FMO DATABASE

FMODB ID: MVG7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1546195.622592
FMO2-HF: Nuclear repulsion	1484821.836604
FMO2-HF: Total energy	-61373.785988
FMO2-MP2: Total energy	-61554.908123

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.
69.316	74.421	0.955	-2.376	-3.686	0.018

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 : -0.779 / q_NPA : -0.865

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	0.034	0.023	3.862	-7.903	-5.988	0.011	-0.935	-0.992	0.002
4	A	10	ASP	-1	-0.741	-0.846	7.141	29.382	29.382	0.000	0.000	0.000	0.000
5	A	11	LEU	0	-0.054	-0.024	10.658	-1.014	-1.014	0.000	0.000	0.000	0.000
6	A	12	VAL	0	-0.029	-0.017	12.987	-0.676	-0.676	0.000	0.000	0.000	0.000
7	A	13	ASN	0	0.038	0.008	16.441	0.063	0.063	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.912	-0.973	20.081	14.313	14.313	0.000	0.000	0.000	0.000
9	A	15	ARG	1	0.793	0.893	22.027	-12.940	-12.940	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.756	-0.831	17.271	17.286	17.286	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.880	-0.925	18.754	14.153	14.153	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.029	-0.023	13.760	0.356	0.356	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.045	-0.025	15.610	-0.898	-0.898	0.000	0.000	0.000	0.000
14	A	20	GLY	0	-0.003	0.004	13.167	-0.536	-0.536	0.000	0.000	0.000	0.000
15	A	21	GLN	0	-0.036	-0.019	7.502	-0.445	-0.445	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.021	0.003	7.883	-1.152	-1.152	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.021	0.015	2.604	1.381	3.403	0.910	-1.140	-1.792	0.016
18	A	24	ARG	1	0.963	0.966	3.373	-38.894	-38.104	0.036	-0.272	-0.553	0.000
19	A	25	THR	0	-0.027	-0.025	4.419	-3.949	-3.759	-0.001	-0.017	-0.173	0.000
20	A	26	ASP	-1	-0.828	-0.898	6.225	28.870	28.870	0.000	0.000	0.000	0.000
21	A	27	PRO	0	0.011	0.008	8.766	-2.104	-2.104	0.000	0.000	0.000	0.000
22	A	28	ALA	0	-0.029	-0.016	12.131	-2.294	-2.294	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.017	-0.003	8.173	-0.823	-0.823	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.793	0.887	11.575	-21.183	-21.183	0.000	0.000	0.000	0.000
25	A	31	TRP	0	0.056	0.031	8.809	0.949	0.949	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.745	-0.852	14.230	17.281	17.281	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.821	0.891	15.160	-17.673	-17.673	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.001	0.015	10.146	1.387	1.387	0.000	0.000	0.000	0.000
29	A	35	ARG	1	0.860	0.929	11.692	-22.380	-22.380	0.000	0.000	0.000	0.000
30	A	36	VAL	0	-0.035	-0.015	11.040	1.842	1.842	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.010	-0.005	12.876	-1.133	-1.133	0.000	0.000	0.000	0.000
32	A	38	ASN	0	0.002	-0.021	15.074	0.285	0.285	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.014	0.009	17.879	-0.345	-0.345	0.000	0.000	0.000	0.000
34	A	40	PHE	0	-0.006	-0.007	20.783	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.017	0.014	24.033	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.843	0.895	25.737	-9.450	-9.450	0.000	0.000	0.000	0.000
37	A	43	ASN	0	0.050	0.046	29.436	-0.076	-0.076	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.079	-0.086	32.343	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	45	GLN	0	-0.067	-0.033	35.883	-0.229	-0.229	0.000	0.000	0.000	0.000
40	A	46	GLY	0	-0.030	-0.004	34.275	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	47	GLN	0	-0.031	-0.009	32.381	0.083	0.083	0.000	0.000	0.000	0.000
42	A	48	LEU	0	0.010	-0.007	27.193	0.127	0.127	0.000	0.000	0.000	0.000
43	A	49	TRP	0	0.026	0.017	22.095	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	50	ILE	0	-0.036	-0.005	24.419	0.415	0.415	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.031	0.027	20.539	-0.417	-0.417	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.721	0.851	22.738	-10.325	-10.325	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.814	0.883	15.976	-15.444	-15.444	0.000	0.000	0.000	0.000
48	A	61	PRO	0	0.033	0.007	19.143	0.118	0.118	0.000	0.000	0.000	0.000
49	A	62	ASN	0	-0.025	-0.002	20.740	-0.270	-0.270	0.000	0.000	0.000	0.000
50	A	63	ALA	0	-0.013	0.006	21.151	-0.488	-0.488	0.000	0.000	0.000	0.000
51	A	64	LEU	0	-0.007	0.006	21.784	0.374	0.374	0.000	0.000	0.000	0.000
52	A	65	ASP	-1	-0.758	-0.870	17.505	15.354	15.354	0.000	0.000	0.000	0.000
53	A	66	VAL	0	-0.023	-0.022	18.039	-0.706	-0.706	0.000	0.000	0.000	0.000
54	A	67	SER	0	-0.051	-0.044	20.138	0.073	0.073	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.003	0.004	16.253	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	69	GLY	0	-0.041	-0.035	15.188	-0.578	-0.578	0.000	0.000	0.000	0.000
57	A	70	GLY	0	0.033	0.040	11.061	0.180	0.180	0.000	0.000	0.000	0.000
58	A	71	ALA	0	-0.032	-0.021	7.121	-0.884	-0.884	0.000	0.000	0.000	0.000
59	A	72	VAL	0	-0.021	-0.001	8.113	1.099	1.099	0.000	0.000	0.000	0.000
60	A	73	GLN	0	-0.052	-0.042	4.564	7.448	7.636	-0.001	-0.012	-0.176	0.000
61	A	74	SER	0	-0.105	-0.085	6.251	-3.539	-3.539	0.000	0.000	0.000	0.000
62	A	75	GLY	0	-0.009	-0.009	8.130	0.808	0.808	0.000	0.000	0.000	0.000
63	A	76	GLU	-1	-0.779	-0.837	9.208	26.191	26.191	0.000	0.000	0.000	0.000
64	A	77	THR	0	-0.002	-0.013	11.393	-0.606	-0.606	0.000	0.000	0.000	0.000
65	A	78	TYR	0	-0.027	-0.068	14.342	0.543	0.543	0.000	0.000	0.000	0.000
66	A	79	GLU	-1	-0.823	-0.900	16.018	13.821	13.821	0.000	0.000	0.000	0.000
67	A	80	GLU	-1	-0.891	-0.939	13.396	19.251	19.251	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.031	0.026	11.853	0.208	0.208	0.000	0.000	0.000	0.000
69	A	82	PHE	0	-0.028	-0.018	12.787	-0.362	-0.362	0.000	0.000	0.000	0.000
70	A	83	ARG	1	0.754	0.816	15.875	-14.839	-14.839	0.000	0.000	0.000	0.000
71	A	84	ARG	1	0.709	0.815	8.735	-26.244	-26.244	0.000	0.000	0.000	0.000
72	A	85	GLU	-1	-0.775	-0.881	10.162	23.212	23.212	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.017	-0.014	13.449	-0.716	-0.716	0.000	0.000	0.000	0.000
74	A	87	ARG	1	0.786	0.859	14.929	-16.338	-16.338	0.000	0.000	0.000	0.000
75	A	88	GLU	-1	-0.879	-0.929	10.074	23.122	23.122	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.763	-0.880	13.845	16.442	16.442	0.000	0.000	0.000	0.000
77	A	90	LEU	0	-0.068	-0.057	16.052	-0.919	-0.919	0.000	0.000	0.000	0.000
78	A	91	ASN	0	-0.062	-0.021	18.553	-0.309	-0.309	0.000	0.000	0.000	0.000
79	A	92	VAL	0	-0.055	-0.028	19.840	-0.640	-0.640	0.000	0.000	0.000	0.000
80	A	93	GLU	-1	-0.760	-0.843	19.577	14.506	14.506	0.000	0.000	0.000	0.000
81	A	94	ILE	0	0.021	-0.002	19.560	-0.619	-0.619	0.000	0.000	0.000	0.000
82	A	95	ASP	-1	-0.856	-0.890	21.556	12.690	12.690	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.047	-0.009	24.446	-0.442	-0.442	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.029	-0.015	25.627	-0.435	-0.435	0.000	0.000	0.000	0.000
85	A	98	SER	0	-0.035	-0.004	27.474	0.100	0.100	0.000	0.000	0.000	0.000
86	A	99	TRP	0	0.024	-0.003	22.928	0.150	0.150	0.000	0.000	0.000	0.000
87	A	100	ARG	1	0.854	0.920	25.911	-10.241	-10.241	0.000	0.000	0.000	0.000
88	A	101	PRO	0	0.046	0.018	23.827	0.205	0.205	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.121	-0.051	24.533	-0.557	-0.557	0.000	0.000	0.000	0.000
90	A	103	ALA	0	0.007	-0.007	24.500	-0.453	-0.453	0.000	0.000	0.000	0.000
91	A	104	SER	0	0.047	0.016	21.348	0.425	0.425	0.000	0.000	0.000	0.000
92	A	105	PHE	0	-0.052	-0.026	21.514	-0.728	-0.728	0.000	0.000	0.000	0.000
93	A	106	SER	0	0.060	0.033	20.866	0.545	0.545	0.000	0.000	0.000	0.000
94	A	107	PRO	0	-0.012	0.035	18.557	-0.672	-0.672	0.000	0.000	0.000	0.000
95	A	108	PHE	0	0.011	-0.004	20.538	-0.348	-0.348	0.000	0.000	0.000	0.000
96	A	109	GLN	0	-0.068	-0.034	24.627	-0.344	-0.344	0.000	0.000	0.000	0.000
97	A	110	THR	0	-0.115	-0.067	23.532	-0.329	-0.329	0.000	0.000	0.000	0.000
98	A	111	THR	0	-0.051	-0.052	24.548	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	112	LEU	0	-0.037	-0.016	20.428	0.124	0.124	0.000	0.000	0.000	0.000
100	A	113	SER	0	-0.031	-0.045	16.198	0.405	0.405	0.000	0.000	0.000	0.000
101	A	114	SER	0	-0.031	-0.048	14.337	0.776	0.776	0.000	0.000	0.000	0.000
102	A	115	PHE	0	0.025	0.014	16.291	-1.207	-1.207	0.000	0.000	0.000	0.000
103	A	116	MET	0	0.024	0.038	15.839	0.715	0.715	0.000	0.000	0.000	0.000
104	A	117	CYS	0	-0.058	-0.007	17.614	-1.090	-1.090	0.000	0.000	0.000	0.000
105	A	118	VAL	0	0.029	0.004	18.561	0.493	0.493	0.000	0.000	0.000	0.000
106	A	119	TYR	0	0.069	0.025	18.173	-0.377	-0.377	0.000	0.000	0.000	0.000
107	A	120	GLU	-1	-0.761	-0.823	22.719	9.553	9.553	0.000	0.000	0.000	0.000
108	A	121	LEU	0	0.027	0.012	22.568	0.003	0.003	0.000	0.000	0.000	0.000
109	A	122	ARG	1	0.783	0.875	25.900	-9.389	-9.389	0.000	0.000	0.000	0.000
110	A	123	SER	0	0.050	0.015	28.437	-0.082	-0.082	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.767	-0.863	30.212	8.473	8.473	0.000	0.000	0.000	0.000
112	A	125	ALA	0	-0.030	0.005	30.362	-0.155	-0.155	0.000	0.000	0.000	0.000
113	A	126	THR	0	0.011	-0.008	27.860	0.229	0.229	0.000	0.000	0.000	0.000
114	A	127	PRO	0	0.024	0.023	23.416	-0.104	-0.104	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.009	0.004	24.151	-0.225	-0.225	0.000	0.000	0.000	0.000
116	A	129	PHE	0	0.005	0.008	21.287	0.319	0.319	0.000	0.000	0.000	0.000
117	A	130	ASN	0	0.045	0.024	15.460	-0.782	-0.782	0.000	0.000	0.000	0.000
118	A	131	PRO	0	0.009	-0.014	19.042	0.225	0.225	0.000	0.000	0.000	0.000
119	A	132	ASN	0	-0.098	-0.041	14.480	-0.225	-0.225	0.000	0.000	0.000	0.000
120	A	133	ASP	-1	-0.865	-0.923	14.810	16.782	16.782	0.000	0.000	0.000	0.000
121	A	134	ILE	0	-0.069	-0.012	16.829	-0.405	-0.405	0.000	0.000	0.000	0.000
122	A	135	SER	0	-0.032	-0.036	20.346	-0.378	-0.378	0.000	0.000	0.000	0.000
123	A	136	GLY	0	0.012	-0.003	23.551	-0.452	-0.452	0.000	0.000	0.000	0.000
124	A	137	GLY	0	0.014	-0.004	24.406	0.403	0.403	0.000	0.000	0.000	0.000
125	A	138	GLU	-1	-0.828	-0.874	26.191	9.150	9.150	0.000	0.000	0.000	0.000
126	A	139	TRP	0	0.007	-0.006	28.712	0.245	0.245	0.000	0.000	0.000	0.000
127	A	140	LEU	0	-0.017	-0.001	29.090	-0.350	-0.350	0.000	0.000	0.000	0.000
128	A	141	THR	0	0.010	-0.015	31.638	0.193	0.193	0.000	0.000	0.000	0.000
129	A	142	PRO	0	0.038	-0.001	31.031	0.103	0.103	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.871	-0.919	32.088	7.811	7.811	0.000	0.000	0.000	0.000
131	A	144	HIS	0	0.036	0.014	34.455	0.120	0.120	0.000	0.000	0.000	0.000
132	A	145	LEU	0	0.005	0.015	26.648	0.050	0.050	0.000	0.000	0.000	0.000
133	A	146	LEU	0	-0.028	-0.024	29.149	0.135	0.135	0.000	0.000	0.000	0.000
134	A	147	ALA	0	-0.026	-0.005	31.537	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	148	ARG	1	0.827	0.898	30.295	-9.212	-9.212	0.000	0.000	0.000	0.000
136	A	149	ILE	0	-0.026	-0.010	26.957	0.045	0.045	0.000	0.000	0.000	0.000
137	A	150	ALA	0	-0.066	-0.031	30.020	0.014	0.014	0.000	0.000	0.000	0.000
138	A	151	ALA	0	-0.035	-0.011	33.239	-0.154	-0.154	0.000	0.000	0.000	0.000
139	A	152	GLY	0	0.003	0.011	31.108	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	153	GLU	-1	-0.849	-0.930	28.785	9.608	9.608	0.000	0.000	0.000	0.000
141	A	154	ALA	0	-0.008	-0.005	24.496	0.195	0.195	0.000	0.000	0.000	0.000
142	A	155	ALA	0	0.025	0.006	23.058	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	156	LYS	1	0.869	0.934	15.400	-15.693	-15.693	0.000	0.000	0.000	0.000
144	A	157	GLY	0	0.014	0.003	20.278	-0.392	-0.392	0.000	0.000	0.000	0.000
145	A	158	ASP	-1	-0.753	-0.860	18.935	14.290	14.290	0.000	0.000	0.000	0.000
146	A	159	LEU	0	0.009	0.023	21.509	-0.447	-0.447	0.000	0.000	0.000	0.000
147	A	160	ALA	0	0.029	0.002	23.250	-0.416	-0.416	0.000	0.000	0.000	0.000
148	A	161	GLU	-1	-0.758	-0.828	24.896	10.878	10.878	0.000	0.000	0.000	0.000
149	A	162	LEU	0	0.025	0.001	19.969	-0.323	-0.323	0.000	0.000	0.000	0.000
150	A	163	VAL	0	0.029	0.019	24.674	-0.265	-0.265	0.000	0.000	0.000	0.000
151	A	164	ARG	1	0.922	0.958	27.500	-9.688	-9.688	0.000	0.000	0.000	0.000
152	A	165	ARG	1	0.814	0.912	26.096	-11.075	-11.075	0.000	0.000	0.000	0.000
153	A	166	CYS	0	-0.050	-0.005	26.073	0.008	0.008	0.000	0.000	0.000	0.000
154	A	167	TYR	0	-0.071	-0.058	27.179	-0.175	-0.175	0.000	0.000	0.000	0.000
155	A	168	ARG	1	0.920	0.953	31.679	-8.491	-8.491	0.000	0.000	0.000	0.000

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