FMO DATABASE

FMODB ID: QVGZY

Calculation Name: 2OA2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OA2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K9C9

Base Structure: X-ray

Registration Date: 2023-09-23

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1214962.075956
FMO2-HF: Nuclear repulsion	1162378.175611
FMO2-HF: Total energy	-52583.900345
FMO2-MP2: Total energy	-52739.236182

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:158:VAL)

Summations of interaction energy for fragment #1(A:158:VAL)

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.
-11.773	-6.609	10.469	-4.623	-11.009	-0.023

Interaction energy analysis for fragmet #1(A:158:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.005

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	160	ASP	-1	-0.667	-0.789	3.103	-2.855	0.031	0.131	-1.456	-1.561	0.002
4	A	161	HIS	1	0.818	0.888	3.581	-2.024	-1.717	0.004	-0.057	-0.254	0.000
5	A	162	GLY	0	0.023	0.044	7.030	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	163	PRO	0	-0.013	-0.012	9.700	0.058	0.058	0.000	0.000	0.000	0.000
7	A	164	ARG	1	0.915	0.957	10.780	-0.323	-0.323	0.000	0.000	0.000	0.000
8	A	165	PRO	0	0.062	0.023	11.808	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	166	PHE	0	-0.022	-0.018	4.295	0.009	0.112	-0.001	-0.007	-0.095	0.000
10	A	167	VAL	0	0.021	0.014	9.885	-0.089	-0.089	0.000	0.000	0.000	0.000
11	A	168	VAL	0	0.005	0.002	3.968	0.014	0.137	0.000	-0.017	-0.106	0.000
12	A	169	ASN	0	0.035	0.020	7.124	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	170	ILE	0	0.057	0.017	6.186	-0.273	-0.273	0.000	0.000	0.000	0.000
14	A	171	GLU	-1	-0.789	-0.848	7.310	-0.745	-0.745	0.000	0.000	0.000	0.000
15	A	172	ASP	-1	-0.818	-0.906	7.637	-1.009	-1.009	0.000	0.000	0.000	0.000
16	A	173	GLU	-1	-0.828	-0.921	2.378	-5.924	-6.152	5.656	-1.850	-3.578	-0.023
17	A	174	THR	0	-0.072	-0.047	4.185	-0.433	-0.369	-0.001	-0.004	-0.059	0.000
18	A	175	LYS	1	0.820	0.903	6.575	0.608	0.608	0.000	0.000	0.000	0.000
19	A	176	ARG	1	0.761	0.863	3.399	2.265	2.541	0.003	-0.060	-0.219	0.000
20	A	177	ASN	0	-0.001	0.011	4.605	-0.113	-0.034	-0.001	-0.009	-0.070	0.000
21	A	178	ARG	1	0.834	0.911	6.173	1.077	1.077	0.000	0.000	0.000	0.000
22	A	179	ALA	0	0.008	0.028	6.909	0.186	0.186	0.000	0.000	0.000	0.000
23	A	180	PHE	0	-0.010	-0.003	8.983	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	181	ARG	1	0.927	0.958	8.737	0.412	0.412	0.000	0.000	0.000	0.000
25	A	182	ARG	1	0.839	0.919	2.547	0.702	1.503	1.043	-0.370	-1.474	0.001
26	A	183	ALA	0	0.032	0.020	4.949	-0.251	-0.119	-0.001	-0.010	-0.120	0.000
27	A	184	LEU	0	-0.037	-0.016	2.378	-0.574	-0.608	2.948	-0.592	-2.322	-0.001
28	A	185	TRP	0	-0.062	-0.048	3.778	0.148	0.197	0.000	0.056	-0.105	0.000
29	A	186	THR	0	0.000	-0.008	7.080	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	187	GLY	0	-0.014	-0.013	10.237	0.068	0.068	0.000	0.000	0.000	0.000
31	A	188	ASP	-1	-0.926	-0.958	13.375	0.023	0.023	0.000	0.000	0.000	0.000
32	A	189	HIS	0	-0.034	-0.023	16.408	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	190	LEU	0	0.014	0.007	12.336	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	191	GLN	0	-0.018	-0.032	9.915	0.013	0.013	0.000	0.000	0.000	0.000
35	A	192	VAL	0	0.002	0.016	7.131	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	193	THR	0	-0.048	-0.029	6.345	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	194	LEU	0	0.004	0.002	2.518	-0.896	-0.290	0.688	-0.247	-1.046	-0.002
38	A	195	MET	0	-0.011	-0.010	6.221	0.094	0.094	0.000	0.000	0.000	0.000
39	A	196	SER	0	-0.010	0.007	9.277	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	197	ILE	0	0.002	0.010	11.211	0.045	0.045	0.000	0.000	0.000	0.000
41	A	198	GLN	0	0.030	0.005	14.779	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	199	VAL	0	0.028	0.007	17.437	0.016	0.016	0.000	0.000	0.000	0.000
43	A	200	GLY	0	-0.009	0.003	20.704	0.010	0.010	0.000	0.000	0.000	0.000
44	A	201	GLU	-1	-0.907	-0.936	16.718	-0.347	-0.347	0.000	0.000	0.000	0.000
45	A	202	ASP	-1	-0.786	-0.896	19.741	-0.220	-0.220	0.000	0.000	0.000	0.000
46	A	203	ILE	0	0.018	0.013	15.249	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	204	GLY	0	-0.055	-0.036	17.903	0.004	0.004	0.000	0.000	0.000	0.000
48	A	205	LEU	0	-0.083	-0.030	20.892	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	206	GLU	-1	-0.850	-0.912	19.977	-0.156	-0.156	0.000	0.000	0.000	0.000
50	A	207	ILE	0	-0.052	-0.036	22.860	0.003	0.003	0.000	0.000	0.000	0.000
51	A	208	HIS	0	0.054	0.021	18.631	0.011	0.011	0.000	0.000	0.000	0.000
52	A	209	PRO	0	-0.009	-0.013	22.878	0.001	0.001	0.000	0.000	0.000	0.000
53	A	210	HIS	0	-0.023	-0.011	23.430	0.007	0.007	0.000	0.000	0.000	0.000
54	A	211	LEU	0	-0.037	-0.011	17.802	0.002	0.002	0.000	0.000	0.000	0.000
55	A	212	ASP	-1	-0.828	-0.892	20.682	-0.126	-0.126	0.000	0.000	0.000	0.000
56	A	213	GLN	0	0.001	-0.011	15.218	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	214	PHE	0	-0.007	-0.003	14.347	0.018	0.018	0.000	0.000	0.000	0.000
58	A	215	LEU	0	-0.017	-0.010	13.994	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	216	ARG	1	0.828	0.920	13.173	0.424	0.424	0.000	0.000	0.000	0.000
60	A	217	VAL	0	0.018	0.006	13.031	-0.092	-0.092	0.000	0.000	0.000	0.000
61	A	218	GLU	-1	-0.864	-0.954	10.265	-0.507	-0.507	0.000	0.000	0.000	0.000
62	A	219	GLU	-1	-0.879	-0.939	13.339	-0.454	-0.454	0.000	0.000	0.000	0.000
63	A	220	GLY	0	-0.017	0.002	15.104	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	221	ARG	1	0.794	0.868	18.013	0.220	0.220	0.000	0.000	0.000	0.000
65	A	222	GLY	0	0.013	0.006	20.405	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	223	LEU	0	-0.038	-0.001	21.322	0.015	0.015	0.000	0.000	0.000	0.000
67	A	224	VAL	0	0.008	0.005	20.824	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	225	GLN	0	-0.037	-0.027	23.306	0.012	0.012	0.000	0.000	0.000	0.000
69	A	226	MET	0	0.001	-0.006	24.029	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	227	GLY	0	-0.009	0.002	26.842	0.008	0.008	0.000	0.000	0.000	0.000
71	A	228	HIS	0	0.046	0.034	29.065	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	229	ARG	1	0.810	0.868	31.727	0.078	0.078	0.000	0.000	0.000	0.000
73	A	230	GLN	0	-0.009	-0.001	29.078	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	231	ASP	-1	-0.820	-0.874	31.022	-0.086	-0.086	0.000	0.000	0.000	0.000
75	A	232	ASN	0	-0.032	-0.021	32.953	0.000	0.000	0.000	0.000	0.000	0.000
76	A	233	LEU	0	0.001	0.009	27.103	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	234	HIS	0	0.034	0.012	30.734	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	235	PHE	0	-0.031	0.006	25.259	0.003	0.003	0.000	0.000	0.000	0.000
79	A	236	GLN	0	0.014	-0.013	27.971	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	237	GLU	-1	-0.876	-0.926	25.984	-0.131	-0.131	0.000	0.000	0.000	0.000
81	A	238	GLU	-1	-0.814	-0.891	24.921	-0.194	-0.194	0.000	0.000	0.000	0.000
82	A	239	VAL	0	-0.053	-0.012	19.745	0.000	0.000	0.000	0.000	0.000	0.000
83	A	240	PHE	0	-0.003	-0.015	20.550	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	241	ASP	-1	-0.793	-0.912	17.362	-0.339	-0.339	0.000	0.000	0.000	0.000
85	A	242	ASP	-1	-0.869	-0.935	17.122	-0.259	-0.259	0.000	0.000	0.000	0.000
86	A	243	TYR	0	-0.051	-0.012	18.563	0.026	0.026	0.000	0.000	0.000	0.000
87	A	244	ALA	0	-0.009	-0.009	17.743	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	245	ILE	0	-0.038	-0.016	17.598	0.024	0.024	0.000	0.000	0.000	0.000
89	A	246	LEU	0	0.004	-0.004	18.790	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	247	ILE	0	-0.023	-0.024	18.986	0.009	0.009	0.000	0.000	0.000	0.000
91	A	248	PRO	0	0.002	0.012	21.627	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	249	ALA	0	0.059	0.025	23.964	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	250	GLY	0	-0.067	-0.039	24.761	0.008	0.008	0.000	0.000	0.000	0.000
94	A	251	THR	0	-0.040	0.000	25.153	0.008	0.008	0.000	0.000	0.000	0.000
95	A	252	TRP	0	0.016	-0.001	24.787	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	253	HIS	0	-0.024	-0.036	19.793	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	254	ASN	0	0.004	-0.017	21.351	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	255	VAL	0	0.029	0.020	17.939	0.004	0.004	0.000	0.000	0.000	0.000
99	A	256	ARG	1	0.870	0.918	19.630	0.169	0.169	0.000	0.000	0.000	0.000
100	A	257	ASN	0	-0.029	-0.015	18.028	0.020	0.020	0.000	0.000	0.000	0.000
101	A	258	THR	0	-0.015	-0.011	20.411	0.012	0.012	0.000	0.000	0.000	0.000
102	A	259	GLY	0	-0.003	0.008	21.868	0.019	0.019	0.000	0.000	0.000	0.000
103	A	260	ASN	0	-0.021	-0.020	22.464	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	261	ARG	1	0.877	0.925	17.217	0.345	0.345	0.000	0.000	0.000	0.000
105	A	262	PRO	0	-0.043	-0.030	14.292	0.010	0.010	0.000	0.000	0.000	0.000
106	A	263	LEU	0	0.010	0.030	15.334	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	264	LYS	1	0.815	0.917	9.913	0.864	0.864	0.000	0.000	0.000	0.000
108	A	265	LEU	0	0.047	0.019	10.786	0.071	0.071	0.000	0.000	0.000	0.000
109	A	266	TYR	0	-0.014	-0.012	8.126	-0.128	-0.128	0.000	0.000	0.000	0.000
110	A	267	SER	0	-0.031	-0.021	9.440	0.113	0.113	0.000	0.000	0.000	0.000
111	A	268	ILE	0	-0.006	-0.012	10.323	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	269	TYR	0	-0.006	0.004	11.692	0.009	0.009	0.000	0.000	0.000	0.000
113	A	270	ALA	0	0.015	0.024	15.064	0.010	0.010	0.000	0.000	0.000	0.000
114	A	271	PRO	0	0.057	0.006	17.944	0.003	0.003	0.000	0.000	0.000	0.000
115	A	272	PRO	0	-0.047	-0.028	13.900	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	273	GLN	0	0.041	0.036	14.501	0.025	0.025	0.000	0.000	0.000	0.000
117	A	274	HIS	0	-0.048	-0.030	11.417	0.015	0.015	0.000	0.000	0.000	0.000
118	A	275	PRO	0	0.030	0.027	12.851	0.017	0.017	0.000	0.000	0.000	0.000
119	A	276	HIS	0	0.015	0.011	9.116	-0.097	-0.097	0.000	0.000	0.000	0.000
120	A	277	GLY	0	-0.024	-0.019	6.998	0.030	0.030	0.000	0.000	0.000	0.000
121	A	278	THR	0	-0.050	-0.031	7.886	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	279	VAL	0	-0.015	-0.018	5.586	-0.167	-0.167	0.000	0.000	0.000	0.000
123	A	280	HIS	0	0.006	0.015	8.127	0.075	0.075	0.000	0.000	0.000	0.000
124	A	281	GLU	-1	-0.801	-0.909	8.964	-0.935	-0.935	0.000	0.000	0.000	0.000
125	A	282	THR	0	0.026	0.002	11.144	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	283	LYS	1	0.953	0.973	14.322	0.255	0.255	0.000	0.000	0.000	0.000
127	A	284	ALA	0	-0.017	-0.008	16.446	0.022	0.022	0.000	0.000	0.000	0.000
128	A	285	ILE	0	-0.002	-0.006	13.861	0.018	0.018	0.000	0.000	0.000	0.000
129	A	286	ALA	0	0.023	0.015	14.089	0.016	0.016	0.000	0.000	0.000	0.000
130	A	287	MET	0	-0.055	-0.024	15.667	0.025	0.025	0.000	0.000	0.000	0.000
131	A	288	ALA	0	-0.039	0.000	19.074	0.018	0.018	0.000	0.000	0.000	0.000
132	A	289	ALA	0	-0.073	-0.035	16.201	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:158:VAL)