FMO DATABASE

FMODB ID: VQVQ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1330622.336027
FMO2-HF: Nuclear repulsion	1274042.175833
FMO2-HF: Total energy	-56580.160194
FMO2-MP2: Total energy	-56744.073497

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.
-0.713	0.49	-0.017	-0.429	-0.757	0.002

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 : -0.034 / q_NPA : -0.034

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	-0.013	0.021	3.822	0.639	1.699	-0.016	-0.418	-0.626	0.002
4	A	250	VAL	0	0.005	-0.010	6.296	0.018	0.018	0.000	0.000	0.000	0.000
5	A	251	VAL	0	-0.021	-0.017	9.687	0.114	0.114	0.000	0.000	0.000	0.000
6	A	252	HIS	0	0.034	0.073	13.375	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	253	LEU	0	-0.022	-0.003	16.057	0.010	0.010	0.000	0.000	0.000	0.000
8	A	254	GLN	0	-0.019	-0.007	19.434	0.000	0.000	0.000	0.000	0.000	0.000
9	A	255	GLY	0	0.045	0.029	22.353	0.012	0.012	0.000	0.000	0.000	0.000
10	A	256	GLN	0	-0.085	-0.054	25.998	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	257	GLY	0	0.062	0.040	28.213	0.005	0.005	0.000	0.000	0.000	0.000
12	A	258	SER	0	-0.036	-0.024	31.951	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	259	ALA	0	-0.033	-0.021	33.754	0.001	0.001	0.000	0.000	0.000	0.000
14	A	260	ILE	0	0.012	0.014	31.442	0.003	0.003	0.000	0.000	0.000	0.000
15	A	261	GLN	0	0.030	0.030	35.402	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	262	VAL	0	0.015	0.001	34.688	0.003	0.003	0.000	0.000	0.000	0.000
17	A	263	LYS	1	0.945	0.978	37.057	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	264	ASN	0	-0.075	-0.049	40.229	0.001	0.001	0.000	0.000	0.000	0.000
19	A	265	ASP	-1	-0.782	-0.881	36.350	0.017	0.017	0.000	0.000	0.000	0.000
20	A	266	LEU	0	-0.052	-0.011	31.819	0.002	0.002	0.000	0.000	0.000	0.000
21	A	267	SER	0	-0.023	-0.007	34.330	0.000	0.000	0.000	0.000	0.000	0.000
22	A	268	GLY	0	0.000	-0.009	33.523	0.004	0.004	0.000	0.000	0.000	0.000
23	A	269	GLY	0	0.037	0.009	33.124	0.004	0.004	0.000	0.000	0.000	0.000
24	A	270	VAL	0	-0.032	0.003	27.401	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	271	LEU	0	0.006	0.001	27.022	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	272	ASN	0	-0.018	-0.022	27.046	0.001	0.001	0.000	0.000	0.000	0.000
27	A	273	ASP	-1	-0.822	-0.903	27.853	0.016	0.016	0.000	0.000	0.000	0.000
28	A	274	TRP	0	-0.025	-0.016	22.630	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	275	SER	0	-0.016	0.001	22.924	0.009	0.009	0.000	0.000	0.000	0.000
30	A	276	ARG	1	0.970	0.962	18.633	-0.068	-0.068	0.000	0.000	0.000	0.000
31	A	277	ILE	0	-0.006	0.019	17.397	0.006	0.006	0.000	0.000	0.000	0.000
32	A	278	THR	0	-0.024	-0.012	12.770	0.017	0.017	0.000	0.000	0.000	0.000
33	A	279	MET	0	0.060	0.007	13.595	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	280	ASN	0	-0.025	-0.001	7.030	0.018	0.018	0.000	0.000	0.000	0.000
35	A	281	PRO	0	0.074	0.022	10.999	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	282	LYS	1	0.919	0.966	6.827	-0.926	-0.926	0.000	0.000	0.000	0.000
37	A	283	VAL	0	-0.015	0.005	7.157	0.031	0.031	0.000	0.000	0.000	0.000
38	A	284	PHE	0	0.024	0.019	9.839	0.014	0.014	0.000	0.000	0.000	0.000
39	A	285	LYS	1	0.962	0.978	13.498	-0.174	-0.174	0.000	0.000	0.000	0.000
40	A	286	LEU	0	0.035	0.018	17.095	0.000	0.000	0.000	0.000	0.000	0.000
41	A	287	HIS	0	-0.088	-0.058	20.000	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	288	PRO	0	-0.031	-0.030	23.418	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	289	ARG	1	0.989	0.988	25.663	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	290	SER	0	-0.019	-0.010	26.128	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	291	GLY	0	0.046	0.032	24.964	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	292	GLU	-1	-0.950	-0.959	23.160	0.118	0.118	0.000	0.000	0.000	0.000
47	A	293	LEU	0	-0.032	-0.031	16.088	0.001	0.001	0.000	0.000	0.000	0.000
48	A	294	GLU	-1	-0.859	-0.915	17.747	0.233	0.233	0.000	0.000	0.000	0.000
49	A	295	VAL	0	0.004	0.012	13.271	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	296	LEU	0	-0.051	-0.033	12.846	0.019	0.019	0.000	0.000	0.000	0.000
51	A	297	VAL	0	-0.014	-0.016	9.206	0.040	0.040	0.000	0.000	0.000	0.000
52	A	298	ASP	-1	-0.810	-0.870	12.205	0.643	0.643	0.000	0.000	0.000	0.000
53	A	299	GLY	0	-0.014	-0.017	9.895	0.152	0.152	0.000	0.000	0.000	0.000
54	A	300	THR	0	-0.005	-0.001	9.366	-0.241	-0.241	0.000	0.000	0.000	0.000
55	A	301	TYR	0	-0.017	-0.059	9.342	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	302	PHE	0	-0.013	0.000	11.708	0.019	0.019	0.000	0.000	0.000	0.000
57	A	303	ILE	0	0.020	0.000	13.552	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	304	TYR	0	-0.037	-0.064	14.558	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	305	SER	0	0.027	0.002	19.003	0.007	0.007	0.000	0.000	0.000	0.000
60	A	306	GLN	0	-0.077	-0.042	22.152	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	307	VAL	0	0.061	0.037	24.827	0.002	0.002	0.000	0.000	0.000	0.000
62	A	308	GLU	-1	-0.807	-0.893	28.169	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	309	VAL	0	0.015	0.013	30.933	0.004	0.004	0.000	0.000	0.000	0.000
64	A	310	TYR	0	0.027	0.006	34.411	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	311	TYR	0	0.009	-0.001	37.316	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	312	ILE	0	0.016	0.022	38.251	0.002	0.002	0.000	0.000	0.000	0.000
67	A	313	ASN	0	-0.010	0.006	41.466	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	314	PHE	0	-0.062	-0.044	44.414	0.002	0.002	0.000	0.000	0.000	0.000
69	A	315	THR	0	-0.050	-0.033	41.247	0.003	0.003	0.000	0.000	0.000	0.000
70	A	316	ASP	-1	-0.878	-0.919	42.554	0.010	0.010	0.000	0.000	0.000	0.000
71	A	317	PHE	0	0.011	-0.004	36.310	0.000	0.000	0.000	0.000	0.000	0.000
72	A	318	ALA	0	-0.003	0.013	35.060	0.002	0.002	0.000	0.000	0.000	0.000
73	A	319	SER	0	-0.018	-0.023	32.582	0.002	0.002	0.000	0.000	0.000	0.000
74	A	320	TYR	0	-0.003	-0.033	25.523	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	321	GLU	-1	-0.887	-0.944	27.974	0.069	0.069	0.000	0.000	0.000	0.000
76	A	322	VAL	0	-0.036	-0.016	21.127	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	323	VAL	0	-0.005	-0.011	24.450	0.010	0.010	0.000	0.000	0.000	0.000
78	A	324	VAL	0	0.032	-0.005	20.191	0.000	0.000	0.000	0.000	0.000	0.000
79	A	325	ASP	-1	-0.809	-0.909	22.772	0.225	0.225	0.000	0.000	0.000	0.000
80	A	326	GLU	-1	-0.968	-0.984	24.842	0.119	0.119	0.000	0.000	0.000	0.000
81	A	327	LYS	1	0.930	0.970	25.991	-0.170	-0.170	0.000	0.000	0.000	0.000
82	A	328	PRO	0	-0.007	-0.008	25.637	0.007	0.007	0.000	0.000	0.000	0.000
83	A	329	PHE	0	-0.051	-0.013	18.742	0.012	0.012	0.000	0.000	0.000	0.000
84	A	330	LEU	0	-0.032	-0.012	20.530	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	331	GLN	0	0.028	0.012	24.965	0.004	0.004	0.000	0.000	0.000	0.000
86	A	332	CYS	0	-0.069	-0.006	27.498	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	333	THR	0	0.002	-0.010	29.351	0.003	0.003	0.000	0.000	0.000	0.000
88	A	334	ARG	1	0.898	0.952	31.052	0.019	0.019	0.000	0.000	0.000	0.000
89	A	335	SER	0	0.032	0.025	35.181	0.003	0.003	0.000	0.000	0.000	0.000
90	A	336	ILE	0	-0.082	-0.037	35.968	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	337	GLU	-1	-0.903	-0.943	40.289	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	338	THR	0	-0.027	-0.031	43.161	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	339	GLY	0	0.021	0.007	45.286	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	340	LYS	1	0.957	0.961	44.314	0.019	0.019	0.000	0.000	0.000	0.000
95	A	341	THR	0	-0.028	-0.004	41.254	0.000	0.000	0.000	0.000	0.000	0.000
96	A	342	ASN	0	-0.084	-0.047	39.603	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	343	TYR	0	0.033	0.029	34.795	0.002	0.002	0.000	0.000	0.000	0.000
98	A	344	ASN	0	-0.005	-0.011	33.704	0.000	0.000	0.000	0.000	0.000	0.000
99	A	345	THR	0	0.008	0.007	27.977	0.005	0.005	0.000	0.000	0.000	0.000
100	A	346	CYS	0	-0.054	-0.015	29.120	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	347	TYR	0	0.031	0.024	19.092	0.007	0.007	0.000	0.000	0.000	0.000
102	A	348	THR	0	0.009	0.005	23.490	0.005	0.005	0.000	0.000	0.000	0.000
103	A	349	ALA	0	0.011	-0.009	18.689	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	350	GLY	0	0.028	0.026	18.476	0.004	0.004	0.000	0.000	0.000	0.000
105	A	351	VAL	0	-0.040	-0.012	13.449	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	352	CYS	0	-0.006	0.011	15.086	0.006	0.006	0.000	0.000	0.000	0.000
107	A	353	LEU	0	-0.003	-0.014	13.788	0.050	0.050	0.000	0.000	0.000	0.000
108	A	354	LEU	0	-0.003	0.011	14.211	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	355	LYS	1	0.930	0.958	14.656	-0.539	-0.539	0.000	0.000	0.000	0.000
110	A	356	ALA	0	0.007	-0.009	15.289	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	357	ARG	1	0.885	0.932	16.369	-0.375	-0.375	0.000	0.000	0.000	0.000
112	A	358	GLN	0	-0.006	0.030	18.215	0.004	0.004	0.000	0.000	0.000	0.000
113	A	359	LYS	1	0.901	0.943	18.629	-0.164	-0.164	0.000	0.000	0.000	0.000
114	A	360	ILE	0	0.010	0.016	16.440	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	361	ALA	0	0.014	0.008	20.997	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	362	VAL	0	0.016	0.021	23.331	0.000	0.000	0.000	0.000	0.000	0.000
117	A	363	LYS	1	0.942	0.976	25.699	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	364	MET	0	-0.006	-0.004	29.261	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	365	VAL	0	0.000	0.002	32.162	0.005	0.005	0.000	0.000	0.000	0.000
120	A	366	HIS	0	-0.021	-0.027	34.926	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	367	ALA	0	0.034	0.011	37.892	0.000	0.000	0.000	0.000	0.000	0.000
122	A	368	ASP	-1	-0.894	-0.930	39.688	0.013	0.013	0.000	0.000	0.000	0.000
123	A	369	ILE	0	-0.012	-0.004	35.902	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	370	SER	0	-0.006	-0.023	37.757	0.002	0.002	0.000	0.000	0.000	0.000
125	A	371	ILE	0	0.009	-0.013	31.022	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	372	ASN	0	-0.060	-0.037	32.557	0.003	0.003	0.000	0.000	0.000	0.000
127	A	373	MET	0	0.011	0.024	27.998	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	374	SER	0	0.037	0.026	29.046	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	375	LYS	1	0.956	0.970	24.220	0.064	0.064	0.000	0.000	0.000	0.000
130	A	376	HIS	0	-0.051	-0.043	23.620	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	377	THR	0	-0.038	-0.029	24.865	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	378	THR	0	0.045	0.020	26.085	0.003	0.003	0.000	0.000	0.000	0.000
133	A	379	PHE	0	-0.024	-0.019	20.546	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	380	PHE	0	-0.007	-0.005	19.810	0.004	0.004	0.000	0.000	0.000	0.000
135	A	381	GLY	0	0.047	0.019	16.355	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	382	ALA	0	-0.028	-0.008	13.548	0.034	0.034	0.000	0.000	0.000	0.000
137	A	383	ILE	0	-0.013	-0.001	8.114	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	384	ARG	1	0.854	0.928	5.405	-1.389	-1.389	0.000	0.000	0.000	0.000
139	A	385	LEU	0	-0.040	-0.028	5.784	-0.670	-0.670	0.000	0.000	0.000	0.000
140	A	386	GLY	0	0.021	0.004	4.615	0.070	0.213	-0.001	-0.011	-0.131	0.000
141	A	387	GLU	-1	-0.881	-0.941	5.510	2.079	2.079	0.000	0.000	0.000	0.000
142	A	388	ALA	0	-0.022	0.011	8.146	-0.286	-0.286	0.000	0.000	0.000	0.000
143	A	389	PRO	0	0.006	-0.003	11.805	0.113	0.113	0.000	0.000	0.000	0.000
144	A	390	ALA	0	0.006	0.016	13.493	-0.069	-0.069	0.000	0.000	0.000	0.000

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