FMO DATABASE

FMODB ID: 4J51N

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	OptH
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	-591554.310352
FMO2-HF: Nuclear repulsion	557213.960696
FMO2-HF: Total energy	-34340.349656
FMO2-MP2: Total energy	-34442.316832

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.
1.253	3.094	-0.008	-0.989	-0.845	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 : 0.074 / q_NPA : 0.042

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	0.048	0.034	3.805	-0.458	1.383	-0.008	-0.989	-0.845	0.006
4	A	670	ILE	0	-0.034	-0.030	6.371	0.549	0.549	0.000	0.000	0.000	0.000
5	A	671	TYR	0	-0.038	-0.026	9.326	0.086	0.086	0.000	0.000	0.000	0.000
6	A	672	THR	0	-0.002	-0.017	12.392	0.023	0.023	0.000	0.000	0.000	0.000
7	A	673	VAL	0	-0.026	0.005	16.075	0.015	0.015	0.000	0.000	0.000	0.000
8	A	674	GLU	-1	-0.915	-0.953	19.175	-0.204	-0.204	0.000	0.000	0.000	0.000
9	A	675	LEU	0	-0.032	-0.012	22.783	0.007	0.007	0.000	0.000	0.000	0.000
10	A	676	LYS	1	0.972	0.987	25.474	0.155	0.155	0.000	0.000	0.000	0.000
11	A	677	ARG	1	0.797	0.891	29.222	0.192	0.192	0.000	0.000	0.000	0.000
12	A	678	TYR	0	0.044	0.024	31.091	0.010	0.010	0.000	0.000	0.000	0.000
13	A	679	GLY	0	0.015	0.013	34.637	0.005	0.005	0.000	0.000	0.000	0.000
14	A	680	GLY	0	0.002	0.013	34.507	0.005	0.005	0.000	0.000	0.000	0.000
15	A	681	PRO	0	-0.018	-0.021	31.373	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	682	LEU	0	0.051	0.011	25.067	0.000	0.000	0.000	0.000	0.000	0.000
17	A	683	GLY	0	-0.013	-0.001	27.251	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	684	ILE	0	0.018	0.000	22.288	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	685	THR	0	-0.013	0.012	25.161	0.029	0.029	0.000	0.000	0.000	0.000
20	A	686	ILE	0	-0.023	-0.015	22.235	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	687	SER	0	-0.002	-0.012	22.674	0.035	0.035	0.000	0.000	0.000	0.000
22	A	688	GLY	0	0.025	0.002	22.380	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	689	THR	0	-0.024	-0.025	23.765	0.022	0.022	0.000	0.000	0.000	0.000
24	A	690	GLU	-1	-0.787	-0.905	25.725	-0.178	-0.178	0.000	0.000	0.000	0.000
25	A	691	GLU	-1	-0.896	-0.924	23.785	-0.127	-0.127	0.000	0.000	0.000	0.000
26	A	692	PRO	0	-0.018	-0.017	23.698	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	693	PHE	0	-0.061	-0.046	18.547	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	694	ASP	-1	-0.808	-0.855	18.858	-0.271	-0.271	0.000	0.000	0.000	0.000
29	A	695	PRO	0	-0.127	-0.066	16.108	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	696	ILE	0	0.061	0.037	18.040	0.021	0.021	0.000	0.000	0.000	0.000
31	A	697	ILE	0	-0.032	-0.027	16.413	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	698	ILE	0	0.021	0.022	17.556	0.072	0.072	0.000	0.000	0.000	0.000
33	A	699	SER	0	0.042	0.012	19.949	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	700	SER	0	-0.020	-0.024	22.493	0.004	0.004	0.000	0.000	0.000	0.000
35	A	701	LEU	0	0.024	0.012	21.512	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	702	THR	0	-0.029	-0.006	25.614	0.013	0.013	0.000	0.000	0.000	0.000
37	A	703	LYS	1	1.024	1.016	28.723	0.181	0.181	0.000	0.000	0.000	0.000
38	A	704	GLY	0	-0.045	-0.018	29.561	0.016	0.016	0.000	0.000	0.000	0.000
39	A	705	GLY	0	-0.006	-0.009	29.439	0.012	0.012	0.000	0.000	0.000	0.000
40	A	706	LEU	0	0.014	0.005	26.885	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	707	ALA	0	0.017	0.004	23.361	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	708	GLU	-1	-0.849	-0.925	23.503	-0.290	-0.290	0.000	0.000	0.000	0.000
43	A	709	ARG	1	0.878	0.934	24.651	0.192	0.192	0.000	0.000	0.000	0.000
44	A	710	THR	0	-0.038	-0.015	22.714	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	711	GLY	0	0.031	0.027	21.468	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	712	ALA	0	-0.024	-0.015	18.127	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	713	ILE	0	-0.031	-0.003	17.593	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	714	HIS	0	0.005	-0.004	15.765	0.026	0.026	0.000	0.000	0.000	0.000
49	A	715	ILE	0	0.013	0.013	17.519	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	716	GLY	0	0.012	0.005	16.143	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	717	ASP	-1	-0.785	-0.871	13.093	-1.195	-1.195	0.000	0.000	0.000	0.000
52	A	718	ARG	1	0.957	0.976	12.395	0.888	0.888	0.000	0.000	0.000	0.000
53	A	719	ILE	0	0.014	0.002	14.630	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	720	LEU	0	-0.057	-0.038	11.477	0.023	0.023	0.000	0.000	0.000	0.000
55	A	721	ALA	0	-0.026	-0.017	16.178	0.060	0.060	0.000	0.000	0.000	0.000
56	A	722	ILE	0	0.046	0.028	19.182	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	723	ASN	0	0.071	0.036	22.303	0.009	0.009	0.000	0.000	0.000	0.000
58	A	724	SER	0	-0.023	-0.021	21.090	0.011	0.011	0.000	0.000	0.000	0.000
59	A	725	SER	0	-0.005	0.026	22.158	0.019	0.019	0.000	0.000	0.000	0.000
60	A	726	SER	0	-0.039	-0.040	18.979	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	727	LEU	0	0.054	0.018	19.190	0.024	0.024	0.000	0.000	0.000	0.000
62	A	728	LYS	1	0.914	0.956	16.784	0.137	0.137	0.000	0.000	0.000	0.000
63	A	729	GLY	0	0.001	-0.001	19.132	0.028	0.028	0.000	0.000	0.000	0.000
64	A	730	LYS	1	0.895	0.957	21.708	0.176	0.176	0.000	0.000	0.000	0.000
65	A	731	PRO	0	0.054	0.054	22.947	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	732	LEU	0	0.016	-0.017	24.433	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	733	SER	0	-0.052	-0.040	25.827	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	734	GLU	-1	-0.905	-0.957	26.149	-0.146	-0.146	0.000	0.000	0.000	0.000
69	A	735	ALA	0	-0.014	-0.004	23.648	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	736	ILE	0	-0.014	-0.017	25.429	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	737	HIS	0	0.040	0.026	28.444	0.004	0.004	0.000	0.000	0.000	0.000
72	A	738	LEU	0	0.015	-0.005	24.658	0.005	0.005	0.000	0.000	0.000	0.000
73	A	739	LEU	0	-0.020	-0.008	24.391	0.001	0.001	0.000	0.000	0.000	0.000
74	A	740	GLN	0	-0.087	-0.084	28.107	0.010	0.010	0.000	0.000	0.000	0.000
75	A	741	MET	0	0.031	0.058	30.975	0.012	0.012	0.000	0.000	0.000	0.000
76	A	742	ALA	0	-0.092	-0.041	28.003	0.004	0.004	0.000	0.000	0.000	0.000
77	A	743	GLY	0	0.057	0.046	30.042	0.005	0.005	0.000	0.000	0.000	0.000
78	A	744	GLU	-1	-0.930	-0.982	31.326	-0.140	-0.140	0.000	0.000	0.000	0.000
79	A	745	THR	0	-0.031	-0.013	27.574	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	746	VAL	0	-0.010	-0.002	24.128	0.005	0.005	0.000	0.000	0.000	0.000
81	A	747	THR	0	0.020	0.016	20.327	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	748	LEU	0	-0.007	-0.002	19.205	0.011	0.011	0.000	0.000	0.000	0.000
83	A	749	LYS	1	0.949	0.993	12.976	0.406	0.406	0.000	0.000	0.000	0.000
84	A	750	ILE	0	0.020	0.004	13.216	0.016	0.016	0.000	0.000	0.000	0.000
85	A	751	LYS	1	0.923	0.965	7.101	1.419	1.419	0.000	0.000	0.000	0.000
86	A	752	LYS	1	0.814	0.895	8.174	1.387	1.387	0.000	0.000	0.000	0.000
87	A	753	GLN	0	-0.037	-0.009	9.044	-0.244	-0.244	0.000	0.000	0.000	0.000
88	A	754	THR	0	-0.018	-0.026	6.302	-0.274	-0.274	0.000	0.000	0.000	0.000
89	A	755	ASP	-1	-0.924	-0.960	7.430	-1.054	-1.054	0.000	0.000	0.000	0.000
90	A	756	ALA	0	-0.029	0.002	10.060	0.145	0.145	0.000	0.000	0.000	0.000
91	A	757	GLN	0	0.008	-0.001	12.913	0.011	0.011	0.000	0.000	0.000	0.000
92	A	758	PRO	0	-0.024	-0.021	16.026	0.030	0.030	0.000	0.000	0.000	0.000
93	A	759	ALA	0	0.027	0.022	19.128	0.017	0.017	0.000	0.000	0.000	0.000
94	A	760	SER	0	-0.027	-0.014	20.802	0.003	0.003	0.000	0.000	0.000	0.000
95	A	761	SER	0	0.005	0.009	24.547	0.018	0.018	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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