FMO DATABASE

FMODB ID: R8VK8

Calculation Name: 3HVA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HVA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HUK6

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	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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1529479.487083
FMO2-HF: Nuclear repulsion	1468303.335467
FMO2-HF: Total energy	-61176.151616
FMO2-MP2: Total energy	-61355.489581

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:266:VAL)

Summations of interaction energy for fragment #1(A:266: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.
-1.579	1.118	0.034	-1.196	-1.536	0.002

Interaction energy analysis for fragmet #1(A:266:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.020

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	268	SER	0	0.024	-0.003	3.331	-2.019	0.469	0.036	-1.180	-1.345	0.002
4	A	269	GLN	0	0.010	0.019	5.093	0.282	0.387	-0.001	-0.007	-0.097	0.000
5	A	270	ASP	-1	-0.794	-0.885	6.708	-0.523	-0.523	0.000	0.000	0.000	0.000
6	A	271	PRO	0	-0.030	-0.029	7.687	0.057	0.057	0.000	0.000	0.000	0.000
7	A	272	VAL	0	-0.015	0.011	10.816	0.045	0.045	0.000	0.000	0.000	0.000
8	A	273	THR	0	-0.022	-0.016	12.927	0.034	0.034	0.000	0.000	0.000	0.000
9	A	274	GLY	0	-0.012	0.009	12.717	0.022	0.022	0.000	0.000	0.000	0.000
10	A	275	LEU	0	-0.040	-0.018	12.637	-0.089	-0.089	0.000	0.000	0.000	0.000
11	A	276	TYR	0	0.020	0.010	8.860	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	277	ASN	0	0.015	0.011	4.147	0.432	0.536	-0.001	-0.009	-0.094	0.000
13	A	278	ARG	1	0.942	0.951	8.529	0.320	0.320	0.000	0.000	0.000	0.000
14	A	279	SER	0	-0.031	-0.005	5.619	0.140	0.140	0.000	0.000	0.000	0.000
15	A	280	HIS	0	0.076	0.041	6.491	-0.130	-0.130	0.000	0.000	0.000	0.000
16	A	281	PHE	0	-0.004	-0.010	7.985	0.153	0.153	0.000	0.000	0.000	0.000
17	A	282	LEU	0	-0.021	-0.014	10.849	0.096	0.096	0.000	0.000	0.000	0.000
18	A	283	ASP	-1	-0.866	-0.923	8.080	-0.749	-0.749	0.000	0.000	0.000	0.000
19	A	284	LEU	0	-0.029	-0.019	11.134	0.086	0.086	0.000	0.000	0.000	0.000
20	A	285	MET	0	0.006	0.004	13.803	0.080	0.080	0.000	0.000	0.000	0.000
21	A	286	ASP	-1	-0.923	-0.959	15.096	-0.196	-0.196	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.011	0.006	15.701	0.040	0.040	0.000	0.000	0.000	0.000
23	A	288	ALA	0	-0.009	-0.009	17.401	0.031	0.031	0.000	0.000	0.000	0.000
24	A	289	VAL	0	-0.008	-0.003	19.565	0.031	0.031	0.000	0.000	0.000	0.000
25	A	290	GLN	0	0.033	0.025	20.178	0.034	0.034	0.000	0.000	0.000	0.000
26	A	291	GLN	0	-0.042	-0.030	20.002	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	292	ALA	0	-0.020	0.004	23.713	0.016	0.016	0.000	0.000	0.000	0.000
28	A	293	VAL	0	-0.035	-0.021	24.655	0.014	0.014	0.000	0.000	0.000	0.000
29	A	294	THR	0	-0.028	-0.016	25.449	0.010	0.010	0.000	0.000	0.000	0.000
30	A	295	ALA	0	-0.031	-0.013	26.404	0.008	0.008	0.000	0.000	0.000	0.000
31	A	296	ARG	1	0.824	0.910	28.236	0.104	0.104	0.000	0.000	0.000	0.000
32	A	297	LYS	1	0.926	0.987	26.392	0.183	0.183	0.000	0.000	0.000	0.000
33	A	298	PRO	0	-0.002	0.000	26.359	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	299	SER	0	-0.021	-0.005	22.912	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	300	THR	0	-0.033	-0.023	23.901	0.020	0.020	0.000	0.000	0.000	0.000
36	A	301	LEU	0	-0.007	0.012	18.849	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	302	ALA	0	-0.013	-0.016	21.436	0.027	0.027	0.000	0.000	0.000	0.000
38	A	303	TYR	0	-0.019	-0.024	18.169	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	304	ILE	0	0.007	-0.011	20.770	0.025	0.025	0.000	0.000	0.000	0.000
40	A	305	HIS	0	0.003	-0.002	21.098	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	306	LEU	0	0.016	0.003	21.791	0.006	0.006	0.000	0.000	0.000	0.000
42	A	307	ASN	0	0.002	0.019	23.884	0.005	0.005	0.000	0.000	0.000	0.000
43	A	308	GLY	0	0.047	0.021	27.258	0.000	0.000	0.000	0.000	0.000	0.000
44	A	309	TYR	0	0.004	-0.012	19.516	0.008	0.008	0.000	0.000	0.000	0.000
45	A	310	PRO	0	0.011	0.001	25.038	0.004	0.004	0.000	0.000	0.000	0.000
46	A	311	SER	0	0.000	-0.008	26.461	0.006	0.006	0.000	0.000	0.000	0.000
47	A	312	LEU	0	0.015	0.006	26.089	0.004	0.004	0.000	0.000	0.000	0.000
48	A	313	GLN	0	0.014	-0.016	20.455	0.005	0.005	0.000	0.000	0.000	0.000
49	A	314	ALA	0	-0.042	-0.020	25.188	0.006	0.006	0.000	0.000	0.000	0.000
50	A	315	ASP	-1	-0.866	-0.923	28.512	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	316	HIS	0	-0.031	-0.014	26.691	0.001	0.001	0.000	0.000	0.000	0.000
52	A	317	GLY	0	0.032	0.031	25.284	0.001	0.001	0.000	0.000	0.000	0.000
53	A	318	LEU	0	0.009	-0.008	18.969	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	319	SER	0	0.021	0.015	20.720	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	320	GLY	0	0.056	0.029	22.206	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	321	ILE	0	-0.010	-0.020	18.426	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	322	ASP	-1	-0.927	-0.958	17.032	-0.199	-0.199	0.000	0.000	0.000	0.000
58	A	323	LEU	0	0.033	0.021	19.316	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	324	LEU	0	-0.014	0.007	22.007	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	325	LEU	0	-0.033	-0.020	16.630	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	326	GLY	0	0.034	0.024	18.343	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.020	-0.026	19.255	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	328	LEU	0	0.004	-0.001	21.206	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	329	ALA	0	0.031	0.013	17.618	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	330	GLY	0	0.003	0.002	19.560	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	331	LEU	0	-0.001	-0.004	21.967	0.003	0.003	0.000	0.000	0.000	0.000
67	A	332	MET	0	-0.033	-0.027	20.155	0.004	0.004	0.000	0.000	0.000	0.000
68	A	333	ARG	1	0.939	0.977	20.046	0.274	0.274	0.000	0.000	0.000	0.000
69	A	334	GLU	-1	-0.845	-0.888	21.915	-0.163	-0.163	0.000	0.000	0.000	0.000
70	A	335	GLN	0	-0.064	-0.046	25.367	0.024	0.024	0.000	0.000	0.000	0.000
71	A	336	PHE	0	-0.035	-0.018	21.564	0.018	0.018	0.000	0.000	0.000	0.000
72	A	337	GLY	0	0.053	0.031	23.271	0.010	0.010	0.000	0.000	0.000	0.000
73	A	338	GLU	-1	-0.900	-0.967	21.917	-0.319	-0.319	0.000	0.000	0.000	0.000
74	A	339	GLU	-1	-0.916	-0.922	22.641	-0.203	-0.203	0.000	0.000	0.000	0.000
75	A	340	ALA	0	-0.038	-0.041	20.675	0.014	0.014	0.000	0.000	0.000	0.000
76	A	341	ASP	-1	-0.831	-0.904	15.212	-0.486	-0.486	0.000	0.000	0.000	0.000
77	A	342	LEU	0	0.008	-0.020	15.636	0.042	0.042	0.000	0.000	0.000	0.000
78	A	343	ALA	0	-0.022	-0.014	12.035	-0.090	-0.090	0.000	0.000	0.000	0.000
79	A	344	ARG	1	0.840	0.915	11.349	0.403	0.403	0.000	0.000	0.000	0.000
80	A	345	PHE	0	0.006	-0.021	11.817	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	346	GLY	0	0.017	-0.012	13.665	0.014	0.014	0.000	0.000	0.000	0.000
82	A	347	ASP	-1	-0.854	-0.883	14.790	-0.152	-0.152	0.000	0.000	0.000	0.000
83	A	348	SER	0	0.044	0.028	16.866	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	349	ILE	0	-0.027	0.002	17.322	0.010	0.010	0.000	0.000	0.000	0.000
85	A	350	PHE	0	0.025	0.017	16.374	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	351	ALA	0	-0.031	-0.014	15.863	0.036	0.036	0.000	0.000	0.000	0.000
87	A	352	ALA	0	0.022	0.011	17.098	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	353	LEU	0	-0.021	-0.012	16.740	0.033	0.033	0.000	0.000	0.000	0.000
89	A	354	PHE	0	0.033	0.021	19.565	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	355	LYS	1	0.874	0.922	16.920	0.421	0.421	0.000	0.000	0.000	0.000
91	A	356	GLY	0	-0.058	-0.041	22.432	0.007	0.007	0.000	0.000	0.000	0.000
92	A	357	LYS	1	0.828	0.906	25.954	0.216	0.216	0.000	0.000	0.000	0.000
93	A	358	THR	0	-0.006	-0.021	27.213	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	359	PRO	0	0.035	0.005	28.275	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	360	GLU	-1	-0.844	-0.914	29.629	-0.124	-0.124	0.000	0.000	0.000	0.000
96	A	361	GLN	0	-0.009	0.004	30.700	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	362	ALA	0	0.036	0.029	26.880	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	363	GLN	0	0.006	0.007	28.841	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	364	ALA	0	0.019	0.008	31.090	0.002	0.002	0.000	0.000	0.000	0.000
100	A	365	ALA	0	-0.011	-0.006	27.443	0.002	0.002	0.000	0.000	0.000	0.000
101	A	366	LEU	0	0.000	0.002	25.306	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	367	GLN	0	0.012	-0.012	28.708	0.005	0.005	0.000	0.000	0.000	0.000
103	A	368	ARG	1	0.874	0.946	28.690	0.172	0.172	0.000	0.000	0.000	0.000
104	A	369	LEU	0	0.038	0.018	24.222	0.004	0.004	0.000	0.000	0.000	0.000
105	A	370	LEU	0	-0.034	-0.012	28.593	0.002	0.002	0.000	0.000	0.000	0.000
106	A	371	LYS	1	0.920	0.961	30.114	0.112	0.112	0.000	0.000	0.000	0.000
107	A	372	LYS	1	0.848	0.929	28.694	0.160	0.160	0.000	0.000	0.000	0.000
108	A	373	VAL	0	-0.017	-0.020	25.964	0.002	0.002	0.000	0.000	0.000	0.000
109	A	374	GLU	-1	-0.858	-0.882	29.085	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	375	ASN	0	-0.102	-0.052	32.330	0.012	0.012	0.000	0.000	0.000	0.000
111	A	376	HIS	0	-0.031	-0.003	28.009	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	377	LEU	0	-0.043	-0.015	31.204	0.001	0.001	0.000	0.000	0.000	0.000
113	A	378	PHE	0	-0.006	-0.008	25.219	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	379	GLU	-1	-0.925	-0.955	28.388	-0.094	-0.094	0.000	0.000	0.000	0.000
115	A	380	LEU	0	-0.028	-0.011	25.103	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	381	ASN	0	-0.006	-0.024	25.058	0.007	0.007	0.000	0.000	0.000	0.000
117	A	382	GLY	0	-0.005	0.007	28.689	0.008	0.008	0.000	0.000	0.000	0.000
118	A	383	ARG	1	0.817	0.913	30.559	0.061	0.061	0.000	0.000	0.000	0.000
119	A	384	SER	0	-0.016	-0.014	31.379	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	385	ALA	0	-0.003	-0.002	29.404	0.005	0.005	0.000	0.000	0.000	0.000
121	A	386	GLN	0	-0.023	-0.013	31.175	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	387	ALA	0	0.023	0.013	27.240	0.000	0.000	0.000	0.000	0.000	0.000
123	A	388	THR	0	0.032	0.020	28.814	0.001	0.001	0.000	0.000	0.000	0.000
124	A	389	LEU	0	0.003	-0.004	24.230	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	390	SER	0	-0.007	-0.028	26.434	0.013	0.013	0.000	0.000	0.000	0.000
126	A	391	ILE	0	-0.016	-0.009	25.296	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	392	GLY	0	0.015	0.015	25.456	0.013	0.013	0.000	0.000	0.000	0.000
128	A	393	VAL	0	-0.028	-0.025	25.026	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	394	ALA	0	-0.023	-0.016	24.776	0.015	0.015	0.000	0.000	0.000	0.000
130	A	395	GLY	0	0.012	0.008	25.152	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	396	LEU	0	-0.033	-0.001	21.090	0.003	0.003	0.000	0.000	0.000	0.000
132	A	397	ASP	-1	-0.779	-0.916	25.511	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	398	GLU	-1	-0.719	-0.821	27.875	-0.098	-0.098	0.000	0.000	0.000	0.000
134	A	399	LYS	1	0.782	0.887	30.215	0.104	0.104	0.000	0.000	0.000	0.000
135	A	400	THR	0	-0.107	-0.066	24.087	0.001	0.001	0.000	0.000	0.000	0.000
136	A	401	ALA	0	0.005	0.013	27.385	0.003	0.003	0.000	0.000	0.000	0.000
137	A	402	LYS	1	0.920	0.950	22.530	0.086	0.086	0.000	0.000	0.000	0.000
138	A	403	ALA	0	0.102	0.058	18.637	0.000	0.000	0.000	0.000	0.000	0.000
139	A	404	GLN	0	0.001	-0.017	18.281	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	405	ASP	-1	-0.872	-0.945	20.657	-0.104	-0.104	0.000	0.000	0.000	0.000
141	A	406	VAL	0	0.002	-0.006	21.964	0.007	0.007	0.000	0.000	0.000	0.000
142	A	407	MET	0	0.027	0.028	17.066	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	408	ASN	0	-0.002	-0.001	20.957	0.001	0.001	0.000	0.000	0.000	0.000
144	A	409	ARG	1	0.914	0.959	23.785	0.126	0.126	0.000	0.000	0.000	0.000
145	A	410	ALA	0	0.055	0.026	22.588	0.007	0.007	0.000	0.000	0.000	0.000
146	A	411	HIS	0	0.001	0.004	20.296	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	412	ARG	1	0.973	0.990	23.566	0.094	0.094	0.000	0.000	0.000	0.000
148	A	413	CYS	0	-0.087	-0.031	27.155	0.013	0.013	0.000	0.000	0.000	0.000
149	A	414	ALA	0	0.087	0.050	24.665	0.006	0.006	0.000	0.000	0.000	0.000
150	A	415	ASP	-1	-0.814	-0.896	25.143	-0.118	-0.118	0.000	0.000	0.000	0.000
151	A	416	ASP	-1	-0.854	-0.912	27.728	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	417	ALA	0	-0.023	0.002	29.162	0.007	0.007	0.000	0.000	0.000	0.000
153	A	418	ALA	0	0.068	0.025	27.652	0.005	0.005	0.000	0.000	0.000	0.000
154	A	419	ARG	1	0.826	0.902	29.812	0.082	0.082	0.000	0.000	0.000	0.000
155	A	420	LYS	1	0.787	0.895	32.790	0.090	0.090	0.000	0.000	0.000	0.000
156	A	421	GLY	0	0.022	0.031	32.926	0.004	0.004	0.000	0.000	0.000	0.000
157	A	422	GLY	0	0.015	0.004	33.620	0.001	0.001	0.000	0.000	0.000	0.000
158	A	423	SER	0	-0.034	-0.070	31.695	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	424	GLN	0	-0.045	-0.016	31.049	0.004	0.004	0.000	0.000	0.000	0.000
160	A	425	ILE	0	-0.001	-0.002	29.584	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	426	LYS	1	0.817	0.911	29.873	0.105	0.105	0.000	0.000	0.000	0.000
162	A	427	GLN	0	0.070	0.028	29.575	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:266:VAL)