FMO DATABASE

FMODB ID: R5228

Calculation Name: 2WVR-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WVR

Chain ID: C

ChEMBL ID:

UniProt ID: Q9H211

Base Structure: X-ray

Registration Date: 2023-06-20

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	172
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1765580.187614
FMO2-HF: Nuclear repulsion	1696396.277293
FMO2-HF: Total energy	-69183.910321
FMO2-MP2: Total energy	-69386.412192

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(C:167:ALA)

Summations of interaction energy for fragment #1(C:167:ALA)

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.
0.609	2.718	0.78	-1.101	-1.786	0.005

Interaction energy analysis for fragmet #1(C:167:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : 0.018

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	C	169	ALA	0	0.052	0.037	3.844	-1.252	-0.247	0.002	-0.529	-0.477	0.003
4	C	170	TYR	0	-0.019	-0.007	5.786	0.079	0.079	0.000	0.000	0.000	0.000
5	C	171	GLN	0	-0.043	-0.016	5.690	0.545	0.545	0.000	0.000	0.000	0.000
6	C	172	ARG	1	0.912	0.959	2.319	-0.904	0.200	0.778	-0.572	-1.309	0.002
7	C	173	PHE	0	0.003	0.000	5.640	0.553	0.553	0.000	0.000	0.000	0.000
8	C	174	HIS	0	0.038	0.029	9.219	0.110	0.110	0.000	0.000	0.000	0.000
9	C	175	ALA	0	-0.013	-0.021	11.321	0.155	0.155	0.000	0.000	0.000	0.000
10	C	176	LEU	0	-0.005	-0.013	12.289	0.071	0.071	0.000	0.000	0.000	0.000
11	C	177	ALA	0	-0.027	0.003	13.709	0.061	0.061	0.000	0.000	0.000	0.000
12	C	178	GLN	0	-0.083	-0.042	14.654	0.076	0.076	0.000	0.000	0.000	0.000
13	C	179	PRO	0	0.020	0.013	17.781	0.035	0.035	0.000	0.000	0.000	0.000
14	C	180	GLY	0	-0.001	-0.013	21.491	0.025	0.025	0.000	0.000	0.000	0.000
15	C	181	LEU	0	-0.006	-0.003	22.700	-0.001	-0.001	0.000	0.000	0.000	0.000
16	C	182	PRO	0	-0.052	-0.010	22.619	0.000	0.000	0.000	0.000	0.000	0.000
17	C	183	GLY	0	0.056	0.021	20.892	-0.012	-0.012	0.000	0.000	0.000	0.000
18	C	184	LEU	0	-0.014	0.001	20.763	0.010	0.010	0.000	0.000	0.000	0.000
19	C	185	VAL	0	0.010	0.012	15.271	-0.008	-0.008	0.000	0.000	0.000	0.000
20	C	186	LEU	0	0.022	0.028	16.074	-0.011	-0.011	0.000	0.000	0.000	0.000
21	C	187	PRO	0	0.071	0.038	10.981	-0.050	-0.050	0.000	0.000	0.000	0.000
22	C	188	TYR	0	0.047	0.020	8.896	-0.023	-0.023	0.000	0.000	0.000	0.000
23	C	189	LYS	1	0.851	0.917	6.731	1.550	1.550	0.000	0.000	0.000	0.000
24	C	190	TYR	0	-0.002	-0.019	10.759	0.139	0.139	0.000	0.000	0.000	0.000
25	C	191	GLN	0	-0.017	-0.003	13.992	0.104	0.104	0.000	0.000	0.000	0.000
26	C	192	VAL	0	0.013	0.014	11.839	0.067	0.067	0.000	0.000	0.000	0.000
27	C	193	LEU	0	0.026	0.023	15.023	0.073	0.073	0.000	0.000	0.000	0.000
28	C	194	ALA	0	0.021	-0.007	16.791	0.059	0.059	0.000	0.000	0.000	0.000
29	C	195	GLU	-1	-0.899	-0.954	17.985	-0.313	-0.313	0.000	0.000	0.000	0.000
30	C	196	MET	0	-0.024	-0.047	14.743	0.042	0.042	0.000	0.000	0.000	0.000
31	C	197	PHE	0	-0.013	0.018	19.752	0.035	0.035	0.000	0.000	0.000	0.000
32	C	198	ARG	1	0.903	0.948	22.795	0.298	0.298	0.000	0.000	0.000	0.000
33	C	199	SER	0	-0.004	-0.006	21.963	0.023	0.023	0.000	0.000	0.000	0.000
34	C	200	MET	0	0.064	0.050	23.640	0.017	0.017	0.000	0.000	0.000	0.000
35	C	201	ASP	-1	-0.807	-0.913	25.350	-0.152	-0.152	0.000	0.000	0.000	0.000
36	C	202	THR	0	-0.073	-0.040	27.632	0.017	0.017	0.000	0.000	0.000	0.000
37	C	203	ILE	0	-0.015	0.003	26.802	0.015	0.015	0.000	0.000	0.000	0.000
38	C	204	VAL	0	-0.007	-0.018	28.408	0.013	0.013	0.000	0.000	0.000	0.000
39	C	205	GLY	0	0.059	0.010	30.867	0.011	0.011	0.000	0.000	0.000	0.000
40	C	206	MET	0	-0.055	-0.020	31.588	0.011	0.011	0.000	0.000	0.000	0.000
41	C	207	LEU	0	-0.068	-0.037	31.564	0.008	0.008	0.000	0.000	0.000	0.000
42	C	208	HIS	0	0.088	0.027	34.820	0.007	0.007	0.000	0.000	0.000	0.000
43	C	209	ASN	0	-0.010	-0.015	36.594	0.007	0.007	0.000	0.000	0.000	0.000
44	C	210	ARG	1	0.829	0.921	37.088	0.105	0.105	0.000	0.000	0.000	0.000
45	C	211	SER	0	-0.022	-0.006	39.876	0.006	0.006	0.000	0.000	0.000	0.000
46	C	212	GLU	-1	-0.830	-0.890	36.618	-0.093	-0.093	0.000	0.000	0.000	0.000
47	C	213	THR	0	-0.008	-0.025	35.703	-0.005	-0.005	0.000	0.000	0.000	0.000
48	C	214	PRO	0	0.008	-0.002	31.755	0.000	0.000	0.000	0.000	0.000	0.000
49	C	215	THR	0	-0.027	0.005	30.896	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	216	PHE	0	0.052	0.023	22.212	-0.006	-0.006	0.000	0.000	0.000	0.000
51	C	217	ALA	0	0.058	0.035	26.524	-0.011	-0.011	0.000	0.000	0.000	0.000
52	C	218	LYS	1	0.843	0.912	27.770	0.089	0.089	0.000	0.000	0.000	0.000
53	C	219	VAL	0	0.032	0.002	25.379	-0.005	-0.005	0.000	0.000	0.000	0.000
54	C	220	GLN	0	-0.050	-0.006	21.431	0.002	0.002	0.000	0.000	0.000	0.000
55	C	221	ARG	1	0.962	0.978	23.745	0.110	0.110	0.000	0.000	0.000	0.000
56	C	222	GLY	0	0.028	0.011	25.639	-0.005	-0.005	0.000	0.000	0.000	0.000
57	C	223	VAL	0	0.010	-0.004	20.542	-0.008	-0.008	0.000	0.000	0.000	0.000
58	C	224	GLN	0	0.011	-0.006	19.805	-0.027	-0.027	0.000	0.000	0.000	0.000
59	C	225	ASP	-1	-0.926	-0.947	21.473	-0.183	-0.183	0.000	0.000	0.000	0.000
60	C	226	MET	0	-0.094	-0.024	23.888	0.002	0.002	0.000	0.000	0.000	0.000
61	C	227	MET	0	-0.096	-0.012	18.391	-0.027	-0.027	0.000	0.000	0.000	0.000
62	C	228	ARG	1	0.914	0.959	18.591	0.207	0.207	0.000	0.000	0.000	0.000
63	C	229	ARG	1	0.934	0.974	11.298	0.733	0.733	0.000	0.000	0.000	0.000
64	C	230	ARG	1	0.976	0.980	13.620	0.293	0.293	0.000	0.000	0.000	0.000
65	C	231	PHE	0	0.007	-0.011	16.388	-0.041	-0.041	0.000	0.000	0.000	0.000
66	C	232	GLU	-1	-0.849	-0.937	16.239	-0.214	-0.214	0.000	0.000	0.000	0.000
67	C	233	GLU	-1	-0.891	-0.958	18.978	-0.158	-0.158	0.000	0.000	0.000	0.000
68	C	234	ARG	1	0.986	0.980	12.638	0.414	0.414	0.000	0.000	0.000	0.000
69	C	235	ASN	0	-0.021	-0.004	14.449	0.021	0.021	0.000	0.000	0.000	0.000
70	C	236	VAL	0	0.062	0.034	17.999	-0.004	-0.004	0.000	0.000	0.000	0.000
71	C	237	GLY	0	0.049	0.030	21.143	0.010	0.010	0.000	0.000	0.000	0.000
72	C	238	GLN	0	-0.022	-0.023	13.678	-0.009	-0.009	0.000	0.000	0.000	0.000
73	C	239	ILE	0	0.012	0.012	19.219	0.004	0.004	0.000	0.000	0.000	0.000
74	C	240	LYS	1	0.846	0.930	21.786	0.143	0.143	0.000	0.000	0.000	0.000
75	C	241	THR	0	-0.054	-0.052	19.558	0.025	0.025	0.000	0.000	0.000	0.000
76	C	242	VAL	0	-0.016	0.003	19.228	0.012	0.012	0.000	0.000	0.000	0.000
77	C	243	TYR	0	-0.020	-0.014	22.257	0.016	0.016	0.000	0.000	0.000	0.000
78	C	244	PRO	0	0.010	0.037	25.538	0.005	0.005	0.000	0.000	0.000	0.000
79	C	245	ALA	0	-0.027	-0.025	27.742	0.004	0.004	0.000	0.000	0.000	0.000
80	C	246	SER	0	-0.030	-0.032	27.332	0.004	0.004	0.000	0.000	0.000	0.000
81	C	247	TYR	0	0.005	-0.037	26.501	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	248	ARG	1	0.958	0.985	30.865	0.090	0.090	0.000	0.000	0.000	0.000
83	C	249	PHE	0	-0.010	-0.012	26.758	0.003	0.003	0.000	0.000	0.000	0.000
84	C	250	ARG	1	0.918	0.971	31.487	0.090	0.090	0.000	0.000	0.000	0.000
85	C	251	GLN	0	-0.014	-0.034	30.566	-0.007	-0.007	0.000	0.000	0.000	0.000
86	C	252	GLU	-1	-0.926	-0.944	34.726	-0.060	-0.060	0.000	0.000	0.000	0.000
87	C	268	GLN	0	0.049	0.014	31.637	-0.005	-0.005	0.000	0.000	0.000	0.000
88	C	269	LEU	0	0.018	0.010	26.842	0.001	0.001	0.000	0.000	0.000	0.000
89	C	270	THR	0	-0.040	-0.013	30.868	-0.007	-0.007	0.000	0.000	0.000	0.000
90	C	271	ILE	0	0.016	-0.002	27.018	0.000	0.000	0.000	0.000	0.000	0.000
91	C	272	GLU	-1	-0.880	-0.946	31.245	-0.091	-0.091	0.000	0.000	0.000	0.000
92	C	273	PRO	0	-0.017	-0.023	32.844	-0.007	-0.007	0.000	0.000	0.000	0.000
93	C	274	LEU	0	-0.027	0.003	33.196	0.008	0.008	0.000	0.000	0.000	0.000
94	C	275	LEU	0	-0.041	-0.025	34.914	-0.006	-0.006	0.000	0.000	0.000	0.000
95	C	276	GLU	-1	-0.923	-0.965	37.491	-0.092	-0.092	0.000	0.000	0.000	0.000
96	C	277	GLN	0	-0.093	-0.015	39.937	0.001	0.001	0.000	0.000	0.000	0.000
97	C	278	GLU	-1	-0.862	-0.933	42.960	-0.072	-0.072	0.000	0.000	0.000	0.000
98	C	279	ALA	0	-0.091	-0.055	46.433	0.000	0.000	0.000	0.000	0.000	0.000
99	C	280	ASP	-1	-0.920	-0.961	49.357	-0.056	-0.056	0.000	0.000	0.000	0.000
100	C	281	GLY	0	0.006	0.010	45.713	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	282	ALA	0	-0.071	-0.031	43.863	0.002	0.002	0.000	0.000	0.000	0.000
102	C	283	ALA	0	0.044	0.007	43.576	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	284	PRO	0	-0.031	-0.003	40.363	-0.004	-0.004	0.000	0.000	0.000	0.000
104	C	285	GLN	0	0.042	0.026	39.760	0.002	0.002	0.000	0.000	0.000	0.000
105	C	286	LEU	0	0.002	0.017	32.134	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	287	THR	0	-0.003	-0.010	36.304	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	288	ALA	0	0.059	0.026	34.827	-0.007	-0.007	0.000	0.000	0.000	0.000
108	C	289	SER	0	0.026	0.006	34.373	-0.008	-0.008	0.000	0.000	0.000	0.000
109	C	290	ARG	1	0.958	0.995	34.635	0.091	0.091	0.000	0.000	0.000	0.000
110	C	291	LEU	0	0.015	0.009	29.139	-0.008	-0.008	0.000	0.000	0.000	0.000
111	C	292	LEU	0	-0.030	-0.022	29.584	-0.015	-0.015	0.000	0.000	0.000	0.000
112	C	293	GLN	0	0.031	0.010	29.968	-0.009	-0.009	0.000	0.000	0.000	0.000
113	C	294	ARG	1	0.911	0.980	29.535	0.150	0.150	0.000	0.000	0.000	0.000
114	C	295	ARG	1	0.928	0.975	25.817	0.205	0.205	0.000	0.000	0.000	0.000
115	C	296	GLN	0	0.009	0.000	25.410	-0.009	-0.009	0.000	0.000	0.000	0.000
116	C	297	ILE	0	0.052	0.049	26.504	-0.008	-0.008	0.000	0.000	0.000	0.000
117	C	298	PHE	0	0.000	0.002	19.978	-0.005	-0.005	0.000	0.000	0.000	0.000
118	C	299	SER	0	-0.034	-0.028	21.812	-0.016	-0.016	0.000	0.000	0.000	0.000
119	C	300	GLN	0	-0.003	-0.004	22.260	-0.007	-0.007	0.000	0.000	0.000	0.000
120	C	301	LYS	1	1.009	1.001	23.794	0.158	0.158	0.000	0.000	0.000	0.000
121	C	302	LEU	0	-0.016	0.000	17.251	-0.009	-0.009	0.000	0.000	0.000	0.000
122	C	303	VAL	0	-0.013	-0.014	19.402	-0.013	-0.013	0.000	0.000	0.000	0.000
123	C	304	GLU	-1	-0.947	-0.980	20.957	-0.155	-0.155	0.000	0.000	0.000	0.000
124	C	305	HIS	0	0.028	0.010	18.088	-0.005	-0.005	0.000	0.000	0.000	0.000
125	C	306	VAL	0	-0.066	-0.023	15.812	0.002	0.002	0.000	0.000	0.000	0.000
126	C	307	LYS	1	0.894	0.933	17.776	0.172	0.172	0.000	0.000	0.000	0.000
127	C	308	GLU	-1	-0.836	-0.892	20.362	-0.092	-0.092	0.000	0.000	0.000	0.000
128	C	309	HIS	0	-0.013	-0.019	15.204	0.041	0.041	0.000	0.000	0.000	0.000
129	C	310	HIS	0	0.002	-0.004	17.244	0.029	0.029	0.000	0.000	0.000	0.000
130	C	311	LYS	1	0.949	0.975	18.557	0.104	0.104	0.000	0.000	0.000	0.000
131	C	312	ALA	0	-0.018	-0.009	18.517	0.021	0.021	0.000	0.000	0.000	0.000
132	C	313	PHE	0	0.036	-0.011	15.500	0.018	0.018	0.000	0.000	0.000	0.000
133	C	314	LEU	0	-0.077	-0.011	18.492	0.017	0.017	0.000	0.000	0.000	0.000
134	C	315	ALA	0	-0.018	0.005	21.919	0.015	0.015	0.000	0.000	0.000	0.000
135	C	316	SER	0	-0.045	-0.029	19.738	0.016	0.016	0.000	0.000	0.000	0.000
136	C	317	LEU	0	-0.010	-0.018	16.581	0.010	0.010	0.000	0.000	0.000	0.000
137	C	318	SER	0	-0.043	-0.010	20.732	0.009	0.009	0.000	0.000	0.000	0.000
138	C	319	PRO	0	-0.008	-0.003	23.028	-0.003	-0.003	0.000	0.000	0.000	0.000
139	C	320	ALA	0	-0.004	0.010	26.382	-0.007	-0.007	0.000	0.000	0.000	0.000
140	C	321	MET	0	-0.023	-0.022	22.972	-0.004	-0.004	0.000	0.000	0.000	0.000
141	C	322	VAL	0	0.011	0.003	25.771	-0.004	-0.004	0.000	0.000	0.000	0.000
142	C	323	VAL	0	-0.013	-0.014	26.130	0.002	0.002	0.000	0.000	0.000	0.000
143	C	324	PRO	0	0.022	0.020	27.263	-0.005	-0.005	0.000	0.000	0.000	0.000
144	C	325	GLU	-1	-0.833	-0.922	25.398	-0.096	-0.096	0.000	0.000	0.000	0.000
145	C	326	ASP	-1	-0.959	-0.980	26.807	-0.097	-0.097	0.000	0.000	0.000	0.000
146	C	327	GLN	0	-0.021	-0.012	29.373	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	328	LEU	0	-0.048	-0.006	22.842	0.000	0.000	0.000	0.000	0.000	0.000
148	C	329	THR	0	-0.025	-0.019	25.865	-0.004	-0.004	0.000	0.000	0.000	0.000
149	C	330	ARG	1	0.911	0.949	22.310	0.113	0.113	0.000	0.000	0.000	0.000
150	C	331	TRP	0	-0.017	-0.012	17.063	0.024	0.024	0.000	0.000	0.000	0.000
151	C	332	HIS	0	0.037	0.018	18.418	0.001	0.001	0.000	0.000	0.000	0.000
152	C	333	PRO	0	0.025	0.007	18.087	-0.019	-0.019	0.000	0.000	0.000	0.000
153	C	334	ARG	1	0.904	0.933	16.404	-0.071	-0.071	0.000	0.000	0.000	0.000
154	C	335	PHE	0	0.014	0.030	14.636	0.018	0.018	0.000	0.000	0.000	0.000
155	C	336	ASN	0	-0.022	-0.016	8.902	-0.048	-0.048	0.000	0.000	0.000	0.000
156	C	337	VAL	0	0.030	0.024	11.095	-0.062	-0.062	0.000	0.000	0.000	0.000
157	C	338	ASP	-1	-0.784	-0.913	7.641	-1.046	-1.046	0.000	0.000	0.000	0.000
158	C	339	GLU	-1	-0.969	-0.978	4.994	-0.406	-0.406	0.000	0.000	0.000	0.000
159	C	340	VAL	0	-0.002	0.022	7.480	0.267	0.267	0.000	0.000	0.000	0.000
160	C	341	PRO	0	0.014	-0.007	9.596	-0.186	-0.186	0.000	0.000	0.000	0.000
161	C	342	ASP	-1	-0.908	-0.953	8.861	-1.032	-1.032	0.000	0.000	0.000	0.000
162	C	343	ILE	0	0.016	0.014	11.521	0.093	0.093	0.000	0.000	0.000	0.000
163	C	344	GLU	-1	-0.899	-0.951	14.903	-0.229	-0.229	0.000	0.000	0.000	0.000
164	C	345	PRO	0	-0.045	-0.017	16.189	0.004	0.004	0.000	0.000	0.000	0.000
165	C	346	ALA	0	0.026	0.028	19.179	0.027	0.027	0.000	0.000	0.000	0.000
166	C	347	ALA	0	0.017	0.008	22.804	-0.004	-0.004	0.000	0.000	0.000	0.000
167	C	348	LEU	0	-0.010	-0.003	23.613	0.004	0.004	0.000	0.000	0.000	0.000
168	C	349	PRO	0	-0.050	-0.030	26.633	0.008	0.008	0.000	0.000	0.000	0.000
169	C	350	GLN	0	0.027	0.035	29.266	-0.005	-0.005	0.000	0.000	0.000	0.000
170	C	351	PRO	0	0.008	-0.008	30.057	0.001	0.001	0.000	0.000	0.000	0.000
171	C	352	PRO	0	0.001	0.002	33.358	0.003	0.003	0.000	0.000	0.000	0.000
172	C	353	ALA	0	0.025	0.021	36.581	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:167:ALA)