FMO DATABASE

FMODB ID: LZ829

Calculation Name: 2O5F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O5F

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RY71

Base Structure: X-ray

Registration Date: 2023-09-20

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1544480.837192
FMO2-HF: Nuclear repulsion	1483107.991697
FMO2-HF: Total energy	-61372.845495
FMO2-MP2: Total energy	-61554.046607

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:7:GLU)

Summations of interaction energy for fragment #1(A:7:GLU)

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.
67.047	71.261	0.195	-1.717	-2.692	0.006

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.907 / q_NPA : -0.950

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	9	LEU	0	0.015	0.005	3.818	-2.033	-0.095	-0.021	-0.890	-1.027	0.004
4	A	10	ASP	-1	-0.731	-0.848	6.673	23.949	23.949	0.000	0.000	0.000	0.000
5	A	11	LEU	0	-0.071	-0.032	10.332	-0.420	-0.420	0.000	0.000	0.000	0.000
6	A	12	VAL	0	-0.022	-0.007	12.907	-0.564	-0.564	0.000	0.000	0.000	0.000
7	A	13	ASN	0	-0.019	-0.008	16.122	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.878	-0.971	19.662	12.981	12.981	0.000	0.000	0.000	0.000
9	A	15	ARG	1	0.831	0.917	22.240	-11.319	-11.319	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.798	-0.893	17.427	15.415	15.415	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.906	-0.939	19.104	12.673	12.673	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.008	-0.013	14.074	0.243	0.243	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.056	-0.030	15.932	-0.696	-0.696	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.002	0.002	13.922	-0.370	-0.370	0.000	0.000	0.000	0.000
15	A	21	GLN	0	-0.060	-0.033	8.264	0.162	0.162	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.012	-0.001	8.171	-1.026	-1.026	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.016	0.019	3.308	1.186	1.900	0.045	-0.236	-0.523	0.001
18	A	24	ARG	1	1.005	0.988	2.967	-35.852	-34.684	0.173	-0.555	-0.786	0.001
19	A	25	THR	0	-0.041	-0.031	4.408	-3.930	-3.724	-0.001	-0.015	-0.190	0.000
20	A	26	ASP	-1	-0.857	-0.911	6.255	25.059	25.059	0.000	0.000	0.000	0.000
21	A	27	PRO	0	0.014	0.004	8.544	-1.681	-1.681	0.000	0.000	0.000	0.000
22	A	28	ALA	0	-0.062	-0.033	11.917	-1.904	-1.904	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.035	-0.019	7.962	-1.227	-1.227	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.874	0.942	11.763	-18.087	-18.087	0.000	0.000	0.000	0.000
25	A	31	TRP	0	0.058	0.015	8.380	1.061	1.061	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.831	-0.903	13.693	15.754	15.754	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.892	0.943	14.263	-16.780	-16.780	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.000	0.015	9.592	1.020	1.020	0.000	0.000	0.000	0.000
29	A	35	ARG	1	0.916	0.974	11.410	-19.231	-19.231	0.000	0.000	0.000	0.000
30	A	36	VAL	0	-0.007	0.006	10.892	1.821	1.821	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.010	-0.003	12.697	-1.264	-1.264	0.000	0.000	0.000	0.000
32	A	38	ASN	0	0.017	-0.011	14.811	0.553	0.553	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.001	0.008	17.575	-0.476	-0.476	0.000	0.000	0.000	0.000
34	A	40	PHE	0	0.008	0.005	20.394	0.080	0.080	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.022	0.027	23.573	-0.125	-0.125	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.883	0.937	25.221	-9.409	-9.409	0.000	0.000	0.000	0.000
37	A	43	ASN	0	0.059	0.051	28.950	-0.112	-0.112	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.091	-0.090	31.863	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	45	GLN	0	-0.038	-0.019	34.939	-0.288	-0.288	0.000	0.000	0.000	0.000
40	A	46	GLY	0	-0.044	-0.010	34.006	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	47	GLN	0	-0.034	-0.018	32.257	0.106	0.106	0.000	0.000	0.000	0.000
42	A	48	LEU	0	0.009	-0.011	26.871	0.096	0.096	0.000	0.000	0.000	0.000
43	A	49	TRP	0	0.038	0.025	21.704	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	50	ILE	0	-0.029	-0.008	24.116	0.437	0.437	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.019	0.021	20.382	-0.368	-0.368	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.916	0.973	22.740	-10.862	-10.862	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.927	0.970	16.480	-15.290	-15.290	0.000	0.000	0.000	0.000
48	A	61	PRO	0	0.031	0.011	18.826	0.184	0.184	0.000	0.000	0.000	0.000
49	A	62	ASN	0	-0.046	-0.047	20.310	-0.286	-0.286	0.000	0.000	0.000	0.000
50	A	63	ALA	0	-0.015	-0.008	20.529	-0.490	-0.490	0.000	0.000	0.000	0.000
51	A	64	LEU	0	-0.018	-0.003	21.588	0.291	0.291	0.000	0.000	0.000	0.000
52	A	65	ASP	-1	-0.770	-0.892	17.049	15.485	15.485	0.000	0.000	0.000	0.000
53	A	66	VAL	0	-0.009	-0.011	17.656	-0.701	-0.701	0.000	0.000	0.000	0.000
54	A	67	SER	0	-0.056	-0.048	19.626	0.152	0.152	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.024	-0.004	15.462	0.052	0.052	0.000	0.000	0.000	0.000
56	A	69	GLY	0	-0.031	-0.026	14.811	-0.734	-0.734	0.000	0.000	0.000	0.000
57	A	70	GLY	0	0.074	0.072	10.765	0.466	0.466	0.000	0.000	0.000	0.000
58	A	71	ALA	0	-0.046	-0.031	6.880	-0.959	-0.959	0.000	0.000	0.000	0.000
59	A	72	VAL	0	-0.013	0.003	8.426	0.823	0.823	0.000	0.000	0.000	0.000
60	A	73	GLN	0	-0.052	-0.032	4.559	2.205	2.393	-0.001	-0.021	-0.166	0.000
61	A	74	SER	0	-0.083	-0.068	5.957	-3.059	-3.059	0.000	0.000	0.000	0.000
62	A	75	GLY	0	-0.025	-0.019	7.891	0.972	0.972	0.000	0.000	0.000	0.000
63	A	76	GLU	-1	-0.774	-0.856	9.141	23.838	23.838	0.000	0.000	0.000	0.000
64	A	77	THR	0	-0.043	-0.015	11.167	-0.690	-0.690	0.000	0.000	0.000	0.000
65	A	78	TYR	0	-0.011	-0.042	13.550	0.893	0.893	0.000	0.000	0.000	0.000
66	A	79	GLU	-1	-0.867	-0.945	15.252	13.503	13.503	0.000	0.000	0.000	0.000
67	A	80	GLU	-1	-0.917	-0.967	13.105	18.103	18.103	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.031	0.032	11.083	0.388	0.388	0.000	0.000	0.000	0.000
69	A	82	PHE	0	-0.035	-0.016	11.981	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	83	ARG	1	0.794	0.868	15.125	-14.498	-14.498	0.000	0.000	0.000	0.000
71	A	84	ARG	1	0.765	0.864	7.910	-26.049	-26.049	0.000	0.000	0.000	0.000
72	A	85	GLU	-1	-0.761	-0.898	9.525	22.860	22.860	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.020	-0.014	12.739	-0.687	-0.687	0.000	0.000	0.000	0.000
74	A	87	ARG	1	0.878	0.945	14.232	-16.219	-16.219	0.000	0.000	0.000	0.000
75	A	88	GLU	-1	-0.924	-0.949	9.648	23.157	23.157	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.822	-0.921	13.411	17.385	17.385	0.000	0.000	0.000	0.000
77	A	90	LEU	0	-0.097	-0.067	15.688	-0.939	-0.939	0.000	0.000	0.000	0.000
78	A	91	ASN	0	-0.070	-0.016	17.855	-0.254	-0.254	0.000	0.000	0.000	0.000
79	A	92	VAL	0	-0.052	-0.033	19.032	-0.739	-0.739	0.000	0.000	0.000	0.000
80	A	93	GLU	-1	-0.870	-0.934	19.125	14.188	14.188	0.000	0.000	0.000	0.000
81	A	94	ILE	0	0.019	-0.008	18.436	-0.589	-0.589	0.000	0.000	0.000	0.000
82	A	95	ASP	-1	-0.841	-0.897	21.132	12.495	12.495	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.064	-0.021	23.652	-0.443	-0.443	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.041	-0.020	24.442	-0.426	-0.426	0.000	0.000	0.000	0.000
85	A	98	SER	0	-0.024	0.005	26.440	0.046	0.046	0.000	0.000	0.000	0.000
86	A	99	TRP	0	0.021	-0.001	21.739	0.131	0.131	0.000	0.000	0.000	0.000
87	A	100	ARG	1	0.850	0.924	25.221	-9.953	-9.953	0.000	0.000	0.000	0.000
88	A	101	PRO	0	0.032	0.008	23.247	0.162	0.162	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.076	-0.037	24.163	-0.453	-0.453	0.000	0.000	0.000	0.000
90	A	103	ALA	0	-0.001	-0.012	24.200	-0.441	-0.441	0.000	0.000	0.000	0.000
91	A	104	SER	0	0.020	0.017	21.968	0.410	0.410	0.000	0.000	0.000	0.000
92	A	105	PHE	0	-0.021	-0.014	21.233	-0.655	-0.655	0.000	0.000	0.000	0.000
93	A	106	SER	0	0.053	0.032	20.515	0.643	0.643	0.000	0.000	0.000	0.000
94	A	107	PRO	0	0.001	0.018	18.014	-0.490	-0.490	0.000	0.000	0.000	0.000
95	A	108	PHE	0	0.022	0.012	20.183	-0.337	-0.337	0.000	0.000	0.000	0.000
96	A	109	GLN	0	-0.083	-0.038	23.965	-0.314	-0.314	0.000	0.000	0.000	0.000
97	A	110	THR	0	-0.121	-0.059	23.377	-0.324	-0.324	0.000	0.000	0.000	0.000
98	A	111	THR	0	-0.079	-0.079	24.102	-0.087	-0.087	0.000	0.000	0.000	0.000
99	A	112	LEU	0	-0.018	-0.008	20.013	0.168	0.168	0.000	0.000	0.000	0.000
100	A	113	SER	0	-0.011	-0.047	16.113	0.348	0.348	0.000	0.000	0.000	0.000
101	A	114	SER	0	-0.049	-0.044	13.946	0.589	0.589	0.000	0.000	0.000	0.000
102	A	115	PHE	0	0.021	0.013	15.765	-0.944	-0.944	0.000	0.000	0.000	0.000
103	A	116	MET	0	-0.002	0.022	15.626	0.648	0.648	0.000	0.000	0.000	0.000
104	A	117	CYS	0	-0.016	0.010	17.434	-1.022	-1.022	0.000	0.000	0.000	0.000
105	A	118	VAL	0	0.006	-0.004	18.454	0.501	0.501	0.000	0.000	0.000	0.000
106	A	119	TYR	0	0.052	0.018	17.502	-0.405	-0.405	0.000	0.000	0.000	0.000
107	A	120	GLU	-1	-0.774	-0.879	22.313	9.604	9.604	0.000	0.000	0.000	0.000
108	A	121	LEU	0	0.030	0.009	21.865	-0.131	-0.131	0.000	0.000	0.000	0.000
109	A	122	ARG	1	0.795	0.886	24.973	-9.420	-9.420	0.000	0.000	0.000	0.000
110	A	123	SER	0	0.060	0.015	27.569	-0.097	-0.097	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.784	-0.880	29.393	8.503	8.503	0.000	0.000	0.000	0.000
112	A	125	ALA	0	-0.036	0.000	29.017	-0.150	-0.150	0.000	0.000	0.000	0.000
113	A	126	THR	0	-0.015	-0.017	27.526	0.188	0.188	0.000	0.000	0.000	0.000
114	A	127	PRO	0	0.024	0.014	22.996	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.006	0.015	23.776	-0.179	-0.179	0.000	0.000	0.000	0.000
116	A	129	PHE	0	0.016	-0.001	20.534	0.262	0.262	0.000	0.000	0.000	0.000
117	A	130	ASN	0	0.056	0.037	14.790	-0.890	-0.890	0.000	0.000	0.000	0.000
118	A	131	PRO	0	-0.019	-0.038	18.548	0.323	0.323	0.000	0.000	0.000	0.000
119	A	132	ASN	0	-0.073	-0.023	13.903	-0.612	-0.612	0.000	0.000	0.000	0.000
120	A	133	ASP	-1	-0.905	-0.945	14.586	18.507	18.507	0.000	0.000	0.000	0.000
121	A	134	ILE	0	-0.049	-0.010	16.646	-0.433	-0.433	0.000	0.000	0.000	0.000
122	A	135	SER	0	-0.022	-0.016	19.974	-0.396	-0.396	0.000	0.000	0.000	0.000
123	A	136	GLY	0	-0.002	-0.005	23.336	-0.484	-0.484	0.000	0.000	0.000	0.000
124	A	137	GLY	0	0.004	-0.007	24.382	0.411	0.411	0.000	0.000	0.000	0.000
125	A	138	GLU	-1	-0.875	-0.917	26.197	9.232	9.232	0.000	0.000	0.000	0.000
126	A	139	TRP	0	-0.008	-0.003	28.507	0.242	0.242	0.000	0.000	0.000	0.000
127	A	140	LEU	0	-0.024	-0.009	28.818	-0.310	-0.310	0.000	0.000	0.000	0.000
128	A	141	THR	0	0.043	0.025	31.186	0.192	0.192	0.000	0.000	0.000	0.000
129	A	142	PRO	0	0.073	0.012	30.777	0.071	0.071	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.960	-0.972	31.853	7.687	7.687	0.000	0.000	0.000	0.000
131	A	144	HIS	0	0.049	0.018	34.065	0.055	0.055	0.000	0.000	0.000	0.000
132	A	145	LEU	0	0.002	0.014	26.285	0.061	0.061	0.000	0.000	0.000	0.000
133	A	146	LEU	0	-0.022	-0.027	29.104	0.145	0.145	0.000	0.000	0.000	0.000
134	A	147	ALA	0	-0.018	0.002	31.278	0.002	0.002	0.000	0.000	0.000	0.000
135	A	148	ARG	1	0.857	0.926	29.739	-9.371	-9.371	0.000	0.000	0.000	0.000
136	A	149	ILE	0	-0.027	-0.014	26.428	0.091	0.091	0.000	0.000	0.000	0.000
137	A	150	ALA	0	-0.062	-0.032	29.581	0.023	0.023	0.000	0.000	0.000	0.000
138	A	151	ALA	0	-0.042	-0.017	32.653	-0.126	-0.126	0.000	0.000	0.000	0.000
139	A	152	GLY	0	-0.002	0.007	30.534	-0.124	-0.124	0.000	0.000	0.000	0.000
140	A	153	GLU	-1	-0.989	-0.990	29.073	9.569	9.569	0.000	0.000	0.000	0.000
141	A	154	ALA	0	-0.014	-0.008	24.024	0.188	0.188	0.000	0.000	0.000	0.000
142	A	155	ALA	0	0.021	0.000	23.008	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	156	LYS	1	0.865	0.940	15.172	-16.218	-16.218	0.000	0.000	0.000	0.000
144	A	157	GLY	0	0.008	-0.006	19.517	-0.445	-0.445	0.000	0.000	0.000	0.000
145	A	158	ASP	-1	-0.753	-0.840	18.572	13.587	13.587	0.000	0.000	0.000	0.000
146	A	159	LEU	0	-0.032	0.001	21.169	-0.332	-0.332	0.000	0.000	0.000	0.000
147	A	160	ALA	0	0.043	0.005	22.740	-0.355	-0.355	0.000	0.000	0.000	0.000
148	A	161	GLU	-1	-0.700	-0.798	24.226	10.781	10.781	0.000	0.000	0.000	0.000
149	A	162	LEU	0	0.034	0.013	19.706	-0.340	-0.340	0.000	0.000	0.000	0.000
150	A	163	VAL	0	0.005	0.008	24.405	-0.286	-0.286	0.000	0.000	0.000	0.000
151	A	164	ARG	1	0.957	0.977	27.254	-9.446	-9.446	0.000	0.000	0.000	0.000
152	A	165	ARG	1	0.817	0.905	25.760	-10.673	-10.673	0.000	0.000	0.000	0.000
153	A	166	CYS	0	-0.049	-0.005	25.358	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	167	TYR	0	-0.098	-0.055	26.848	-0.171	-0.171	0.000	0.000	0.000	0.000
155	A	168	ARG	1	0.914	0.951	31.244	-8.276	-8.276	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)