FMO DATABASE

FMODB ID: Q166Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1765255.467334
FMO2-HF: Nuclear repulsion	1696069.834083
FMO2-HF: Total energy	-69185.633251
FMO2-MP2: Total energy	-69387.982411

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.
2.798	2.497	4.586	-1.984	-2.299	0.003

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 : 0.070 / q_NPA : 0.016

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	0.051	0.037	3.844	-1.356	-0.252	-0.003	-0.580	-0.520	0.003
4	C	170	TYR	0	-0.033	-0.028	5.769	0.140	0.140	0.000	0.000	0.000	0.000
5	C	171	GLN	0	-0.021	0.011	5.789	0.680	0.680	0.000	0.000	0.000	0.000
6	C	172	ARG	1	0.896	0.937	1.717	1.783	0.378	4.589	-1.404	-1.779	0.000
7	C	173	PHE	0	-0.020	-0.013	5.656	0.470	0.470	0.000	0.000	0.000	0.000
8	C	174	HIS	0	0.011	0.015	9.208	0.146	0.146	0.000	0.000	0.000	0.000
9	C	175	ALA	0	-0.006	-0.011	11.371	0.155	0.155	0.000	0.000	0.000	0.000
10	C	176	LEU	0	-0.009	-0.013	12.007	0.073	0.073	0.000	0.000	0.000	0.000
11	C	177	ALA	0	-0.026	0.002	13.715	0.063	0.063	0.000	0.000	0.000	0.000
12	C	178	GLN	0	-0.087	-0.048	14.674	0.076	0.076	0.000	0.000	0.000	0.000
13	C	179	PRO	0	0.016	0.006	17.806	0.033	0.033	0.000	0.000	0.000	0.000
14	C	180	GLY	0	-0.009	-0.013	21.510	0.024	0.024	0.000	0.000	0.000	0.000
15	C	181	LEU	0	-0.001	0.001	22.726	-0.001	-0.001	0.000	0.000	0.000	0.000
16	C	182	PRO	0	-0.043	-0.010	22.626	-0.002	-0.002	0.000	0.000	0.000	0.000
17	C	183	GLY	0	0.063	0.027	20.929	-0.013	-0.013	0.000	0.000	0.000	0.000
18	C	184	LEU	0	-0.036	-0.010	20.787	0.010	0.010	0.000	0.000	0.000	0.000
19	C	185	VAL	0	-0.001	0.010	15.595	-0.003	-0.003	0.000	0.000	0.000	0.000
20	C	186	LEU	0	0.050	0.038	16.167	-0.007	-0.007	0.000	0.000	0.000	0.000
21	C	187	PRO	0	0.047	0.038	10.950	-0.046	-0.046	0.000	0.000	0.000	0.000
22	C	188	TYR	0	0.032	0.007	9.004	-0.006	-0.006	0.000	0.000	0.000	0.000
23	C	189	LYS	1	0.794	0.876	6.567	1.316	1.316	0.000	0.000	0.000	0.000
24	C	190	TYR	0	0.008	-0.026	10.715	0.130	0.130	0.000	0.000	0.000	0.000
25	C	191	GLN	0	-0.003	-0.004	14.115	0.087	0.087	0.000	0.000	0.000	0.000
26	C	192	VAL	0	0.017	0.013	12.047	0.070	0.070	0.000	0.000	0.000	0.000
27	C	193	LEU	0	0.023	0.021	14.894	0.071	0.071	0.000	0.000	0.000	0.000
28	C	194	ALA	0	0.024	0.002	16.687	0.055	0.055	0.000	0.000	0.000	0.000
29	C	195	GLU	-1	-0.877	-0.931	18.157	-0.285	-0.285	0.000	0.000	0.000	0.000
30	C	196	MET	0	-0.053	-0.040	15.039	0.033	0.033	0.000	0.000	0.000	0.000
31	C	197	PHE	0	-0.008	0.015	19.854	0.033	0.033	0.000	0.000	0.000	0.000
32	C	198	ARG	1	0.857	0.914	22.863	0.289	0.289	0.000	0.000	0.000	0.000
33	C	199	SER	0	0.022	0.000	21.852	0.026	0.026	0.000	0.000	0.000	0.000
34	C	200	MET	0	0.066	0.057	23.733	0.019	0.019	0.000	0.000	0.000	0.000
35	C	201	ASP	-1	-0.759	-0.833	25.448	-0.139	-0.139	0.000	0.000	0.000	0.000
36	C	202	THR	0	-0.051	-0.042	27.613	0.014	0.014	0.000	0.000	0.000	0.000
37	C	203	ILE	0	-0.027	0.000	26.938	0.015	0.015	0.000	0.000	0.000	0.000
38	C	204	VAL	0	-0.001	-0.018	28.468	0.012	0.012	0.000	0.000	0.000	0.000
39	C	205	GLY	0	0.060	0.021	30.962	0.010	0.010	0.000	0.000	0.000	0.000
40	C	206	MET	0	-0.055	-0.025	31.800	0.010	0.010	0.000	0.000	0.000	0.000
41	C	207	LEU	0	-0.061	-0.032	31.704	0.007	0.007	0.000	0.000	0.000	0.000
42	C	208	HIS	0	0.106	0.034	34.913	0.006	0.006	0.000	0.000	0.000	0.000
43	C	209	ASN	0	-0.021	-0.020	36.805	0.007	0.007	0.000	0.000	0.000	0.000
44	C	210	ARG	1	0.813	0.913	36.518	0.096	0.096	0.000	0.000	0.000	0.000
45	C	211	SER	0	-0.020	-0.008	39.963	0.005	0.005	0.000	0.000	0.000	0.000
46	C	212	GLU	-1	-0.816	-0.879	36.625	-0.083	-0.083	0.000	0.000	0.000	0.000
47	C	213	THR	0	0.001	-0.017	35.863	-0.005	-0.005	0.000	0.000	0.000	0.000
48	C	214	PRO	0	0.022	0.005	31.875	0.000	0.000	0.000	0.000	0.000	0.000
49	C	215	THR	0	-0.004	0.012	31.044	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	216	PHE	0	0.047	0.021	22.206	-0.007	-0.007	0.000	0.000	0.000	0.000
51	C	217	ALA	0	0.064	0.035	26.602	-0.010	-0.010	0.000	0.000	0.000	0.000
52	C	218	LYS	1	0.826	0.896	27.853	0.078	0.078	0.000	0.000	0.000	0.000
53	C	219	VAL	0	0.023	-0.003	25.578	-0.006	-0.006	0.000	0.000	0.000	0.000
54	C	220	GLN	0	-0.065	-0.022	21.222	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	221	ARG	1	0.908	0.950	23.837	0.104	0.104	0.000	0.000	0.000	0.000
56	C	222	GLY	0	0.033	0.016	25.737	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	223	VAL	0	0.001	-0.009	20.622	-0.009	-0.009	0.000	0.000	0.000	0.000
58	C	224	GLN	0	0.031	0.012	19.992	-0.030	-0.030	0.000	0.000	0.000	0.000
59	C	225	ASP	-1	-0.893	-0.932	21.577	-0.165	-0.165	0.000	0.000	0.000	0.000
60	C	226	MET	0	-0.091	-0.025	24.045	0.001	0.001	0.000	0.000	0.000	0.000
61	C	227	MET	0	-0.056	-0.004	17.762	-0.013	-0.013	0.000	0.000	0.000	0.000
62	C	228	ARG	1	0.913	0.960	18.833	0.187	0.187	0.000	0.000	0.000	0.000
63	C	229	ARG	1	0.928	0.976	10.892	0.725	0.725	0.000	0.000	0.000	0.000
64	C	230	ARG	1	0.879	0.917	14.344	0.235	0.235	0.000	0.000	0.000	0.000
65	C	231	PHE	0	0.008	-0.020	16.480	-0.038	-0.038	0.000	0.000	0.000	0.000
66	C	232	GLU	-1	-0.771	-0.868	16.359	-0.167	-0.167	0.000	0.000	0.000	0.000
67	C	233	GLU	-1	-0.873	-0.945	19.046	-0.126	-0.126	0.000	0.000	0.000	0.000
68	C	234	ARG	1	0.861	0.903	13.595	0.270	0.270	0.000	0.000	0.000	0.000
69	C	235	ASN	0	-0.001	-0.001	14.407	0.016	0.016	0.000	0.000	0.000	0.000
70	C	236	VAL	0	0.040	0.023	18.070	-0.005	-0.005	0.000	0.000	0.000	0.000
71	C	237	GLY	0	0.051	0.031	21.201	0.008	0.008	0.000	0.000	0.000	0.000
72	C	238	GLN	0	-0.030	-0.023	13.548	-0.006	-0.006	0.000	0.000	0.000	0.000
73	C	239	ILE	0	0.011	0.011	19.136	0.001	0.001	0.000	0.000	0.000	0.000
74	C	240	LYS	1	0.867	0.942	21.685	0.116	0.116	0.000	0.000	0.000	0.000
75	C	241	THR	0	-0.065	-0.054	19.508	0.020	0.020	0.000	0.000	0.000	0.000
76	C	242	VAL	0	-0.025	-0.005	19.078	0.010	0.010	0.000	0.000	0.000	0.000
77	C	243	TYR	0	-0.006	-0.018	22.150	0.013	0.013	0.000	0.000	0.000	0.000
78	C	244	PRO	0	0.026	0.039	25.426	0.005	0.005	0.000	0.000	0.000	0.000
79	C	245	ALA	0	-0.037	-0.024	27.646	0.004	0.004	0.000	0.000	0.000	0.000
80	C	246	SER	0	-0.022	-0.013	27.217	0.002	0.002	0.000	0.000	0.000	0.000
81	C	247	TYR	0	-0.003	-0.061	26.189	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	248	ARG	1	0.936	0.974	30.765	0.077	0.077	0.000	0.000	0.000	0.000
83	C	249	PHE	0	0.001	-0.006	26.537	0.002	0.002	0.000	0.000	0.000	0.000
84	C	250	ARG	1	0.864	0.935	31.550	0.076	0.076	0.000	0.000	0.000	0.000
85	C	251	GLN	0	-0.038	-0.040	30.761	-0.008	-0.008	0.000	0.000	0.000	0.000
86	C	252	GLU	-1	-0.936	-0.954	34.779	-0.053	-0.053	0.000	0.000	0.000	0.000
87	C	268	GLN	0	0.045	0.006	31.762	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	269	LEU	0	0.004	0.014	26.777	0.000	0.000	0.000	0.000	0.000	0.000
89	C	270	THR	0	-0.036	-0.019	30.930	-0.007	-0.007	0.000	0.000	0.000	0.000
90	C	271	ILE	0	0.008	0.002	27.068	0.000	0.000	0.000	0.000	0.000	0.000
91	C	272	GLU	-1	-0.803	-0.905	31.321	-0.077	-0.077	0.000	0.000	0.000	0.000
92	C	273	PRO	0	-0.019	-0.014	32.871	-0.005	-0.005	0.000	0.000	0.000	0.000
93	C	274	LEU	0	-0.024	-0.006	33.200	0.008	0.008	0.000	0.000	0.000	0.000
94	C	275	LEU	0	-0.041	-0.024	34.669	-0.006	-0.006	0.000	0.000	0.000	0.000
95	C	276	GLU	-1	-0.923	-0.965	37.199	-0.084	-0.084	0.000	0.000	0.000	0.000
96	C	277	GLN	0	-0.012	0.007	39.811	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	278	GLU	-1	-0.894	-0.946	42.834	-0.070	-0.070	0.000	0.000	0.000	0.000
98	C	279	ALA	0	-0.067	-0.054	46.304	0.000	0.000	0.000	0.000	0.000	0.000
99	C	280	ASP	-1	-0.908	-0.953	49.237	-0.049	-0.049	0.000	0.000	0.000	0.000
100	C	281	GLY	0	-0.041	0.002	45.673	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	282	ALA	0	-0.025	-0.014	44.081	0.002	0.002	0.000	0.000	0.000	0.000
102	C	283	ALA	0	0.036	0.009	43.670	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	284	PRO	0	-0.030	0.002	40.462	-0.003	-0.003	0.000	0.000	0.000	0.000
104	C	285	GLN	0	-0.009	-0.002	39.825	0.000	0.000	0.000	0.000	0.000	0.000
105	C	286	LEU	0	-0.025	-0.001	32.380	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	287	THR	0	0.017	-0.001	36.408	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	288	ALA	0	0.038	0.017	34.919	-0.007	-0.007	0.000	0.000	0.000	0.000
108	C	289	SER	0	0.025	0.006	34.384	-0.008	-0.008	0.000	0.000	0.000	0.000
109	C	290	ARG	1	0.955	0.992	34.668	0.082	0.082	0.000	0.000	0.000	0.000
110	C	291	LEU	0	-0.001	0.014	29.106	-0.008	-0.008	0.000	0.000	0.000	0.000
111	C	292	LEU	0	-0.044	-0.035	29.868	-0.014	-0.014	0.000	0.000	0.000	0.000
112	C	293	GLN	0	0.038	0.013	30.064	-0.009	-0.009	0.000	0.000	0.000	0.000
113	C	294	ARG	1	0.854	0.910	29.419	0.135	0.135	0.000	0.000	0.000	0.000
114	C	295	ARG	1	0.931	0.984	25.890	0.197	0.197	0.000	0.000	0.000	0.000
115	C	296	GLN	0	0.003	-0.001	25.507	-0.010	-0.010	0.000	0.000	0.000	0.000
116	C	297	ILE	0	0.060	0.052	26.628	-0.008	-0.008	0.000	0.000	0.000	0.000
117	C	298	PHE	0	0.011	0.003	19.712	-0.005	-0.005	0.000	0.000	0.000	0.000
118	C	299	SER	0	-0.047	-0.033	21.942	-0.014	-0.014	0.000	0.000	0.000	0.000
119	C	300	GLN	0	-0.002	0.000	22.377	-0.009	-0.009	0.000	0.000	0.000	0.000
120	C	301	LYS	1	0.877	0.915	23.741	0.144	0.144	0.000	0.000	0.000	0.000
121	C	302	LEU	0	-0.024	-0.005	17.370	-0.005	-0.005	0.000	0.000	0.000	0.000
122	C	303	VAL	0	-0.015	-0.021	19.510	-0.011	-0.011	0.000	0.000	0.000	0.000
123	C	304	GLU	-1	-0.829	-0.903	21.057	-0.139	-0.139	0.000	0.000	0.000	0.000
124	C	305	HIS	0	0.033	0.012	18.152	-0.004	-0.004	0.000	0.000	0.000	0.000
125	C	306	VAL	0	-0.057	-0.022	15.854	0.004	0.004	0.000	0.000	0.000	0.000
126	C	307	LYS	1	0.882	0.924	17.860	0.165	0.165	0.000	0.000	0.000	0.000
127	C	308	GLU	-1	-0.795	-0.850	20.533	-0.077	-0.077	0.000	0.000	0.000	0.000
128	C	309	HIS	0	0.011	-0.005	15.254	0.048	0.048	0.000	0.000	0.000	0.000
129	C	310	HIS	0	-0.002	-0.001	17.281	0.023	0.023	0.000	0.000	0.000	0.000
130	C	311	LYS	1	0.819	0.879	18.596	0.102	0.102	0.000	0.000	0.000	0.000
131	C	312	ALA	0	-0.004	-0.002	18.640	0.019	0.019	0.000	0.000	0.000	0.000
132	C	313	PHE	0	0.002	0.009	14.913	0.016	0.016	0.000	0.000	0.000	0.000
133	C	314	LEU	0	-0.044	-0.008	18.495	0.012	0.012	0.000	0.000	0.000	0.000
134	C	315	ALA	0	-0.015	0.006	21.919	0.013	0.013	0.000	0.000	0.000	0.000
135	C	316	SER	0	-0.044	-0.065	19.690	0.016	0.016	0.000	0.000	0.000	0.000
136	C	317	LEU	0	-0.027	-0.011	16.554	0.008	0.008	0.000	0.000	0.000	0.000
137	C	318	SER	0	-0.037	-0.010	20.687	0.006	0.006	0.000	0.000	0.000	0.000
138	C	319	PRO	0	-0.010	-0.006	22.985	-0.002	-0.002	0.000	0.000	0.000	0.000
139	C	320	ALA	0	-0.011	0.007	26.354	-0.006	-0.006	0.000	0.000	0.000	0.000
140	C	321	MET	0	-0.022	-0.018	22.891	-0.006	-0.006	0.000	0.000	0.000	0.000
141	C	322	VAL	0	0.007	0.001	25.770	-0.003	-0.003	0.000	0.000	0.000	0.000
142	C	323	VAL	0	-0.017	-0.014	26.150	0.001	0.001	0.000	0.000	0.000	0.000
143	C	324	PRO	0	0.048	0.033	27.297	-0.004	-0.004	0.000	0.000	0.000	0.000
144	C	325	GLU	-1	-0.777	-0.889	25.403	-0.088	-0.088	0.000	0.000	0.000	0.000
145	C	326	ASP	-1	-0.916	-0.957	26.863	-0.092	-0.092	0.000	0.000	0.000	0.000
146	C	327	GLN	0	-0.048	-0.025	29.423	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	328	LEU	0	-0.053	-0.003	23.081	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	329	THR	0	-0.004	-0.016	25.887	-0.004	-0.004	0.000	0.000	0.000	0.000
149	C	330	ARG	1	0.896	0.942	22.346	0.120	0.120	0.000	0.000	0.000	0.000
150	C	331	TRP	0	-0.026	-0.018	17.222	0.025	0.025	0.000	0.000	0.000	0.000
151	C	332	HIS	0	0.049	0.022	18.606	-0.002	-0.002	0.000	0.000	0.000	0.000
152	C	333	PRO	0	0.025	0.004	18.079	-0.019	-0.019	0.000	0.000	0.000	0.000
153	C	334	ARG	1	0.904	0.943	16.329	-0.050	-0.050	0.000	0.000	0.000	0.000
154	C	335	PHE	0	0.021	0.026	14.775	0.012	0.012	0.000	0.000	0.000	0.000
155	C	336	ASN	0	-0.034	-0.026	8.929	-0.021	-0.021	0.000	0.000	0.000	0.000
156	C	337	VAL	0	0.029	0.023	11.118	-0.050	-0.050	0.000	0.000	0.000	0.000
157	C	338	ASP	-1	-0.752	-0.888	7.713	-1.024	-1.024	0.000	0.000	0.000	0.000
158	C	339	GLU	-1	-0.927	-0.946	5.002	-0.713	-0.713	0.000	0.000	0.000	0.000
159	C	340	VAL	0	0.015	0.033	7.529	0.267	0.267	0.000	0.000	0.000	0.000
160	C	341	PRO	0	0.028	0.005	9.558	-0.167	-0.167	0.000	0.000	0.000	0.000
161	C	342	ASP	-1	-0.878	-0.920	8.598	-0.949	-0.949	0.000	0.000	0.000	0.000
162	C	343	ILE	0	0.016	0.019	11.447	0.082	0.082	0.000	0.000	0.000	0.000
163	C	344	GLU	-1	-0.762	-0.872	14.412	-0.214	-0.214	0.000	0.000	0.000	0.000
164	C	345	PRO	0	-0.054	-0.015	16.195	0.002	0.002	0.000	0.000	0.000	0.000
165	C	346	ALA	0	0.020	0.024	19.129	0.025	0.025	0.000	0.000	0.000	0.000
166	C	347	ALA	0	0.008	0.001	22.752	-0.003	-0.003	0.000	0.000	0.000	0.000
167	C	348	LEU	0	-0.019	-0.005	23.407	0.001	0.001	0.000	0.000	0.000	0.000
168	C	349	PRO	0	-0.017	-0.010	26.674	0.008	0.008	0.000	0.000	0.000	0.000
169	C	350	GLN	0	0.007	0.016	29.305	-0.002	-0.002	0.000	0.000	0.000	0.000
170	C	351	PRO	0	0.027	0.005	30.117	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	352	PRO	0	0.002	0.007	33.392	0.003	0.003	0.000	0.000	0.000	0.000
172	C	353	ALA	0	0.028	0.021	36.605	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)