FMO DATABASE

FMODB ID: 1N5NZ

Calculation Name: 1RJ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RJ7

Chain ID: A

ChEMBL ID:

UniProt ID: Q92838

Base Structure: X-ray

Registration Date: 2023-09-22

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	144
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1330403.150124
FMO2-HF: Nuclear repulsion	1273822.310041
FMO2-HF: Total energy	-56580.840083
FMO2-MP2: Total energy	-56744.760387

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:247:GLN)

Summations of interaction energy for fragment #1(A:247:GLN)

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.
1.557	3.242	-0.02	-0.754	-0.91	0.005

Interaction energy analysis for fragmet #1(A:247:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.000

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	249	ALA	0	-0.027	0.016	3.822	-1.262	0.271	-0.019	-0.743	-0.771	0.005
4	A	250	VAL	0	0.002	-0.013	6.177	0.633	0.633	0.000	0.000	0.000	0.000
5	A	251	VAL	0	-0.021	-0.019	9.493	0.056	0.056	0.000	0.000	0.000	0.000
6	A	252	HIS	0	0.027	0.046	13.061	0.015	0.015	0.000	0.000	0.000	0.000
7	A	253	LEU	0	-0.016	0.000	15.935	0.007	0.007	0.000	0.000	0.000	0.000
8	A	254	GLN	0	-0.059	-0.025	19.154	0.015	0.015	0.000	0.000	0.000	0.000
9	A	255	GLY	0	0.043	0.027	22.157	0.010	0.010	0.000	0.000	0.000	0.000
10	A	256	GLN	0	-0.060	-0.044	25.746	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	257	GLY	0	0.063	0.040	27.854	0.010	0.010	0.000	0.000	0.000	0.000
12	A	258	SER	0	-0.030	-0.018	31.553	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	259	ALA	0	-0.033	-0.026	33.481	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	260	ILE	0	0.013	0.017	31.175	0.002	0.002	0.000	0.000	0.000	0.000
15	A	261	GLN	0	0.017	0.008	35.180	0.005	0.005	0.000	0.000	0.000	0.000
16	A	262	VAL	0	0.009	-0.002	34.614	0.003	0.003	0.000	0.000	0.000	0.000
17	A	263	LYS	1	0.858	0.932	37.057	0.053	0.053	0.000	0.000	0.000	0.000
18	A	264	ASN	0	-0.067	-0.037	40.177	0.005	0.005	0.000	0.000	0.000	0.000
19	A	265	ASP	-1	-0.797	-0.893	36.267	-0.094	-0.094	0.000	0.000	0.000	0.000
20	A	266	LEU	0	-0.055	-0.011	32.081	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	267	SER	0	-0.021	-0.004	34.310	0.011	0.011	0.000	0.000	0.000	0.000
22	A	268	GLY	0	0.014	-0.006	33.554	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	269	GLY	0	0.022	0.008	33.124	0.001	0.001	0.000	0.000	0.000	0.000
24	A	270	VAL	0	-0.039	-0.001	27.457	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	271	LEU	0	0.017	0.009	27.151	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	272	ASN	0	-0.011	-0.022	27.040	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	273	ASP	-1	-0.830	-0.897	27.563	-0.190	-0.190	0.000	0.000	0.000	0.000
28	A	274	TRP	0	-0.036	-0.021	22.221	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	275	SER	0	0.004	-0.003	22.325	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	276	ARG	1	0.914	0.946	17.825	0.301	0.301	0.000	0.000	0.000	0.000
31	A	277	ILE	0	0.002	0.018	17.287	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	278	THR	0	-0.004	0.002	12.437	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	279	MET	0	0.041	-0.001	12.980	0.074	0.074	0.000	0.000	0.000	0.000
34	A	280	ASN	0	-0.020	0.002	6.235	0.401	0.401	0.000	0.000	0.000	0.000
35	A	281	PRO	0	0.078	0.019	10.390	0.036	0.036	0.000	0.000	0.000	0.000
36	A	282	LYS	1	0.923	0.970	6.674	1.247	1.247	0.000	0.000	0.000	0.000
37	A	283	VAL	0	-0.013	0.004	7.177	0.090	0.090	0.000	0.000	0.000	0.000
38	A	284	PHE	0	0.020	0.015	9.672	0.168	0.168	0.000	0.000	0.000	0.000
39	A	285	LYS	1	0.860	0.917	13.526	0.120	0.120	0.000	0.000	0.000	0.000
40	A	286	LEU	0	0.034	0.016	17.123	0.029	0.029	0.000	0.000	0.000	0.000
41	A	287	HIS	0	-0.062	-0.046	20.015	0.013	0.013	0.000	0.000	0.000	0.000
42	A	288	PRO	0	-0.019	-0.026	23.446	0.011	0.011	0.000	0.000	0.000	0.000
43	A	289	ARG	1	0.972	0.984	25.522	0.097	0.097	0.000	0.000	0.000	0.000
44	A	290	SER	0	-0.028	-0.044	26.358	0.000	0.000	0.000	0.000	0.000	0.000
45	A	291	GLY	0	0.034	0.024	24.938	0.005	0.005	0.000	0.000	0.000	0.000
46	A	292	GLU	-1	-0.838	-0.872	23.152	-0.093	-0.093	0.000	0.000	0.000	0.000
47	A	293	LEU	0	-0.026	-0.026	16.078	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	294	GLU	-1	-0.794	-0.867	17.733	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	295	VAL	0	0.019	0.016	13.381	-0.100	-0.100	0.000	0.000	0.000	0.000
50	A	296	LEU	0	-0.063	-0.034	12.803	0.096	0.096	0.000	0.000	0.000	0.000
51	A	297	VAL	0	-0.020	-0.022	9.364	0.073	0.073	0.000	0.000	0.000	0.000
52	A	298	ASP	-1	-0.759	-0.853	12.231	0.458	0.458	0.000	0.000	0.000	0.000
53	A	299	GLY	0	-0.003	-0.002	9.886	0.069	0.069	0.000	0.000	0.000	0.000
54	A	300	THR	0	-0.006	-0.001	9.374	-0.221	-0.221	0.000	0.000	0.000	0.000
55	A	301	TYR	0	-0.009	-0.041	9.329	-0.246	-0.246	0.000	0.000	0.000	0.000
56	A	302	PHE	0	-0.015	0.001	11.678	0.091	0.091	0.000	0.000	0.000	0.000
57	A	303	ILE	0	0.020	0.000	13.537	-0.126	-0.126	0.000	0.000	0.000	0.000
58	A	304	TYR	0	-0.037	-0.037	14.442	0.019	0.019	0.000	0.000	0.000	0.000
59	A	305	SER	0	0.020	0.007	18.988	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	306	GLN	0	-0.053	-0.030	22.157	0.016	0.016	0.000	0.000	0.000	0.000
61	A	307	VAL	0	0.048	0.030	24.936	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	308	GLU	-1	-0.805	-0.878	28.286	-0.157	-0.157	0.000	0.000	0.000	0.000
63	A	309	VAL	0	0.019	0.017	31.051	0.002	0.002	0.000	0.000	0.000	0.000
64	A	310	TYR	0	0.010	-0.002	34.528	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	311	TYR	0	-0.012	-0.011	37.436	0.005	0.005	0.000	0.000	0.000	0.000
66	A	312	ILE	0	0.019	0.027	38.426	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	313	ASN	0	-0.009	0.012	41.562	0.003	0.003	0.000	0.000	0.000	0.000
68	A	314	PHE	0	-0.050	-0.034	44.414	0.001	0.001	0.000	0.000	0.000	0.000
69	A	315	THR	0	-0.041	-0.030	41.404	0.003	0.003	0.000	0.000	0.000	0.000
70	A	316	ASP	-1	-0.884	-0.924	42.466	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	317	PHE	0	0.009	-0.004	36.167	0.000	0.000	0.000	0.000	0.000	0.000
72	A	318	ALA	0	0.005	0.014	35.053	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	319	SER	0	-0.031	-0.033	32.458	0.004	0.004	0.000	0.000	0.000	0.000
74	A	320	TYR	0	0.006	-0.014	25.038	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	321	GLU	-1	-0.803	-0.894	27.989	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	322	VAL	0	-0.030	-0.015	21.099	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	323	VAL	0	-0.011	-0.014	24.437	0.023	0.023	0.000	0.000	0.000	0.000
78	A	324	VAL	0	0.037	-0.002	20.174	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	325	ASP	-1	-0.804	-0.891	22.761	0.061	0.061	0.000	0.000	0.000	0.000
80	A	326	GLU	-1	-0.963	-0.980	24.832	0.002	0.002	0.000	0.000	0.000	0.000
81	A	327	LYS	1	0.934	0.972	25.898	-0.092	-0.092	0.000	0.000	0.000	0.000
82	A	328	PRO	0	-0.019	-0.014	25.625	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	329	PHE	0	-0.040	-0.009	18.805	0.020	0.020	0.000	0.000	0.000	0.000
84	A	330	LEU	0	-0.025	-0.005	20.527	0.006	0.006	0.000	0.000	0.000	0.000
85	A	331	GLN	0	0.013	0.004	24.951	0.001	0.001	0.000	0.000	0.000	0.000
86	A	332	CYS	0	-0.050	0.005	27.418	0.004	0.004	0.000	0.000	0.000	0.000
87	A	333	THR	0	0.012	0.005	29.336	0.003	0.003	0.000	0.000	0.000	0.000
88	A	334	ARG	1	0.854	0.912	31.327	0.106	0.106	0.000	0.000	0.000	0.000
89	A	335	SER	0	0.029	0.020	35.166	0.002	0.002	0.000	0.000	0.000	0.000
90	A	336	ILE	0	-0.071	-0.041	35.994	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	337	GLU	-1	-0.907	-0.943	40.385	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	338	THR	0	-0.031	-0.043	43.265	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	339	GLY	0	0.030	0.013	45.393	0.001	0.001	0.000	0.000	0.000	0.000
94	A	340	LYS	1	0.949	0.961	44.741	0.073	0.073	0.000	0.000	0.000	0.000
95	A	341	THR	0	-0.011	0.006	41.368	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	342	ASN	0	-0.066	-0.043	39.685	0.002	0.002	0.000	0.000	0.000	0.000
97	A	343	TYR	0	0.033	0.028	34.804	0.002	0.002	0.000	0.000	0.000	0.000
98	A	344	ASN	0	-0.019	-0.019	33.798	0.007	0.007	0.000	0.000	0.000	0.000
99	A	345	THR	0	0.024	0.019	28.119	0.005	0.005	0.000	0.000	0.000	0.000
100	A	346	CYS	0	-0.034	0.000	29.187	0.012	0.012	0.000	0.000	0.000	0.000
101	A	347	TYR	0	0.037	0.011	19.203	0.001	0.001	0.000	0.000	0.000	0.000
102	A	348	THR	0	0.010	0.007	23.533	0.025	0.025	0.000	0.000	0.000	0.000
103	A	349	ALA	0	-0.001	-0.014	18.683	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	350	GLY	0	0.024	0.022	18.459	0.033	0.033	0.000	0.000	0.000	0.000
105	A	351	VAL	0	-0.042	-0.015	13.422	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	352	CYS	0	-0.016	0.004	15.076	0.017	0.017	0.000	0.000	0.000	0.000
107	A	353	LEU	0	-0.002	-0.006	13.501	0.035	0.035	0.000	0.000	0.000	0.000
108	A	354	LEU	0	-0.004	0.006	14.201	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	355	LYS	1	0.867	0.916	14.648	-0.482	-0.482	0.000	0.000	0.000	0.000
110	A	356	ALA	0	0.010	-0.012	15.257	-0.077	-0.077	0.000	0.000	0.000	0.000
111	A	357	ARG	1	0.888	0.935	16.396	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	358	GLN	0	0.000	0.027	18.252	0.023	0.023	0.000	0.000	0.000	0.000
113	A	359	LYS	1	0.825	0.894	18.660	0.020	0.020	0.000	0.000	0.000	0.000
114	A	360	ILE	0	0.007	0.013	16.324	0.020	0.020	0.000	0.000	0.000	0.000
115	A	361	ALA	0	0.011	0.004	20.986	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	362	VAL	0	0.006	0.016	23.212	0.013	0.013	0.000	0.000	0.000	0.000
117	A	363	LYS	1	0.874	0.926	25.699	0.033	0.033	0.000	0.000	0.000	0.000
118	A	364	MET	0	-0.003	-0.003	29.261	0.001	0.001	0.000	0.000	0.000	0.000
119	A	365	VAL	0	-0.004	-0.004	32.162	0.008	0.008	0.000	0.000	0.000	0.000
120	A	366	HIS	0	-0.019	-0.019	34.912	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	367	ALA	0	0.048	0.015	37.882	0.006	0.006	0.000	0.000	0.000	0.000
122	A	368	ASP	-1	-0.836	-0.904	39.688	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	369	ILE	0	0.002	0.004	35.786	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	370	SER	0	-0.005	-0.005	37.728	0.000	0.000	0.000	0.000	0.000	0.000
125	A	371	ILE	0	0.009	-0.014	30.990	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	372	ASN	0	-0.048	-0.037	32.622	0.002	0.002	0.000	0.000	0.000	0.000
127	A	373	MET	0	0.009	0.022	27.678	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	374	SER	0	0.036	0.025	28.879	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	375	LYS	1	0.937	0.960	24.129	0.289	0.289	0.000	0.000	0.000	0.000
130	A	376	HIS	0	-0.020	-0.025	23.655	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	377	THR	0	-0.024	-0.038	24.986	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	378	THR	0	0.034	0.025	26.192	0.014	0.014	0.000	0.000	0.000	0.000
133	A	379	PHE	0	-0.026	-0.020	20.543	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	380	PHE	0	-0.009	-0.005	19.808	0.025	0.025	0.000	0.000	0.000	0.000
135	A	381	GLY	0	0.039	0.016	16.434	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	382	ALA	0	-0.027	-0.008	13.561	0.099	0.099	0.000	0.000	0.000	0.000
137	A	383	ILE	0	-0.013	-0.005	8.123	-0.232	-0.232	0.000	0.000	0.000	0.000
138	A	384	ARG	1	0.793	0.866	5.464	-0.747	-0.747	0.000	0.000	0.000	0.000
139	A	385	LEU	0	-0.045	-0.031	5.770	-0.837	-0.837	0.000	0.000	0.000	0.000
140	A	386	GLY	0	0.028	0.011	4.609	0.388	0.540	-0.001	-0.011	-0.139	0.000
141	A	387	GLU	-1	-0.815	-0.878	5.501	1.958	1.958	0.000	0.000	0.000	0.000
142	A	388	ALA	0	-0.021	0.012	8.340	-0.213	-0.213	0.000	0.000	0.000	0.000
143	A	389	PRO	0	0.004	-0.007	11.912	0.130	0.130	0.000	0.000	0.000	0.000
144	A	390	ALA	0	0.006	0.017	13.631	-0.108	-0.108	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:247:GLN)