FMO DATABASE

FMODB ID: G5851

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1332114.6194
FMO2-HF: Nuclear repulsion	1275533.493015
FMO2-HF: Total energy	-56581.126385
FMO2-MP2: Total energy	-56745.121061

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.
0.777	1.946	-0.008	-0.594	-0.567	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 : 0.024 / q_NPA : 0.007

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	-0.042	-0.003	3.897	-1.401	-0.307	-0.007	-0.589	-0.498	0.002
4	A	250	VAL	0	0.006	-0.005	6.474	0.548	0.548	0.000	0.000	0.000	0.000
5	A	251	VAL	0	-0.019	-0.020	9.703	0.078	0.078	0.000	0.000	0.000	0.000
6	A	252	HIS	0	0.026	0.040	13.352	0.009	0.009	0.000	0.000	0.000	0.000
7	A	253	LEU	0	-0.018	0.002	16.254	0.008	0.008	0.000	0.000	0.000	0.000
8	A	254	GLN	0	-0.034	-0.020	19.522	0.013	0.013	0.000	0.000	0.000	0.000
9	A	255	GLY	0	0.041	0.018	22.198	0.013	0.013	0.000	0.000	0.000	0.000
10	A	256	GLN	0	-0.057	-0.043	25.871	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	257	GLY	0	0.071	0.045	28.160	0.009	0.009	0.000	0.000	0.000	0.000
12	A	258	SER	0	-0.052	-0.029	31.828	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	259	ALA	0	-0.024	-0.021	33.615	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	260	ILE	0	0.000	0.007	31.688	0.003	0.003	0.000	0.000	0.000	0.000
15	A	261	GLN	0	0.034	0.012	35.623	0.003	0.003	0.000	0.000	0.000	0.000
16	A	262	VAL	0	-0.008	-0.006	34.897	0.003	0.003	0.000	0.000	0.000	0.000
17	A	263	LYS	1	0.844	0.918	37.231	0.047	0.047	0.000	0.000	0.000	0.000
18	A	264	ASN	0	-0.061	-0.035	39.843	0.005	0.005	0.000	0.000	0.000	0.000
19	A	265	ASP	-1	-0.788	-0.887	36.381	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	266	LEU	0	-0.043	-0.008	32.110	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	267	SER	0	-0.005	0.000	34.095	0.009	0.009	0.000	0.000	0.000	0.000
22	A	268	GLY	0	0.018	0.002	33.636	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	269	GLY	0	0.017	0.010	33.795	0.002	0.002	0.000	0.000	0.000	0.000
24	A	270	VAL	0	-0.058	-0.029	27.949	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	271	LEU	0	0.013	0.009	27.574	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	272	ASN	0	-0.040	-0.035	27.128	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	273	ASP	-1	-0.818	-0.894	27.779	-0.159	-0.159	0.000	0.000	0.000	0.000
28	A	274	TRP	0	-0.038	-0.031	22.611	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	275	SER	0	0.022	0.004	22.567	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	276	ARG	1	0.875	0.943	18.256	0.224	0.224	0.000	0.000	0.000	0.000
31	A	277	ILE	0	-0.020	-0.005	17.640	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	278	THR	0	0.003	0.007	13.040	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	279	MET	0	0.032	0.013	13.518	0.032	0.032	0.000	0.000	0.000	0.000
34	A	280	ASN	0	0.008	0.015	6.863	0.388	0.388	0.000	0.000	0.000	0.000
35	A	281	PRO	0	0.061	0.017	10.928	0.059	0.059	0.000	0.000	0.000	0.000
36	A	282	LYS	1	0.932	0.970	7.538	0.715	0.715	0.000	0.000	0.000	0.000
37	A	283	VAL	0	-0.022	-0.007	7.348	0.069	0.069	0.000	0.000	0.000	0.000
38	A	284	PHE	0	0.009	0.011	10.075	0.127	0.127	0.000	0.000	0.000	0.000
39	A	285	LYS	1	0.845	0.905	13.800	0.045	0.045	0.000	0.000	0.000	0.000
40	A	286	LEU	0	0.018	0.010	17.412	0.028	0.028	0.000	0.000	0.000	0.000
41	A	287	HIS	0	-0.050	-0.040	20.307	0.008	0.008	0.000	0.000	0.000	0.000
42	A	288	PRO	0	-0.034	-0.034	23.741	0.004	0.004	0.000	0.000	0.000	0.000
43	A	289	ARG	1	0.998	0.990	25.868	0.065	0.065	0.000	0.000	0.000	0.000
44	A	290	SER	0	-0.021	-0.029	26.793	0.002	0.002	0.000	0.000	0.000	0.000
45	A	291	GLY	0	0.021	0.019	25.096	0.004	0.004	0.000	0.000	0.000	0.000
46	A	292	GLU	-1	-0.818	-0.864	23.397	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	293	LEU	0	-0.010	-0.015	16.193	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	294	GLU	-1	-0.809	-0.870	18.093	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	295	VAL	0	0.026	0.020	13.792	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	296	LEU	0	-0.063	-0.037	12.947	0.090	0.090	0.000	0.000	0.000	0.000
51	A	297	VAL	0	-0.022	-0.017	9.701	0.079	0.079	0.000	0.000	0.000	0.000
52	A	298	ASP	-1	-0.750	-0.863	12.175	0.519	0.519	0.000	0.000	0.000	0.000
53	A	299	GLY	0	-0.014	-0.008	9.781	0.063	0.063	0.000	0.000	0.000	0.000
54	A	300	THR	0	-0.009	-0.015	9.429	-0.190	-0.190	0.000	0.000	0.000	0.000
55	A	301	TYR	0	-0.033	-0.050	9.733	-0.238	-0.238	0.000	0.000	0.000	0.000
56	A	302	PHE	0	0.020	0.013	12.017	0.066	0.066	0.000	0.000	0.000	0.000
57	A	303	ILE	0	0.003	-0.012	14.016	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	304	TYR	0	-0.032	-0.031	14.728	0.013	0.013	0.000	0.000	0.000	0.000
59	A	305	SER	0	0.019	0.005	19.456	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	306	GLN	0	-0.061	-0.035	22.338	0.009	0.009	0.000	0.000	0.000	0.000
61	A	307	VAL	0	0.040	0.019	25.143	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	308	GLU	-1	-0.801	-0.881	28.505	-0.150	-0.150	0.000	0.000	0.000	0.000
63	A	309	VAL	0	0.021	0.023	31.199	0.004	0.004	0.000	0.000	0.000	0.000
64	A	310	TYR	0	-0.007	-0.012	34.555	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	311	TYR	0	-0.034	-0.031	37.400	0.004	0.004	0.000	0.000	0.000	0.000
66	A	312	ILE	0	0.031	0.029	38.708	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	313	ASN	0	0.019	0.035	41.799	0.002	0.002	0.000	0.000	0.000	0.000
68	A	314	PHE	0	-0.057	-0.031	44.869	0.001	0.001	0.000	0.000	0.000	0.000
69	A	315	THR	0	0.006	-0.007	41.938	0.004	0.004	0.000	0.000	0.000	0.000
70	A	316	ASP	-1	-0.923	-0.943	43.251	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	317	PHE	0	0.037	0.019	36.490	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	318	ALA	0	0.016	0.003	35.647	0.000	0.000	0.000	0.000	0.000	0.000
73	A	319	SER	0	-0.035	-0.040	32.807	0.003	0.003	0.000	0.000	0.000	0.000
74	A	320	TYR	0	0.001	-0.013	25.367	0.001	0.001	0.000	0.000	0.000	0.000
75	A	321	GLU	-1	-0.794	-0.884	28.368	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	322	VAL	0	-0.022	-0.016	21.562	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	323	VAL	0	0.000	-0.004	24.786	0.018	0.018	0.000	0.000	0.000	0.000
78	A	324	VAL	0	0.000	-0.023	20.191	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	325	ASP	-1	-0.804	-0.898	22.573	0.084	0.084	0.000	0.000	0.000	0.000
80	A	326	GLU	-1	-0.944	-0.968	24.958	0.014	0.014	0.000	0.000	0.000	0.000
81	A	327	LYS	1	0.930	0.979	26.147	-0.092	-0.092	0.000	0.000	0.000	0.000
82	A	328	PRO	0	-0.006	-0.006	26.011	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	329	PHE	0	-0.054	-0.021	19.129	0.021	0.021	0.000	0.000	0.000	0.000
84	A	330	LEU	0	-0.015	0.000	20.888	0.003	0.003	0.000	0.000	0.000	0.000
85	A	331	GLN	0	0.000	-0.002	25.270	0.005	0.005	0.000	0.000	0.000	0.000
86	A	332	CYS	0	-0.028	0.013	27.943	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	333	THR	0	0.011	0.012	29.804	0.007	0.007	0.000	0.000	0.000	0.000
88	A	334	ARG	1	0.860	0.917	31.708	0.106	0.106	0.000	0.000	0.000	0.000
89	A	335	SER	0	0.040	0.025	35.567	0.001	0.001	0.000	0.000	0.000	0.000
90	A	336	ILE	0	-0.086	-0.053	36.181	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	337	GLU	-1	-0.809	-0.889	40.490	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	338	THR	0	-0.012	-0.030	43.513	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	339	GLY	0	0.009	-0.002	45.605	0.001	0.001	0.000	0.000	0.000	0.000
94	A	340	LYS	1	0.835	0.897	44.119	0.071	0.071	0.000	0.000	0.000	0.000
95	A	341	THR	0	-0.037	-0.005	41.513	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	342	ASN	0	-0.054	-0.026	40.158	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	343	TYR	0	0.031	0.013	34.999	0.002	0.002	0.000	0.000	0.000	0.000
98	A	344	ASN	0	-0.018	-0.021	34.210	0.004	0.004	0.000	0.000	0.000	0.000
99	A	345	THR	0	0.020	0.026	28.546	0.005	0.005	0.000	0.000	0.000	0.000
100	A	346	CYS	0	-0.055	-0.001	29.601	0.012	0.012	0.000	0.000	0.000	0.000
101	A	347	TYR	0	0.044	0.009	19.400	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	348	THR	0	-0.025	-0.009	24.264	0.018	0.018	0.000	0.000	0.000	0.000
103	A	349	ALA	0	0.010	-0.008	19.266	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	350	GLY	0	0.029	0.025	19.085	0.032	0.032	0.000	0.000	0.000	0.000
105	A	351	VAL	0	-0.036	-0.019	13.888	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	352	CYS	0	-0.033	0.002	15.342	0.029	0.029	0.000	0.000	0.000	0.000
107	A	353	LEU	0	-0.003	-0.003	13.596	0.048	0.048	0.000	0.000	0.000	0.000
108	A	354	LEU	0	-0.001	0.004	14.162	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	355	LYS	1	0.869	0.925	14.408	-0.528	-0.528	0.000	0.000	0.000	0.000
110	A	356	ALA	0	0.002	-0.006	15.158	-0.075	-0.075	0.000	0.000	0.000	0.000
111	A	357	ARG	1	0.894	0.932	16.269	-0.157	-0.157	0.000	0.000	0.000	0.000
112	A	358	GLN	0	0.026	0.036	18.279	0.020	0.020	0.000	0.000	0.000	0.000
113	A	359	LYS	1	0.811	0.887	18.925	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	360	ILE	0	0.022	0.023	16.204	0.013	0.013	0.000	0.000	0.000	0.000
115	A	361	ALA	0	-0.001	-0.008	20.858	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	362	VAL	0	0.013	0.012	23.278	0.006	0.006	0.000	0.000	0.000	0.000
117	A	363	LYS	1	0.881	0.928	25.833	0.028	0.028	0.000	0.000	0.000	0.000
118	A	364	MET	0	-0.005	0.015	29.542	0.000	0.000	0.000	0.000	0.000	0.000
119	A	365	VAL	0	-0.004	-0.005	32.461	0.008	0.008	0.000	0.000	0.000	0.000
120	A	366	HIS	0	0.002	-0.008	35.477	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	367	ALA	0	0.031	0.009	38.306	0.005	0.005	0.000	0.000	0.000	0.000
122	A	368	ASP	-1	-0.812	-0.888	40.136	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	369	ILE	0	-0.007	0.005	36.274	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	370	SER	0	-0.004	-0.004	37.923	0.001	0.001	0.000	0.000	0.000	0.000
125	A	371	ILE	0	0.017	-0.007	31.284	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	372	ASN	0	-0.014	-0.022	32.577	0.002	0.002	0.000	0.000	0.000	0.000
127	A	373	MET	0	0.007	0.033	28.091	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	374	SER	0	0.010	0.007	28.676	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	375	LYS	1	0.955	0.971	24.246	0.259	0.259	0.000	0.000	0.000	0.000
130	A	376	HIS	0	-0.004	-0.006	23.336	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	377	THR	0	-0.051	-0.044	25.351	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	378	THR	0	0.041	0.019	26.436	0.011	0.011	0.000	0.000	0.000	0.000
133	A	379	PHE	0	-0.046	-0.027	20.778	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	380	PHE	0	0.008	0.001	19.948	0.020	0.020	0.000	0.000	0.000	0.000
135	A	381	GLY	0	0.020	0.008	16.671	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	382	ALA	0	-0.009	0.005	13.969	0.085	0.085	0.000	0.000	0.000	0.000
137	A	383	ILE	0	-0.026	-0.020	8.573	-0.200	-0.200	0.000	0.000	0.000	0.000
138	A	384	ARG	1	0.778	0.867	5.159	-0.880	-0.880	0.000	0.000	0.000	0.000
139	A	385	LEU	0	-0.020	-0.024	6.440	-0.816	-0.816	0.000	0.000	0.000	0.000
140	A	386	GLY	0	0.024	0.013	4.770	0.377	0.452	-0.001	-0.005	-0.069	0.000
141	A	387	GLU	-1	-0.792	-0.863	5.795	2.350	2.350	0.000	0.000	0.000	0.000
142	A	388	ALA	0	-0.014	0.023	8.168	-0.294	-0.294	0.000	0.000	0.000	0.000
143	A	389	PRO	0	0.006	-0.009	11.882	0.143	0.143	0.000	0.000	0.000	0.000
144	A	390	ALA	0	-0.004	0.013	13.890	-0.146	-0.146	0.000	0.000	0.000	0.000

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