FMO DATABASE

FMODB ID: 6Y8RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1527020.060264
FMO2-HF: Nuclear repulsion	1465845.413532
FMO2-HF: Total energy	-61174.646732
FMO2-MP2: Total energy	-61354.045441

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.
-2.885	-0.584	0.952	-1.215	-2.038	-0.008

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 : 0.009 / 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	268	SER	0	0.023	0.009	2.581	-3.471	-1.330	0.954	-1.203	-1.893	-0.008
4	A	269	GLN	0	0.006	-0.005	5.031	0.235	0.315	-0.001	-0.006	-0.073	0.000
5	A	270	ASP	-1	-0.809	-0.905	7.082	-0.443	-0.443	0.000	0.000	0.000	0.000
6	A	271	PRO	0	-0.037	-0.019	8.268	0.084	0.084	0.000	0.000	0.000	0.000
7	A	272	VAL	0	-0.011	0.018	11.020	0.059	0.059	0.000	0.000	0.000	0.000
8	A	273	THR	0	-0.039	-0.009	12.885	0.026	0.026	0.000	0.000	0.000	0.000
9	A	274	GLY	0	0.019	0.000	12.824	0.037	0.037	0.000	0.000	0.000	0.000
10	A	275	LEU	0	-0.081	-0.030	12.758	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	276	TYR	0	0.041	0.024	8.873	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	277	ASN	0	0.053	0.030	4.196	0.400	0.480	-0.001	-0.006	-0.072	0.000
13	A	278	ARG	1	0.962	0.967	8.414	0.678	0.678	0.000	0.000	0.000	0.000
14	A	279	SER	0	-0.022	-0.019	6.200	0.063	0.063	0.000	0.000	0.000	0.000
15	A	280	HIS	0	0.067	0.038	7.177	-0.197	-0.197	0.000	0.000	0.000	0.000
16	A	281	PHE	0	0.009	-0.007	8.341	0.202	0.202	0.000	0.000	0.000	0.000
17	A	282	LEU	0	-0.026	-0.032	11.252	0.128	0.128	0.000	0.000	0.000	0.000
18	A	283	ASP	-1	-0.836	-0.889	8.720	-1.114	-1.114	0.000	0.000	0.000	0.000
19	A	284	LEU	0	-0.069	-0.044	11.735	0.134	0.134	0.000	0.000	0.000	0.000
20	A	285	MET	0	-0.057	-0.034	14.243	0.109	0.109	0.000	0.000	0.000	0.000
21	A	286	ASP	-1	-0.874	-0.934	14.778	-0.435	-0.435	0.000	0.000	0.000	0.000
22	A	287	ALA	0	-0.052	-0.026	16.017	0.060	0.060	0.000	0.000	0.000	0.000
23	A	288	ALA	0	-0.025	-0.016	17.697	0.049	0.049	0.000	0.000	0.000	0.000
24	A	289	VAL	0	0.015	0.005	19.942	0.040	0.040	0.000	0.000	0.000	0.000
25	A	290	GLN	0	0.032	0.013	20.428	0.047	0.047	0.000	0.000	0.000	0.000
26	A	291	GLN	0	-0.014	-0.011	20.855	0.010	0.010	0.000	0.000	0.000	0.000
27	A	292	ALA	0	-0.007	0.010	23.926	0.022	0.022	0.000	0.000	0.000	0.000
28	A	293	VAL	0	-0.032	-0.012	25.174	0.018	0.018	0.000	0.000	0.000	0.000
29	A	294	THR	0	-0.082	-0.026	25.508	0.015	0.015	0.000	0.000	0.000	0.000
30	A	295	ALA	0	-0.022	-0.015	27.066	0.013	0.013	0.000	0.000	0.000	0.000
31	A	296	ARG	1	0.836	0.910	28.509	0.138	0.138	0.000	0.000	0.000	0.000
32	A	297	LYS	1	0.887	0.990	26.397	0.195	0.195	0.000	0.000	0.000	0.000
33	A	298	PRO	0	0.011	0.006	26.530	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	299	SER	0	0.004	0.013	23.070	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	300	THR	0	-0.020	-0.009	24.627	0.013	0.013	0.000	0.000	0.000	0.000
36	A	301	LEU	0	-0.013	0.011	19.574	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	302	ALA	0	-0.017	-0.019	22.041	0.027	0.027	0.000	0.000	0.000	0.000
38	A	303	TYR	0	0.003	-0.008	19.547	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	304	ILE	0	0.004	-0.009	20.913	0.030	0.030	0.000	0.000	0.000	0.000
40	A	305	HIS	0	-0.008	-0.011	21.192	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	306	LEU	0	0.009	0.002	22.704	0.010	0.010	0.000	0.000	0.000	0.000
42	A	307	ASN	0	-0.005	-0.002	24.201	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	308	GLY	0	0.028	0.011	27.693	0.004	0.004	0.000	0.000	0.000	0.000
44	A	309	TYR	0	0.068	0.033	20.069	0.008	0.008	0.000	0.000	0.000	0.000
45	A	310	PRO	0	0.005	-0.009	25.453	0.006	0.006	0.000	0.000	0.000	0.000
46	A	311	SER	0	0.040	0.016	26.876	0.006	0.006	0.000	0.000	0.000	0.000
47	A	312	LEU	0	0.000	0.011	26.132	0.007	0.007	0.000	0.000	0.000	0.000
48	A	313	GLN	0	0.020	-0.006	21.023	0.022	0.022	0.000	0.000	0.000	0.000
49	A	314	ALA	0	-0.031	-0.005	25.537	0.008	0.008	0.000	0.000	0.000	0.000
50	A	315	ASP	-1	-0.904	-0.942	28.753	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	316	HIS	0	-0.060	-0.026	26.526	0.011	0.011	0.000	0.000	0.000	0.000
52	A	317	GLY	0	0.019	0.024	25.197	0.007	0.007	0.000	0.000	0.000	0.000
53	A	318	LEU	0	0.006	-0.024	18.988	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	319	SER	0	0.010	0.020	20.849	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	320	GLY	0	0.057	0.021	22.549	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	321	ILE	0	-0.019	-0.007	18.803	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	322	ASP	-1	-0.901	-0.952	17.056	-0.137	-0.137	0.000	0.000	0.000	0.000
58	A	323	LEU	0	0.021	0.013	19.435	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	324	LEU	0	-0.015	0.002	22.095	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	325	LEU	0	-0.009	-0.014	16.986	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	326	GLY	0	0.055	0.034	18.381	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.023	-0.015	19.328	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	328	LEU	0	-0.017	-0.015	21.156	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	329	ALA	0	0.026	0.008	17.713	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	330	GLY	0	-0.053	-0.033	19.690	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.032	0.018	21.749	0.007	0.007	0.000	0.000	0.000	0.000
67	A	332	MET	0	-0.021	-0.005	19.534	0.003	0.003	0.000	0.000	0.000	0.000
68	A	333	ARG	1	0.984	0.993	19.991	0.159	0.159	0.000	0.000	0.000	0.000
69	A	334	GLU	-1	-0.922	-0.952	21.734	-0.115	-0.115	0.000	0.000	0.000	0.000
70	A	335	GLN	0	-0.068	-0.039	25.411	0.009	0.009	0.000	0.000	0.000	0.000
71	A	336	PHE	0	-0.075	-0.057	22.053	0.009	0.009	0.000	0.000	0.000	0.000
72	A	337	GLY	0	0.016	0.016	24.077	0.003	0.003	0.000	0.000	0.000	0.000
73	A	338	GLU	-1	-0.920	-0.966	22.376	-0.206	-0.206	0.000	0.000	0.000	0.000
74	A	339	GLU	-1	-0.973	-0.988	22.775	-0.189	-0.189	0.000	0.000	0.000	0.000
75	A	340	ALA	0	-0.052	-0.039	21.394	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	341	ASP	-1	-0.881	-0.921	15.913	-0.437	-0.437	0.000	0.000	0.000	0.000
77	A	342	LEU	0	-0.011	-0.025	16.420	0.005	0.005	0.000	0.000	0.000	0.000
78	A	343	ALA	0	-0.008	-0.005	12.404	-0.077	-0.077	0.000	0.000	0.000	0.000
79	A	344	ARG	1	0.852	0.931	11.855	0.451	0.451	0.000	0.000	0.000	0.000
80	A	345	PHE	0	-0.033	-0.034	11.949	-0.103	-0.103	0.000	0.000	0.000	0.000
81	A	346	GLY	0	0.020	-0.013	13.619	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	347	ASP	-1	-0.914	-0.938	15.113	-0.270	-0.270	0.000	0.000	0.000	0.000
83	A	348	SER	0	0.035	0.006	16.912	0.012	0.012	0.000	0.000	0.000	0.000
84	A	349	ILE	0	-0.038	-0.008	17.630	0.014	0.014	0.000	0.000	0.000	0.000
85	A	350	PHE	0	0.023	0.013	16.635	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	351	ALA	0	-0.023	-0.009	16.107	0.024	0.024	0.000	0.000	0.000	0.000
87	A	352	ALA	0	0.023	0.011	17.444	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	353	LEU	0	-0.003	0.004	17.807	0.023	0.023	0.000	0.000	0.000	0.000
89	A	354	PHE	0	-0.004	-0.006	20.275	0.002	0.002	0.000	0.000	0.000	0.000
90	A	355	LYS	1	0.975	0.971	17.112	0.440	0.440	0.000	0.000	0.000	0.000
91	A	356	GLY	0	-0.099	-0.063	23.187	0.015	0.015	0.000	0.000	0.000	0.000
92	A	357	LYS	1	0.961	0.984	26.500	0.188	0.188	0.000	0.000	0.000	0.000
93	A	358	THR	0	0.036	0.022	27.746	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	359	PRO	0	0.060	0.015	28.941	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	360	GLU	-1	-0.885	-0.954	30.260	-0.141	-0.141	0.000	0.000	0.000	0.000
96	A	361	GLN	0	-0.024	-0.017	31.380	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	362	ALA	0	0.016	0.022	27.866	0.002	0.002	0.000	0.000	0.000	0.000
98	A	363	GLN	0	0.062	0.044	29.801	0.000	0.000	0.000	0.000	0.000	0.000
99	A	364	ALA	0	0.009	0.003	31.925	0.002	0.002	0.000	0.000	0.000	0.000
100	A	365	ALA	0	0.018	-0.003	28.125	0.006	0.006	0.000	0.000	0.000	0.000
101	A	366	LEU	0	0.014	0.017	25.863	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	367	GLN	0	-0.045	-0.043	28.993	0.004	0.004	0.000	0.000	0.000	0.000
103	A	368	ARG	1	0.891	0.954	30.263	0.135	0.135	0.000	0.000	0.000	0.000
104	A	369	LEU	0	0.044	0.031	24.506	0.006	0.006	0.000	0.000	0.000	0.000
105	A	370	LEU	0	-0.011	-0.005	28.663	0.004	0.004	0.000	0.000	0.000	0.000
106	A	371	LYS	1	0.970	0.978	30.153	0.106	0.106	0.000	0.000	0.000	0.000
107	A	372	LYS	1	0.904	0.979	28.892	0.110	0.110	0.000	0.000	0.000	0.000
108	A	373	VAL	0	-0.003	-0.013	26.221	0.004	0.004	0.000	0.000	0.000	0.000
109	A	374	GLU	-1	-0.903	-0.917	29.358	-0.091	-0.091	0.000	0.000	0.000	0.000
110	A	375	ASN	0	-0.111	-0.061	32.478	0.011	0.011	0.000	0.000	0.000	0.000
111	A	376	HIS	0	-0.032	-0.007	28.541	0.007	0.007	0.000	0.000	0.000	0.000
112	A	377	LEU	0	-0.055	-0.016	31.556	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	378	PHE	0	-0.014	-0.018	25.615	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	379	GLU	-1	-0.913	-0.965	29.170	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	380	LEU	0	-0.070	-0.032	25.355	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	381	ASN	0	0.027	-0.008	25.392	0.008	0.008	0.000	0.000	0.000	0.000
117	A	382	GLY	0	-0.011	0.011	29.043	0.003	0.003	0.000	0.000	0.000	0.000
118	A	383	ARG	1	0.864	0.922	31.299	0.050	0.050	0.000	0.000	0.000	0.000
119	A	384	SER	0	0.035	0.019	31.676	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	385	ALA	0	-0.038	-0.018	29.640	0.001	0.001	0.000	0.000	0.000	0.000
121	A	386	GLN	0	0.041	0.034	31.495	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	387	ALA	0	0.021	0.003	27.793	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	388	THR	0	0.051	0.050	29.607	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	389	LEU	0	0.031	0.003	24.587	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	390	SER	0	-0.012	-0.024	26.553	0.015	0.015	0.000	0.000	0.000	0.000
126	A	391	ILE	0	-0.020	-0.017	25.374	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	392	GLY	0	-0.004	0.006	25.527	0.016	0.016	0.000	0.000	0.000	0.000
128	A	393	VAL	0	-0.014	-0.007	25.264	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	394	ALA	0	-0.019	-0.021	25.373	0.014	0.014	0.000	0.000	0.000	0.000
130	A	395	GLY	0	0.001	0.004	25.724	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	396	LEU	0	-0.020	0.004	21.333	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	397	ASP	-1	-0.857	-0.929	26.041	-0.162	-0.162	0.000	0.000	0.000	0.000
133	A	398	GLU	-1	-0.760	-0.887	28.036	-0.147	-0.147	0.000	0.000	0.000	0.000
134	A	399	LYS	1	0.870	0.935	30.220	0.130	0.130	0.000	0.000	0.000	0.000
135	A	400	THR	0	-0.059	-0.021	24.819	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	401	ALA	0	0.010	0.009	27.821	0.003	0.003	0.000	0.000	0.000	0.000
137	A	402	LYS	1	0.963	0.961	23.552	0.218	0.218	0.000	0.000	0.000	0.000
138	A	403	ALA	0	0.100	0.058	19.432	0.008	0.008	0.000	0.000	0.000	0.000
139	A	404	GLN	0	0.002	-0.008	18.901	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	405	ASP	-1	-0.898	-0.961	21.222	-0.207	-0.207	0.000	0.000	0.000	0.000
141	A	406	VAL	0	-0.020	-0.010	22.302	0.013	0.013	0.000	0.000	0.000	0.000
142	A	407	MET	0	0.032	0.022	17.696	0.004	0.004	0.000	0.000	0.000	0.000
143	A	408	ASN	0	0.020	0.013	21.568	0.002	0.002	0.000	0.000	0.000	0.000
144	A	409	ARG	1	0.918	0.964	24.141	0.201	0.201	0.000	0.000	0.000	0.000
145	A	410	ALA	0	0.054	0.027	23.219	0.015	0.015	0.000	0.000	0.000	0.000
146	A	411	HIS	0	0.021	0.020	22.100	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	412	ARG	1	0.958	0.969	24.030	0.184	0.184	0.000	0.000	0.000	0.000
148	A	413	CYS	0	-0.087	-0.035	27.591	0.018	0.018	0.000	0.000	0.000	0.000
149	A	414	ALA	0	0.092	0.053	24.883	0.013	0.013	0.000	0.000	0.000	0.000
150	A	415	ASP	-1	-0.841	-0.910	25.367	-0.195	-0.195	0.000	0.000	0.000	0.000
151	A	416	ASP	-1	-0.974	-0.997	27.847	-0.112	-0.112	0.000	0.000	0.000	0.000
152	A	417	ALA	0	-0.041	-0.023	29.058	0.011	0.011	0.000	0.000	0.000	0.000
153	A	418	ALA	0	0.072	0.021	27.862	0.009	0.009	0.000	0.000	0.000	0.000
154	A	419	ARG	1	0.830	0.940	29.998	0.135	0.135	0.000	0.000	0.000	0.000
155	A	420	LYS	1	0.811	0.908	32.767	0.125	0.125	0.000	0.000	0.000	0.000
156	A	421	GLY	0	0.031	0.038	33.373	0.007	0.007	0.000	0.000	0.000	0.000
157	A	422	GLY	0	0.007	-0.001	33.154	0.004	0.004	0.000	0.000	0.000	0.000
158	A	423	SER	0	-0.026	-0.049	31.427	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	424	GLN	0	-0.033	-0.007	30.943	0.004	0.004	0.000	0.000	0.000	0.000
160	A	425	ILE	0	-0.001	0.015	29.815	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	426	LYS	1	0.898	0.960	30.245	0.149	0.149	0.000	0.000	0.000	0.000
162	A	427	GLN	0	0.005	-0.008	30.232	-0.009	-0.009	0.000	0.000	0.000	0.000

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