FMO DATABASE

FMODB ID: QN1RY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1451540.620258
FMO2-HF: Nuclear repulsion	1390180.196285
FMO2-HF: Total energy	-61360.423974
FMO2-MP2: Total energy	-61536.234182

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.
-7.655	-1.11	5.33	-3.561	-8.314	-0.014

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 : 0.005 / q_NPA : 0.002

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	0.060	0.026	3.377	-2.825	-0.802	0.034	-1.049	-1.008	0.001
4	A	154	HIS	0	0.039	0.014	6.103	-0.195	-0.195	0.000	0.000	0.000	0.000
5	A	155	GLN	0	0.015	0.011	2.513	-1.574	-0.322	0.698	-0.420	-1.530	-0.002
6	A	156	LEU	0	-0.031	-0.012	2.426	-1.957	-0.941	2.854	-0.840	-3.030	-0.005
7	A	157	ALA	0	0.018	0.010	4.360	0.168	0.302	0.001	-0.026	-0.109	0.000
8	A	158	ALA	0	0.000	-0.002	6.657	0.158	0.158	0.000	0.000	0.000	0.000
9	A	159	GLN	0	-0.057	-0.046	2.487	-2.130	-0.757	1.739	-0.948	-2.164	-0.009
10	A	160	GLY	0	0.029	0.029	6.190	0.147	0.147	0.000	0.000	0.000	0.000
11	A	161	GLU	-1	-0.910	-0.967	4.442	-1.371	-1.268	-0.001	-0.008	-0.094	0.000
12	A	162	MET	0	0.008	-0.006	6.798	-0.092	-0.092	0.000	0.000	0.000	0.000
13	A	163	LEU	0	0.005	0.023	8.785	0.082	0.082	0.000	0.000	0.000	0.000
14	A	164	TYR	0	-0.020	-0.006	5.079	0.086	0.086	0.000	0.000	0.000	0.000
15	A	165	LEU	0	-0.005	0.003	7.003	0.068	0.068	0.000	0.000	0.000	0.000
16	A	166	ALA	0	0.008	-0.001	7.815	0.162	0.162	0.000	0.000	0.000	0.000
17	A	167	THR	0	-0.037	-0.034	9.083	0.137	0.137	0.000	0.000	0.000	0.000
18	A	168	ARG	1	0.838	0.916	3.103	1.222	1.866	0.005	-0.270	-0.379	0.001
19	A	169	ILE	0	-0.017	-0.011	9.322	0.133	0.133	0.000	0.000	0.000	0.000
20	A	170	GLU	-1	-0.940	-0.951	12.590	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	171	GLN	0	-0.098	-0.051	8.544	0.005	0.005	0.000	0.000	0.000	0.000
22	A	172	GLU	-1	-0.881	-0.946	11.614	0.385	0.385	0.000	0.000	0.000	0.000
23	A	173	ASN	0	-0.005	0.010	13.220	-0.096	-0.096	0.000	0.000	0.000	0.000
24	A	174	VAL	0	0.003	-0.014	9.707	0.011	0.011	0.000	0.000	0.000	0.000
25	A	175	ILE	0	-0.034	-0.012	12.308	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	176	ASN	0	0.003	-0.001	13.904	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	177	HIS	0	-0.044	-0.013	11.657	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	178	THR	0	-0.004	0.008	12.432	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	179	ASP	-1	-0.799	-0.884	10.834	0.040	0.040	0.000	0.000	0.000	0.000
30	A	180	GLU	-1	-0.906	-0.964	12.180	0.375	0.375	0.000	0.000	0.000	0.000
31	A	181	GLU	-1	-0.850	-0.914	14.619	0.114	0.114	0.000	0.000	0.000	0.000
32	A	182	GLY	0	-0.014	-0.002	15.921	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	183	PHE	0	-0.021	-0.027	13.254	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	184	THR	0	0.082	0.028	13.031	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	185	PRO	0	0.011	-0.015	9.563	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	186	LEU	0	0.026	0.023	10.852	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	187	MET	0	-0.006	0.019	14.053	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	188	TRP	0	-0.032	-0.024	8.886	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	189	ALA	0	0.006	0.009	11.382	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	190	ALA	0	-0.008	-0.005	12.204	0.015	0.015	0.000	0.000	0.000	0.000
41	A	191	ALA	0	-0.008	-0.001	13.529	0.023	0.023	0.000	0.000	0.000	0.000
42	A	192	HIS	0	-0.103	-0.072	10.980	0.037	0.037	0.000	0.000	0.000	0.000
43	A	193	GLY	0	0.024	0.017	13.099	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	194	GLN	0	-0.037	-0.011	9.560	0.057	0.057	0.000	0.000	0.000	0.000
45	A	195	ILE	0	0.028	-0.005	13.326	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	196	ALA	0	0.054	0.023	14.499	0.013	0.013	0.000	0.000	0.000	0.000
47	A	197	VAL	0	-0.003	0.012	9.833	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	198	VAL	0	-0.003	-0.005	13.164	0.023	0.023	0.000	0.000	0.000	0.000
49	A	199	GLU	-1	-0.920	-0.964	16.035	-0.241	-0.241	0.000	0.000	0.000	0.000
50	A	200	PHE	0	-0.008	-0.001	12.453	0.019	0.019	0.000	0.000	0.000	0.000
51	A	201	LEU	0	0.008	0.000	11.368	0.028	0.028	0.000	0.000	0.000	0.000
52	A	202	LEU	0	0.024	0.015	15.441	0.036	0.036	0.000	0.000	0.000	0.000
53	A	203	GLN	0	-0.093	-0.048	19.122	0.045	0.045	0.000	0.000	0.000	0.000
54	A	204	ASN	0	-0.078	-0.048	16.496	0.028	0.028	0.000	0.000	0.000	0.000
55	A	205	GLY	0	0.011	0.019	18.230	0.011	0.011	0.000	0.000	0.000	0.000
56	A	206	ALA	0	-0.030	-0.019	15.447	0.018	0.018	0.000	0.000	0.000	0.000
57	A	207	ASP	-1	-0.838	-0.938	17.350	-0.093	-0.093	0.000	0.000	0.000	0.000
58	A	208	PRO	0	-0.032	-0.033	19.215	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	209	GLN	0	-0.053	-0.031	21.002	0.003	0.003	0.000	0.000	0.000	0.000
60	A	210	LEU	0	-0.056	-0.006	18.536	0.016	0.016	0.000	0.000	0.000	0.000
61	A	211	LEU	0	-0.056	-0.026	20.602	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	212	GLY	0	-0.017	0.000	18.894	0.010	0.010	0.000	0.000	0.000	0.000
63	A	213	LYS	1	0.765	0.861	18.521	-0.110	-0.110	0.000	0.000	0.000	0.000
64	A	214	GLY	0	0.017	0.008	21.343	0.009	0.009	0.000	0.000	0.000	0.000
65	A	215	ARG	1	0.699	0.798	23.150	0.025	0.025	0.000	0.000	0.000	0.000
66	A	216	GLU	-1	-0.798	-0.885	19.721	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	217	SER	0	0.098	0.040	20.771	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	218	ALA	0	0.049	0.024	17.960	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	219	LEU	0	0.052	0.031	19.116	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	220	SER	0	-0.002	-0.009	21.892	0.001	0.001	0.000	0.000	0.000	0.000
71	A	221	LEU	0	0.013	0.014	16.309	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	222	ALA	0	0.016	0.016	19.473	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	223	CYS	0	-0.061	-0.032	20.336	0.004	0.004	0.000	0.000	0.000	0.000
74	A	224	SER	0	-0.055	-0.031	20.910	0.006	0.006	0.000	0.000	0.000	0.000
75	A	225	LYS	1	0.870	0.937	15.833	0.242	0.242	0.000	0.000	0.000	0.000
76	A	226	GLY	0	0.048	0.032	21.320	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	227	TYR	0	-0.013	0.007	16.466	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	228	THR	0	0.021	-0.024	21.305	0.004	0.004	0.000	0.000	0.000	0.000
79	A	229	ASP	-1	-0.902	-0.940	21.378	-0.201	-0.201	0.000	0.000	0.000	0.000
80	A	230	ILE	0	0.022	0.014	16.565	0.005	0.005	0.000	0.000	0.000	0.000
81	A	231	VAL	0	-0.010	-0.008	20.783	0.010	0.010	0.000	0.000	0.000	0.000
82	A	232	LYS	1	0.827	0.882	23.828	0.134	0.134	0.000	0.000	0.000	0.000
83	A	233	MET	0	-0.029	-0.003	19.176	0.007	0.007	0.000	0.000	0.000	0.000
84	A	234	LEU	0	0.021	0.004	19.381	0.007	0.007	0.000	0.000	0.000	0.000
85	A	235	LEU	0	-0.029	-0.016	23.438	0.012	0.012	0.000	0.000	0.000	0.000
86	A	236	ASP	-1	-0.849	-0.909	26.986	-0.117	-0.117	0.000	0.000	0.000	0.000
87	A	237	CYS	0	-0.113	-0.048	23.799	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	238	GLY	0	-0.017	-0.001	26.320	0.007	0.007	0.000	0.000	0.000	0.000
89	A	239	VAL	0	-0.041	-0.015	24.049	0.008	0.008	0.000	0.000	0.000	0.000
90	A	240	ASP	-1	-0.809	-0.901	27.508	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	241	VAL	0	-0.039	-0.035	28.132	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	242	ASN	0	-0.067	-0.054	30.090	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	243	GLU	-1	-0.795	-0.852	27.878	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	244	TYR	0	-0.044	-0.039	28.863	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	245	ASP	-1	-0.758	-0.834	25.096	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	246	TRP	0	-0.040	-0.041	25.895	0.008	0.008	0.000	0.000	0.000	0.000
97	A	247	ASN	0	-0.106	-0.046	25.593	0.012	0.012	0.000	0.000	0.000	0.000
98	A	248	GLY	0	0.016	0.021	27.644	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	249	GLY	0	-0.019	-0.007	27.994	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	250	THR	0	0.090	0.033	28.347	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	251	PRO	0	0.002	-0.017	25.972	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	252	LEU	0	0.025	0.017	27.447	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	253	LEU	0	0.037	0.026	30.219	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	254	TYR	0	-0.055	-0.056	25.249	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	255	ALA	0	-0.012	-0.006	27.360	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	256	VAL	0	-0.045	-0.032	28.290	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	257	HIS	0	0.020	0.009	26.721	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	258	GLY	0	0.023	0.012	26.709	0.002	0.002	0.000	0.000	0.000	0.000
109	A	259	ASN	0	-0.046	-0.029	27.695	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	260	HIS	0	0.021	0.041	24.347	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	261	VAL	0	-0.027	-0.033	28.580	0.000	0.000	0.000	0.000	0.000	0.000
112	A	262	LYS	1	0.764	0.863	29.413	0.111	0.111	0.000	0.000	0.000	0.000
113	A	263	CYS	0	0.019	0.034	25.854	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	264	VAL	0	0.048	0.024	28.538	0.004	0.004	0.000	0.000	0.000	0.000
115	A	265	LYS	1	0.865	0.942	31.713	0.088	0.088	0.000	0.000	0.000	0.000
116	A	266	MET	0	-0.011	0.021	28.069	0.002	0.002	0.000	0.000	0.000	0.000
117	A	267	LEU	0	0.032	0.032	28.008	0.001	0.001	0.000	0.000	0.000	0.000
118	A	268	LEU	0	-0.008	0.002	31.759	0.005	0.005	0.000	0.000	0.000	0.000
119	A	269	GLU	-1	-0.860	-0.933	33.805	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	270	SER	0	-0.040	-0.025	31.866	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	271	GLY	0	-0.026	-0.005	34.020	0.002	0.002	0.000	0.000	0.000	0.000
122	A	272	ALA	0	-0.009	-0.006	32.805	0.003	0.003	0.000	0.000	0.000	0.000
123	A	273	ASP	-1	-0.824	-0.888	34.861	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	274	PRO	0	-0.060	-0.053	36.960	0.000	0.000	0.000	0.000	0.000	0.000
125	A	275	THR	0	-0.065	-0.071	38.001	0.002	0.002	0.000	0.000	0.000	0.000
126	A	276	ILE	0	-0.002	0.007	35.925	0.003	0.003	0.000	0.000	0.000	0.000
127	A	277	GLU	-1	-0.932	-0.970	37.403	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	278	THR	0	-0.017	0.002	33.809	0.001	0.001	0.000	0.000	0.000	0.000
129	A	279	ASP	-1	-0.864	-0.936	35.429	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	280	SER	0	-0.105	-0.060	36.201	0.003	0.003	0.000	0.000	0.000	0.000
131	A	281	GLY	0	-0.034	0.003	38.634	0.000	0.000	0.000	0.000	0.000	0.000
132	A	282	TYR	0	-0.035	-0.009	33.925	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	283	ASN	0	0.035	0.022	37.716	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	284	SER	0	0.022	0.000	35.056	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	285	MET	0	-0.069	-0.021	36.389	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	286	ASP	-1	-0.798	-0.899	39.464	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	287	LEU	0	0.015	0.016	31.954	0.000	0.000	0.000	0.000	0.000	0.000
138	A	288	ALA	0	0.002	-0.006	36.103	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	289	VAL	0	-0.063	-0.035	37.028	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	290	ALA	0	-0.037	-0.015	37.667	0.000	0.000	0.000	0.000	0.000	0.000
141	A	291	LEU	0	-0.031	-0.002	32.194	0.001	0.001	0.000	0.000	0.000	0.000
142	A	292	GLY	0	-0.013	0.002	36.282	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	293	TYR	0	-0.032	-0.010	30.538	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	294	ARG	1	0.898	0.924	36.721	0.045	0.045	0.000	0.000	0.000	0.000
145	A	295	SER	0	-0.007	-0.009	35.647	0.003	0.003	0.000	0.000	0.000	0.000
146	A	296	VAL	0	0.013	0.018	33.138	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	297	GLN	0	0.044	0.016	36.117	0.001	0.001	0.000	0.000	0.000	0.000
148	A	298	GLN	0	-0.021	0.002	39.630	0.002	0.002	0.000	0.000	0.000	0.000
149	A	299	VAL	0	-0.051	-0.032	35.721	0.001	0.001	0.000	0.000	0.000	0.000
150	A	300	ILE	0	0.080	0.037	35.824	0.001	0.001	0.000	0.000	0.000	0.000
151	A	301	GLU	-1	-0.827	-0.920	39.591	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	302	SER	0	-0.037	-0.015	41.924	0.002	0.002	0.000	0.000	0.000	0.000
153	A	303	HIS	0	-0.005	0.002	39.438	0.001	0.001	0.000	0.000	0.000	0.000
154	A	304	LEU	0	0.060	0.020	42.107	0.002	0.002	0.000	0.000	0.000	0.000
155	A	305	LEU	0	-0.034	-0.012	44.331	0.002	0.002	0.000	0.000	0.000	0.000
156	A	306	LYS	1	0.815	0.885	43.560	0.055	0.055	0.000	0.000	0.000	0.000
157	A	307	LEU	0	-0.012	0.017	42.144	0.000	0.000	0.000	0.000	0.000	0.000
158	A	308	LEU	0	-0.064	-0.012	46.670	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)