	0.018	0.000	0.000	0.000	0.000
85	A	751	LYS	1	0.947	0.975	7.033	1.512	1.512	0.000	0.000	0.000	0.000
86	A	752	LYS	1	0.807	0.884	8.206	1.384	1.384	0.000	0.000	0.000	0.000
87	A	753	GLN	0	-0.096	-0.053	9.034	-0.217	-0.217	0.000	0.000	0.000	0.000
88	A	754	THR	0	-0.017	-0.029	6.313	-0.279	-0.279	0.000	0.000	0.000	0.000
89	A	755	ASP	-1	-0.895	-0.942	7.888	-1.016	-1.016	0.000	0.000	0.000	0.000
90	A	756	ALA	0	-0.055	-0.014	10.052	0.151	0.151	0.000	0.000	0.000	0.000
91	A	757	GLN	0	0.013	0.001	12.907	0.008	0.008	0.000	0.000	0.000	0.000
92	A	758	PRO	0	-0.017	-0.017	16.022	0.029	0.029	0.000	0.000	0.000	0.000
93	A	759	ALA	0	0.014	0.015	19.078	0.018	0.018	0.000	0.000	0.000	0.000
94	A	760	SER	0	-0.019	-0.008	20.804	0.003	0.003	0.000	0.000	0.000	0.000
95	A	761	SER	0	0.006	0.009	24.549	0.013	0.013	0.000	0.000	0.000	0.000

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