FMO DATABASE

FMODB ID: RY5Z8

Calculation Name: 3V2O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V2O

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H9E1

Base Structure: X-ray

Registration Date: 2023-09-26

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1449503.904236
FMO2-HF: Nuclear repulsion	1388143.761117
FMO2-HF: Total energy	-61360.143119
FMO2-MP2: Total energy	-61535.958649

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:151:LEU)

Summations of interaction energy for fragment #1(A:151:LEU)

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.
-7.801	-0.872	2.053	-2.694	-6.287	-0.005

Interaction energy analysis for fragmet #1(A:151:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / 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	153	VAL	0	0.081	0.027	3.410	-3.257	-1.246	0.020	-1.000	-1.030	0.003
4	A	154	HIS	0	0.022	0.011	6.062	-0.204	-0.204	0.000	0.000	0.000	0.000
5	A	155	GLN	0	0.003	0.007	2.801	-1.649	-0.401	0.392	-0.333	-1.306	-0.002
6	A	156	LEU	0	-0.025	-0.012	2.495	-1.835	-0.364	1.212	-0.549	-2.134	-0.003
7	A	157	ALA	0	0.015	0.009	4.547	0.196	0.307	-0.001	-0.014	-0.096	0.000
8	A	158	ALA	0	-0.005	-0.001	6.877	0.136	0.136	0.000	0.000	0.000	0.000
9	A	159	GLN	0	-0.062	-0.040	2.631	-1.198	-0.132	0.353	-0.409	-1.010	-0.003
10	A	160	GLY	0	0.014	0.021	6.799	0.111	0.111	0.000	0.000	0.000	0.000
11	A	161	GLU	-1	-0.918	-0.967	4.475	-1.515	-1.414	-0.001	-0.006	-0.094	0.000
12	A	162	MET	0	-0.013	-0.008	7.376	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	163	LEU	0	0.015	0.014	9.439	0.074	0.074	0.000	0.000	0.000	0.000
14	A	164	TYR	0	0.004	-0.002	5.179	0.080	0.080	0.000	0.000	0.000	0.000
15	A	165	LEU	0	-0.013	-0.001	7.255	0.086	0.086	0.000	0.000	0.000	0.000
16	A	166	ALA	0	0.007	-0.005	8.109	0.191	0.191	0.000	0.000	0.000	0.000
17	A	167	THR	0	-0.052	-0.030	8.944	0.128	0.128	0.000	0.000	0.000	0.000
18	A	168	ARG	1	0.837	0.913	2.605	0.229	1.150	0.078	-0.383	-0.617	0.000
19	A	169	ILE	0	-0.036	-0.020	9.065	0.140	0.140	0.000	0.000	0.000	0.000
20	A	170	GLU	-1	-0.935	-0.942	12.424	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	171	GLN	0	-0.103	-0.057	8.793	0.066	0.066	0.000	0.000	0.000	0.000
22	A	172	GLU	-1	-0.928	-0.966	11.403	0.696	0.696	0.000	0.000	0.000	0.000
23	A	173	ASN	0	-0.011	0.002	13.199	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	174	VAL	0	0.014	-0.009	9.793	0.021	0.021	0.000	0.000	0.000	0.000
25	A	175	ILE	0	0.005	0.006	12.426	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	176	ASN	0	0.004	-0.006	13.817	-0.066	-0.066	0.000	0.000	0.000	0.000
27	A	177	HIS	0	-0.006	0.014	12.060	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	178	THR	0	-0.001	0.008	12.753	-0.065	-0.065	0.000	0.000	0.000	0.000
29	A	179	ASP	-1	-0.815	-0.895	10.845	0.057	0.057	0.000	0.000	0.000	0.000
30	A	180	GLU	-1	-0.904	-0.968	12.018	0.416	0.416	0.000	0.000	0.000	0.000
31	A	181	GLU	-1	-0.906	-0.944	14.751	0.105	0.105	0.000	0.000	0.000	0.000
32	A	182	GLY	0	-0.034	-0.019	16.057	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	183	PHE	0	-0.014	-0.022	13.507	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	184	THR	0	0.076	0.028	13.198	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	185	PRO	0	0.005	-0.012	9.460	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	186	LEU	0	0.042	0.018	10.993	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	187	MET	0	-0.006	0.029	14.075	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	188	TRP	0	-0.016	-0.023	8.713	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	189	ALA	0	-0.009	0.009	11.707	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	190	ALA	0	-0.006	-0.007	12.502	0.009	0.009	0.000	0.000	0.000	0.000
41	A	191	ALA	0	-0.029	-0.016	13.824	0.013	0.013	0.000	0.000	0.000	0.000
42	A	192	HIS	0	-0.089	-0.060	11.021	0.016	0.016	0.000	0.000	0.000	0.000
43	A	193	GLY	0	0.011	-0.001	13.440	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	194	GLN	0	-0.041	-0.017	9.989	0.055	0.055	0.000	0.000	0.000	0.000
45	A	195	ILE	0	0.024	-0.003	13.915	0.003	0.003	0.000	0.000	0.000	0.000
46	A	196	ALA	0	0.028	0.019	14.682	0.011	0.011	0.000	0.000	0.000	0.000
47	A	197	VAL	0	0.032	0.015	10.278	0.016	0.016	0.000	0.000	0.000	0.000
48	A	198	VAL	0	-0.003	0.007	13.675	0.029	0.029	0.000	0.000	0.000	0.000
49	A	199	GLU	-1	-0.925	-0.968	16.153	-0.222	-0.222	0.000	0.000	0.000	0.000
50	A	200	PHE	0	-0.002	-0.008	12.805	0.019	0.019	0.000	0.000	0.000	0.000
51	A	201	LEU	0	0.007	-0.004	11.606	0.032	0.032	0.000	0.000	0.000	0.000
52	A	202	LEU	0	0.009	0.003	15.667	0.042	0.042	0.000	0.000	0.000	0.000
53	A	203	GLN	0	-0.064	-0.030	19.302	0.033	0.033	0.000	0.000	0.000	0.000
54	A	204	ASN	0	-0.092	-0.052	16.673	0.043	0.043	0.000	0.000	0.000	0.000
55	A	205	GLY	0	0.012	0.016	18.208	0.015	0.015	0.000	0.000	0.000	0.000
56	A	206	ALA	0	-0.047	-0.021	16.042	0.022	0.022	0.000	0.000	0.000	0.000
57	A	207	ASP	-1	-0.850	-0.939	17.917	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	208	PRO	0	-0.025	-0.029	19.577	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	209	GLN	0	-0.056	-0.037	21.143	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	210	LEU	0	-0.069	-0.006	18.794	0.014	0.014	0.000	0.000	0.000	0.000
61	A	211	LEU	0	-0.051	-0.021	20.435	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	212	GLY	0	-0.001	0.001	19.069	0.013	0.013	0.000	0.000	0.000	0.000
63	A	213	LYS	1	0.856	0.916	19.516	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	214	GLY	0	-0.025	-0.010	21.688	0.006	0.006	0.000	0.000	0.000	0.000
65	A	215	ARG	1	0.714	0.820	23.443	0.016	0.016	0.000	0.000	0.000	0.000
66	A	216	GLU	-1	-0.803	-0.892	19.906	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	217	SER	0	0.119	0.070	21.176	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	218	ALA	0	0.042	0.010	18.304	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	219	LEU	0	0.045	0.023	19.417	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	220	SER	0	0.041	0.012	22.796	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	221	LEU	0	0.010	0.017	16.526	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	222	ALA	0	0.016	0.013	19.752	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	223	CYS	0	-0.081	-0.046	20.578	0.003	0.003	0.000	0.000	0.000	0.000
74	A	224	SER	0	-0.054	-0.026	21.189	0.003	0.003	0.000	0.000	0.000	0.000
75	A	225	LYS	1	0.900	0.958	17.267	0.245	0.245	0.000	0.000	0.000	0.000
76	A	226	GLY	0	0.032	0.018	21.642	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	227	TYR	0	-0.021	0.007	16.805	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	228	THR	0	0.015	-0.034	21.668	0.008	0.008	0.000	0.000	0.000	0.000
79	A	229	ASP	-1	-0.914	-0.953	21.830	-0.205	-0.205	0.000	0.000	0.000	0.000
80	A	230	ILE	0	0.029	0.016	17.063	0.004	0.004	0.000	0.000	0.000	0.000
81	A	231	VAL	0	-0.016	-0.003	21.287	0.013	0.013	0.000	0.000	0.000	0.000
82	A	232	LYS	1	0.842	0.900	24.258	0.133	0.133	0.000	0.000	0.000	0.000
83	A	233	MET	0	0.001	0.021	19.707	0.006	0.006	0.000	0.000	0.000	0.000
84	A	234	LEU	0	0.027	0.008	19.817	0.010	0.010	0.000	0.000	0.000	0.000
85	A	235	LEU	0	-0.043	-0.033	23.857	0.013	0.013	0.000	0.000	0.000	0.000
86	A	236	ASP	-1	-0.862	-0.925	27.084	-0.111	-0.111	0.000	0.000	0.000	0.000
87	A	237	CYS	0	-0.115	-0.046	23.874	0.001	0.001	0.000	0.000	0.000	0.000
88	A	238	GLY	0	-0.016	0.005	26.498	0.009	0.009	0.000	0.000	0.000	0.000
89	A	239	VAL	0	-0.047	-0.022	24.069	0.008	0.008	0.000	0.000	0.000	0.000
90	A	240	ASP	-1	-0.853	-0.925	27.521	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	241	VAL	0	-0.030	-0.024	28.552	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	242	ASN	0	-0.056	-0.041	30.491	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	243	GLU	-1	-0.792	-0.858	27.990	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	244	TYR	0	-0.058	-0.058	29.202	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	245	ASP	-1	-0.740	-0.834	25.311	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	246	TRP	0	-0.028	-0.041	25.788	0.007	0.007	0.000	0.000	0.000	0.000
97	A	247	ASN	0	-0.115	-0.047	25.608	0.011	0.011	0.000	0.000	0.000	0.000
98	A	248	GLY	0	0.027	0.017	27.687	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	249	GLY	0	-0.031	-0.006	27.998	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	250	THR	0	0.089	0.030	28.685	0.000	0.000	0.000	0.000	0.000	0.000
101	A	251	PRO	0	0.024	-0.015	26.472	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	252	LEU	0	0.007	0.005	27.826	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	253	LEU	0	0.045	0.030	30.502	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	254	TYR	0	-0.054	-0.047	25.313	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	255	ALA	0	-0.012	-0.004	27.288	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	256	VAL	0	-0.041	-0.028	28.418	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	257	HIS	0	-0.004	0.003	27.384	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	258	GLY	0	0.020	0.006	26.784	0.001	0.001	0.000	0.000	0.000	0.000
109	A	259	ASN	0	-0.069	-0.038	27.697	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	260	HIS	0	0.020	0.036	24.644	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	261	VAL	0	-0.001	-0.018	28.972	0.004	0.004	0.000	0.000	0.000	0.000
112	A	262	LYS	1	0.815	0.910	29.477	0.115	0.115	0.000	0.000	0.000	0.000
113	A	263	CYS	0	0.047	0.033	26.264	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	264	VAL	0	0.028	0.021	28.960	0.005	0.005	0.000	0.000	0.000	0.000
115	A	265	LYS	1	0.858	0.937	32.100	0.095	0.095	0.000	0.000	0.000	0.000
116	A	266	MET	0	-0.031	0.016	28.287	0.003	0.003	0.000	0.000	0.000	0.000
117	A	267	LEU	0	0.038	0.026	28.234	0.003	0.003	0.000	0.000	0.000	0.000
118	A	268	LEU	0	-0.012	-0.001	32.002	0.005	0.005	0.000	0.000	0.000	0.000
119	A	269	GLU	-1	-0.885	-0.955	34.389	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	270	SER	0	-0.032	-0.026	32.201	0.001	0.001	0.000	0.000	0.000	0.000
121	A	271	GLY	0	-0.002	0.014	34.170	0.002	0.002	0.000	0.000	0.000	0.000
122	A	272	ALA	0	-0.027	-0.011	32.790	0.004	0.004	0.000	0.000	0.000	0.000
123	A	273	ASP	-1	-0.814	-0.897	34.775	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	274	PRO	0	-0.058	-0.051	37.184	0.000	0.000	0.000	0.000	0.000	0.000
125	A	275	THR	0	-0.096	-0.079	38.370	0.001	0.001	0.000	0.000	0.000	0.000
126	A	276	ILE	0	0.006	0.019	36.014	0.003	0.003	0.000	0.000	0.000	0.000
127	A	277	GLU	-1	-0.918	-0.967	37.782	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	278	THR	0	-0.008	0.011	33.801	0.002	0.002	0.000	0.000	0.000	0.000
129	A	279	ASP	-1	-0.890	-0.953	35.659	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	280	SER	0	-0.088	-0.045	36.599	0.002	0.002	0.000	0.000	0.000	0.000
131	A	281	GLY	0	-0.019	0.003	38.864	0.001	0.001	0.000	0.000	0.000	0.000
132	A	282	TYR	0	-0.057	-0.007	33.826	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	283	ASN	0	0.049	0.028	37.998	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	284	SER	0	0.012	-0.011	35.343	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	285	MET	0	-0.053	-0.007	36.738	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	286	ASP	-1	-0.794	-0.897	39.722	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	287	LEU	0	0.000	0.011	32.198	0.000	0.000	0.000	0.000	0.000	0.000
138	A	288	ALA	0	0.001	-0.009	36.352	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	289	VAL	0	-0.058	-0.034	37.272	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	290	ALA	0	-0.056	-0.023	37.866	0.000	0.000	0.000	0.000	0.000	0.000
141	A	291	LEU	0	-0.036	-0.014	32.531	0.001	0.001	0.000	0.000	0.000	0.000
142	A	292	GLY	0	-0.011	0.013	36.638	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	293	TYR	0	-0.047	-0.015	30.792	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	294	ARG	1	0.971	0.973	36.877	0.055	0.055	0.000	0.000	0.000	0.000
145	A	295	SER	0	0.000	-0.011	36.178	0.003	0.003	0.000	0.000	0.000	0.000
146	A	296	VAL	0	0.034	0.019	33.397	0.001	0.001	0.000	0.000	0.000	0.000
147	A	297	GLN	0	0.043	0.021	36.379	0.001	0.001	0.000	0.000	0.000	0.000
148	A	298	GLN	0	-0.010	0.008	39.767	0.003	0.003	0.000	0.000	0.000	0.000
149	A	299	VAL	0	-0.051	-0.036	36.132	0.002	0.002	0.000	0.000	0.000	0.000
150	A	300	ILE	0	0.065	0.029	35.961	0.001	0.001	0.000	0.000	0.000	0.000
151	A	301	GLU	-1	-0.863	-0.949	39.737	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	302	SER	0	-0.053	-0.021	42.231	0.003	0.003	0.000	0.000	0.000	0.000
153	A	303	HIS	0	-0.002	-0.001	39.750	0.001	0.001	0.000	0.000	0.000	0.000
154	A	304	LEU	0	0.056	0.025	42.445	0.002	0.002	0.000	0.000	0.000	0.000
155	A	305	LEU	0	-0.037	-0.016	44.588	0.002	0.002	0.000	0.000	0.000	0.000
156	A	306	LYS	1	0.813	0.888	44.001	0.056	0.056	0.000	0.000	0.000	0.000
157	A	307	LEU	0	-0.023	0.009	42.596	0.001	0.001	0.000	0.000	0.000	0.000
158	A	308	LEU	0	-0.042	0.002	47.129	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:151:LEU)