FMO DATABASE

FMODB ID: MNJ2Z

Calculation Name: 3HVW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HVW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I0R8

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:

Apendix: None

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	159
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1553712.047788
FMO2-HF: Nuclear repulsion	1491656.412149
FMO2-HF: Total energy	-62055.635639
FMO2-MP2: Total energy	-62239.250927

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:175:TYR)

Summations of interaction energy for fragment #1(A:175:TYR)

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.
-18.569	-11.729	17.628	-6.999	-17.47	-0.005

Interaction energy analysis for fragmet #1(A:175:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.011

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	177	ARG	1	1.025	1.003	3.612	-2.505	-0.070	-0.019	-1.259	-1.157	0.004
4	A	178	LEU	0	-0.020	0.006	6.401	-0.161	-0.161	0.000	0.000	0.000	0.000
5	A	179	ARG	1	0.928	0.975	1.911	-7.657	-7.302	8.477	-2.100	-6.733	0.013
6	A	180	LEU	0	0.014	0.020	4.138	-0.753	-0.437	0.000	-0.042	-0.273	0.000
7	A	181	GLN	0	-0.007	-0.022	5.070	0.072	0.146	-0.001	-0.004	-0.069	0.000
8	A	182	GLU	-1	-0.863	-0.930	7.196	1.152	1.152	0.000	0.000	0.000	0.000
9	A	183	ASP	-1	-0.822	-0.900	3.879	-2.768	-2.233	0.021	-0.132	-0.424	0.000
10	A	184	VAL	0	-0.036	-0.024	7.382	-0.117	-0.117	0.000	0.000	0.000	0.000
11	A	185	SER	0	0.051	0.028	9.821	0.098	0.098	0.000	0.000	0.000	0.000
12	A	186	LEU	0	-0.032	-0.020	9.458	0.011	0.011	0.000	0.000	0.000	0.000
13	A	187	ARG	1	0.760	0.877	8.434	1.768	1.768	0.000	0.000	0.000	0.000
14	A	188	LEU	0	0.012	0.024	11.808	0.061	0.061	0.000	0.000	0.000	0.000
15	A	189	GLN	0	0.076	0.043	15.007	0.050	0.050	0.000	0.000	0.000	0.000
16	A	190	ARG	1	0.854	0.946	11.260	0.777	0.777	0.000	0.000	0.000	0.000
17	A	191	ASP	-1	-0.815	-0.912	13.585	-1.015	-1.015	0.000	0.000	0.000	0.000
18	A	192	GLY	0	0.000	-0.004	16.679	0.044	0.044	0.000	0.000	0.000	0.000
19	A	193	ALA	0	-0.017	-0.024	17.002	0.048	0.048	0.000	0.000	0.000	0.000
20	A	194	LEU	0	-0.023	0.004	11.064	-0.124	-0.124	0.000	0.000	0.000	0.000
21	A	195	THR	0	0.009	0.014	13.481	0.152	0.152	0.000	0.000	0.000	0.000
22	A	196	VAL	0	-0.005	0.025	10.205	-0.222	-0.222	0.000	0.000	0.000	0.000
23	A	197	ILE	0	-0.010	-0.004	11.308	0.220	0.220	0.000	0.000	0.000	0.000
24	A	198	ALA	0	-0.020	-0.007	11.024	-0.237	-0.237	0.000	0.000	0.000	0.000
25	A	199	ALA	0	0.021	0.004	11.795	0.145	0.145	0.000	0.000	0.000	0.000
26	A	200	ASP	-1	-0.793	-0.899	12.832	-0.390	-0.390	0.000	0.000	0.000	0.000
27	A	201	LEU	0	0.017	-0.006	13.079	0.049	0.049	0.000	0.000	0.000	0.000
28	A	202	LEU	0	-0.026	-0.011	16.253	0.048	0.048	0.000	0.000	0.000	0.000
29	A	203	PRO	0	0.073	0.037	18.175	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	204	LEU	0	0.062	0.028	17.500	0.024	0.024	0.000	0.000	0.000	0.000
31	A	205	ALA	0	0.032	0.010	19.890	0.031	0.031	0.000	0.000	0.000	0.000
32	A	206	LEU	0	0.032	0.018	22.120	0.021	0.021	0.000	0.000	0.000	0.000
33	A	207	LEU	0	0.052	0.025	16.229	0.017	0.017	0.000	0.000	0.000	0.000
34	A	208	ASN	0	0.023	-0.005	20.422	0.045	0.045	0.000	0.000	0.000	0.000
35	A	209	THR	0	-0.072	-0.030	22.739	0.019	0.019	0.000	0.000	0.000	0.000
36	A	210	ILE	0	0.020	0.015	20.883	0.012	0.012	0.000	0.000	0.000	0.000
37	A	211	ILE	0	-0.023	-0.002	18.991	0.018	0.018	0.000	0.000	0.000	0.000
38	A	212	ARG	1	0.902	0.956	22.992	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	213	THR	0	-0.058	-0.032	26.462	0.002	0.002	0.000	0.000	0.000	0.000
40	A	214	LEU	0	-0.009	-0.003	24.367	0.000	0.000	0.000	0.000	0.000	0.000
41	A	215	GLY	0	0.031	0.030	24.230	0.015	0.015	0.000	0.000	0.000	0.000
42	A	216	TYR	0	0.022	0.001	14.996	0.007	0.007	0.000	0.000	0.000	0.000
43	A	217	PRO	0	0.021	0.005	18.948	0.008	0.008	0.000	0.000	0.000	0.000
44	A	218	PHE	0	0.047	0.037	18.721	0.015	0.015	0.000	0.000	0.000	0.000
45	A	219	SER	0	-0.021	-0.029	18.261	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	220	ASN	0	-0.003	-0.007	13.240	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	221	ASP	-1	-0.775	-0.888	14.182	0.286	0.286	0.000	0.000	0.000	0.000
48	A	222	LEU	0	-0.001	0.001	15.775	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	223	MET	0	-0.071	-0.032	11.955	-0.079	-0.079	0.000	0.000	0.000	0.000
50	A	224	LEU	0	-0.055	-0.022	10.092	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	225	GLU	-1	-0.863	-0.936	12.189	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	226	ALA	0	-0.049	-0.021	12.987	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	227	ARG	1	0.833	0.901	7.138	-0.573	-0.573	0.000	0.000	0.000	0.000
54	A	228	ASP	-1	-0.804	-0.897	10.291	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	229	ARG	1	0.849	0.922	12.361	0.196	0.196	0.000	0.000	0.000	0.000
56	A	230	ILE	0	-0.007	-0.008	10.593	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	231	ARG	1	0.875	0.936	7.348	1.130	1.130	0.000	0.000	0.000	0.000
58	A	232	ALA	0	-0.015	0.001	11.236	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	233	GLU	-1	-0.956	-0.976	14.912	-0.454	-0.454	0.000	0.000	0.000	0.000
60	A	234	LEU	0	-0.085	-0.039	12.183	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	235	PRO	0	0.003	0.010	11.491	-0.229	-0.229	0.000	0.000	0.000	0.000
62	A	236	ASP	-1	-0.948	-0.972	10.764	-1.100	-1.100	0.000	0.000	0.000	0.000
63	A	237	PHE	0	0.004	0.006	8.801	-0.285	-0.285	0.000	0.000	0.000	0.000
64	A	238	THR	0	-0.041	-0.026	2.277	0.378	0.287	2.804	-0.722	-1.992	0.000
65	A	239	LEU	0	-0.022	-0.005	5.269	-0.209	-0.008	-0.001	-0.018	-0.183	0.000
66	A	240	TYR	0	-0.077	-0.066	2.207	-7.309	-4.951	6.341	-2.524	-6.175	-0.022
67	A	241	LYS	1	0.854	0.944	3.610	1.685	2.342	0.006	-0.198	-0.464	0.000
68	A	242	ILE	0	0.005	0.003	5.462	0.297	0.297	0.000	0.000	0.000	0.000
69	A	243	SER	0	0.025	-0.006	8.542	0.281	0.281	0.000	0.000	0.000	0.000
70	A	244	PRO	0	0.002	-0.012	10.317	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	245	THR	0	0.013	-0.005	12.337	0.024	0.024	0.000	0.000	0.000	0.000
72	A	246	ARG	1	0.896	0.959	11.613	0.357	0.357	0.000	0.000	0.000	0.000
73	A	247	PHE	0	0.013	0.003	6.769	0.031	0.031	0.000	0.000	0.000	0.000
74	A	248	GLY	0	0.002	0.004	6.955	0.333	0.333	0.000	0.000	0.000	0.000
75	A	249	LEU	0	0.010	0.009	6.639	-0.699	-0.699	0.000	0.000	0.000	0.000
76	A	250	LEU	0	0.030	0.016	6.627	0.301	0.301	0.000	0.000	0.000	0.000
77	A	251	LEU	0	0.005	-0.001	8.504	-0.200	-0.200	0.000	0.000	0.000	0.000
78	A	252	PRO	0	0.001	-0.011	10.175	0.160	0.160	0.000	0.000	0.000	0.000
79	A	253	ARG	1	0.965	0.996	12.692	0.654	0.654	0.000	0.000	0.000	0.000
80	A	254	GLN	0	0.000	-0.021	13.403	0.110	0.110	0.000	0.000	0.000	0.000
81	A	255	GLN	0	0.057	0.036	12.587	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	256	GLN	0	-0.018	-0.012	16.123	0.024	0.024	0.000	0.000	0.000	0.000
83	A	257	GLU	-1	-0.925	-0.942	17.461	-0.543	-0.543	0.000	0.000	0.000	0.000
84	A	258	GLU	-1	-0.919	-0.968	16.332	-0.882	-0.882	0.000	0.000	0.000	0.000
85	A	259	THR	0	-0.062	-0.059	16.732	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	260	GLU	-1	-0.806	-0.906	17.790	-0.569	-0.569	0.000	0.000	0.000	0.000
87	A	261	SER	0	-0.014	-0.001	19.718	0.051	0.051	0.000	0.000	0.000	0.000
88	A	262	VAL	0	0.016	0.012	13.721	0.031	0.031	0.000	0.000	0.000	0.000
89	A	263	CYS	0	-0.038	-0.017	17.089	0.008	0.008	0.000	0.000	0.000	0.000
90	A	264	LEU	0	0.014	-0.001	18.544	0.043	0.043	0.000	0.000	0.000	0.000
91	A	265	ARG	1	0.965	0.983	18.367	0.578	0.578	0.000	0.000	0.000	0.000
92	A	266	LEU	0	0.003	0.011	13.730	0.035	0.035	0.000	0.000	0.000	0.000
93	A	267	LEU	0	-0.035	-0.012	17.793	0.055	0.055	0.000	0.000	0.000	0.000
94	A	268	ARG	1	0.903	0.947	21.032	0.311	0.311	0.000	0.000	0.000	0.000
95	A	269	ALA	0	0.022	0.017	17.966	0.045	0.045	0.000	0.000	0.000	0.000
96	A	270	PHE	0	-0.054	-0.030	14.408	0.051	0.051	0.000	0.000	0.000	0.000
97	A	271	GLU	-1	-0.887	-0.916	20.303	-0.237	-0.237	0.000	0.000	0.000	0.000
98	A	272	SER	0	-0.030	-0.013	22.845	0.035	0.035	0.000	0.000	0.000	0.000
99	A	273	PRO	0	0.001	-0.019	22.284	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	274	VAL	0	0.032	0.028	17.244	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	275	VAL	0	0.001	-0.004	20.443	0.019	0.019	0.000	0.000	0.000	0.000
102	A	276	CYS	0	0.038	0.039	19.183	0.008	0.008	0.000	0.000	0.000	0.000
103	A	277	ARG	1	0.833	0.889	19.920	-0.213	-0.213	0.000	0.000	0.000	0.000
104	A	278	GLY	0	0.028	0.013	23.810	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	279	ILE	0	-0.012	0.007	24.955	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	280	PRO	0	-0.007	-0.001	24.024	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	281	ILE	0	0.012	-0.002	20.988	0.005	0.005	0.000	0.000	0.000	0.000
108	A	282	LYS	1	0.863	0.947	22.085	0.206	0.206	0.000	0.000	0.000	0.000
109	A	283	ALA	0	0.010	0.016	18.837	0.009	0.009	0.000	0.000	0.000	0.000
110	A	284	ASN	0	-0.016	-0.010	20.923	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	285	VAL	0	-0.007	-0.011	16.835	0.011	0.011	0.000	0.000	0.000	0.000
112	A	286	GLY	0	0.039	0.042	18.305	0.016	0.016	0.000	0.000	0.000	0.000
113	A	287	LEU	0	-0.009	-0.008	15.683	-0.074	-0.074	0.000	0.000	0.000	0.000
114	A	288	GLY	0	0.039	0.033	16.139	0.069	0.069	0.000	0.000	0.000	0.000
115	A	289	VAL	0	-0.019	-0.030	15.732	-0.114	-0.114	0.000	0.000	0.000	0.000
116	A	290	LEU	0	0.000	-0.015	14.844	0.095	0.095	0.000	0.000	0.000	0.000
117	A	291	PRO	0	-0.038	-0.019	15.676	-0.096	-0.096	0.000	0.000	0.000	0.000
118	A	292	LEU	0	-0.021	-0.008	13.424	0.036	0.036	0.000	0.000	0.000	0.000
119	A	293	ALA	0	0.004	-0.012	17.289	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	294	ASP	-1	-0.916	-0.973	18.421	-0.404	-0.404	0.000	0.000	0.000	0.000
121	A	295	ASP	-1	-0.921	-0.959	19.661	-0.306	-0.306	0.000	0.000	0.000	0.000
122	A	296	THR	0	-0.045	-0.023	21.978	0.035	0.035	0.000	0.000	0.000	0.000
123	A	297	LEU	0	-0.003	-0.019	20.233	0.017	0.017	0.000	0.000	0.000	0.000
124	A	298	ASP	-1	-0.769	-0.859	17.489	-0.441	-0.441	0.000	0.000	0.000	0.000
125	A	299	GLY	0	-0.072	-0.052	14.538	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	300	ASP	-1	-0.918	-0.940	14.570	-0.205	-0.205	0.000	0.000	0.000	0.000
127	A	301	GLN	0	-0.100	-0.038	17.191	0.061	0.061	0.000	0.000	0.000	0.000
128	A	302	ASP	-1	-0.964	-0.976	15.064	-0.304	-0.304	0.000	0.000	0.000	0.000
129	A	303	TRP	0	0.049	0.001	9.289	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	304	LEU	0	-0.009	-0.006	10.411	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	305	ARG	1	0.990	0.976	13.570	0.221	0.221	0.000	0.000	0.000	0.000
132	A	306	LEU	0	0.009	0.009	16.928	0.022	0.022	0.000	0.000	0.000	0.000
133	A	307	VAL	0	0.031	0.021	12.701	0.013	0.013	0.000	0.000	0.000	0.000
134	A	308	VAL	0	-0.042	-0.028	14.036	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	309	SER	0	-0.004	-0.002	16.343	0.047	0.047	0.000	0.000	0.000	0.000
136	A	310	ALA	0	-0.004	0.019	18.533	0.025	0.025	0.000	0.000	0.000	0.000
137	A	311	ALA	0	-0.011	-0.012	16.481	0.012	0.012	0.000	0.000	0.000	0.000
138	A	312	ASP	-1	-0.961	-0.985	18.636	-0.274	-0.274	0.000	0.000	0.000	0.000
139	A	313	ASP	-1	-0.826	-0.911	21.369	-0.264	-0.264	0.000	0.000	0.000	0.000
140	A	314	ALA	0	-0.025	-0.019	21.229	0.019	0.019	0.000	0.000	0.000	0.000
141	A	315	ARG	1	0.775	0.879	18.674	0.333	0.333	0.000	0.000	0.000	0.000
142	A	316	ASP	-1	-0.992	-0.991	23.988	-0.171	-0.171	0.000	0.000	0.000	0.000
143	A	317	ARG	1	0.860	0.925	25.747	0.309	0.309	0.000	0.000	0.000	0.000
144	A	318	GLY	0	-0.018	0.011	26.860	0.010	0.010	0.000	0.000	0.000	0.000
145	A	319	VAL	0	-0.075	-0.028	24.437	0.003	0.003	0.000	0.000	0.000	0.000
146	A	320	GLY	0	-0.005	-0.013	23.825	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	321	TRP	0	0.027	-0.015	19.990	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	322	ALA	0	-0.016	0.009	20.699	0.038	0.038	0.000	0.000	0.000	0.000
149	A	323	ARG	1	0.874	0.923	20.420	0.490	0.490	0.000	0.000	0.000	0.000
150	A	324	TYR	0	0.022	0.006	19.968	0.043	0.043	0.000	0.000	0.000	0.000
151	A	325	ASN	0	-0.030	-0.020	21.920	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	326	PRO	0	-0.010	0.008	24.187	0.021	0.021	0.000	0.000	0.000	0.000
153	A	327	PRO	0	0.014	-0.038	27.110	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	328	LEU	0	0.002	-0.004	28.860	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	329	ASP	-1	-0.860	-0.928	31.294	-0.163	-0.163	0.000	0.000	0.000	0.000
156	A	330	GLN	0	0.010	-0.012	34.419	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	331	ALA	0	-0.063	-0.027	36.765	0.004	0.004	0.000	0.000	0.000	0.000
158	A	332	GLN	0	-0.001	0.058	31.074	0.001	0.001	0.000	0.000	0.000	0.000
159	A	333	GLN	0	-0.059	-0.022	30.653	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:175:TYR)