FMO DATABASE

FMODB ID: ZV1GN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1527775.929546
FMO2-HF: Nuclear repulsion	1466600.152193
FMO2-HF: Total energy	-61175.777353
FMO2-MP2: Total energy	-61355.134036

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.
-3.181	0.305	0.194	-1.729	-1.95	0.001

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 : 0.034 / 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	A	268	SER	0	0.023	-0.002	2.953	-3.576	-0.245	0.196	-1.720	-1.807	0.001
4	A	269	GLN	0	0.007	0.003	5.324	0.258	0.336	-0.001	-0.005	-0.072	0.000
5	A	270	ASP	-1	-0.796	-0.895	7.160	-0.451	-0.451	0.000	0.000	0.000	0.000
6	A	271	PRO	0	-0.041	-0.021	8.131	0.051	0.051	0.000	0.000	0.000	0.000
7	A	272	VAL	0	-0.020	0.012	10.956	0.059	0.059	0.000	0.000	0.000	0.000
8	A	273	THR	0	-0.030	-0.022	13.371	0.024	0.024	0.000	0.000	0.000	0.000
9	A	274	GLY	0	0.006	0.008	12.969	0.031	0.031	0.000	0.000	0.000	0.000
10	A	275	LEU	0	-0.062	-0.021	13.035	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	276	TYR	0	0.041	0.026	9.123	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	277	ASN	0	0.032	0.014	4.461	0.357	0.434	-0.001	-0.004	-0.071	0.000
13	A	278	ARG	1	0.945	0.956	8.797	0.398	0.398	0.000	0.000	0.000	0.000
14	A	279	SER	0	-0.008	-0.009	5.772	0.121	0.121	0.000	0.000	0.000	0.000
15	A	280	HIS	0	0.075	0.039	6.894	-0.169	-0.169	0.000	0.000	0.000	0.000
16	A	281	PHE	0	-0.002	-0.010	8.180	0.161	0.161	0.000	0.000	0.000	0.000
17	A	282	LEU	0	-0.016	-0.024	11.053	0.099	0.099	0.000	0.000	0.000	0.000
18	A	283	ASP	-1	-0.859	-0.901	8.535	-0.826	-0.826	0.000	0.000	0.000	0.000
19	A	284	LEU	0	-0.056	-0.033	11.616	0.100	0.100	0.000	0.000	0.000	0.000
20	A	285	MET	0	-0.034	-0.024	14.245	0.087	0.087	0.000	0.000	0.000	0.000
21	A	286	ASP	-1	-0.883	-0.943	14.878	-0.242	-0.242	0.000	0.000	0.000	0.000
22	A	287	ALA	0	-0.033	-0.016	16.093	0.046	0.046	0.000	0.000	0.000	0.000
23	A	288	ALA	0	-0.021	-0.016	17.812	0.034	0.034	0.000	0.000	0.000	0.000
24	A	289	VAL	0	0.006	0.002	19.874	0.033	0.033	0.000	0.000	0.000	0.000
25	A	290	GLN	0	0.018	0.011	20.524	0.038	0.038	0.000	0.000	0.000	0.000
26	A	291	GLN	0	-0.006	-0.003	20.541	0.001	0.001	0.000	0.000	0.000	0.000
27	A	292	ALA	0	-0.009	0.008	24.054	0.017	0.017	0.000	0.000	0.000	0.000
28	A	293	VAL	0	-0.040	-0.016	25.215	0.015	0.015	0.000	0.000	0.000	0.000
29	A	294	THR	0	-0.058	-0.020	25.689	0.011	0.011	0.000	0.000	0.000	0.000
30	A	295	ALA	0	-0.028	-0.015	27.186	0.009	0.009	0.000	0.000	0.000	0.000
31	A	296	ARG	1	0.824	0.913	28.616	0.117	0.117	0.000	0.000	0.000	0.000
32	A	297	LYS	1	0.916	0.976	26.474	0.199	0.199	0.000	0.000	0.000	0.000
33	A	298	PRO	0	0.011	0.005	26.558	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	299	SER	0	-0.008	0.004	23.013	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	300	THR	0	-0.018	-0.011	24.488	0.019	0.019	0.000	0.000	0.000	0.000
36	A	301	LEU	0	-0.005	0.010	19.373	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	302	ALA	0	-0.022	-0.022	21.913	0.026	0.026	0.000	0.000	0.000	0.000
38	A	303	TYR	0	-0.020	-0.029	19.124	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	304	ILE	0	0.009	-0.005	21.261	0.025	0.025	0.000	0.000	0.000	0.000
40	A	305	HIS	0	0.000	-0.004	21.457	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	306	LEU	0	0.015	0.007	22.533	0.004	0.004	0.000	0.000	0.000	0.000
42	A	307	ASN	0	-0.009	0.005	24.354	0.004	0.004	0.000	0.000	0.000	0.000
43	A	308	GLY	0	0.034	0.015	27.821	0.001	0.001	0.000	0.000	0.000	0.000
44	A	309	TYR	0	0.018	-0.003	19.710	0.006	0.006	0.000	0.000	0.000	0.000
45	A	310	PRO	0	0.010	-0.004	25.454	0.004	0.004	0.000	0.000	0.000	0.000
46	A	311	SER	0	0.012	0.001	26.802	0.007	0.007	0.000	0.000	0.000	0.000
47	A	312	LEU	0	-0.003	0.003	26.188	0.005	0.005	0.000	0.000	0.000	0.000
48	A	313	GLN	0	0.024	-0.008	20.678	0.009	0.009	0.000	0.000	0.000	0.000
49	A	314	ALA	0	-0.039	-0.009	25.389	0.007	0.007	0.000	0.000	0.000	0.000
50	A	315	ASP	-1	-0.865	-0.923	28.602	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	316	HIS	0	-0.039	-0.013	26.562	0.005	0.005	0.000	0.000	0.000	0.000
52	A	317	GLY	0	0.019	0.030	25.168	0.002	0.002	0.000	0.000	0.000	0.000
53	A	318	LEU	0	0.014	-0.019	19.167	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	319	SER	0	0.005	0.013	20.835	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	320	GLY	0	0.054	0.023	22.628	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	321	ILE	0	0.008	-0.008	18.661	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	322	ASP	-1	-0.925	-0.951	17.141	-0.200	-0.200	0.000	0.000	0.000	0.000
58	A	323	LEU	0	0.036	0.018	19.377	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	324	LEU	0	-0.015	0.002	22.022	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	325	LEU	0	-0.013	-0.015	17.053	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	326	GLY	0	0.036	0.028	18.470	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.021	-0.016	19.397	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	328	LEU	0	-0.007	-0.013	21.444	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	329	ALA	0	0.032	0.013	17.988	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	330	GLY	0	-0.024	-0.011	19.930	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.008	0.001	21.990	0.007	0.007	0.000	0.000	0.000	0.000
67	A	332	MET	0	-0.016	-0.006	20.054	0.009	0.009	0.000	0.000	0.000	0.000
68	A	333	ARG	1	0.978	0.989	20.298	0.280	0.280	0.000	0.000	0.000	0.000
69	A	334	GLU	-1	-0.867	-0.897	22.113	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	335	GLN	0	-0.058	-0.043	25.774	0.018	0.018	0.000	0.000	0.000	0.000
71	A	336	PHE	0	-0.041	-0.037	22.162	0.017	0.017	0.000	0.000	0.000	0.000
72	A	337	GLY	0	0.022	0.019	24.322	0.005	0.005	0.000	0.000	0.000	0.000
73	A	338	GLU	-1	-0.926	-0.969	22.461	-0.328	-0.328	0.000	0.000	0.000	0.000
74	A	339	GLU	-1	-0.903	-0.932	22.723	-0.216	-0.216	0.000	0.000	0.000	0.000
75	A	340	ALA	0	-0.050	-0.035	21.249	0.006	0.006	0.000	0.000	0.000	0.000
76	A	341	ASP	-1	-0.851	-0.911	15.752	-0.497	-0.497	0.000	0.000	0.000	0.000
77	A	342	LEU	0	-0.011	-0.028	16.450	0.026	0.026	0.000	0.000	0.000	0.000
78	A	343	ALA	0	-0.004	-0.007	12.706	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	344	ARG	1	0.852	0.932	11.930	0.422	0.422	0.000	0.000	0.000	0.000
80	A	345	PHE	0	-0.009	-0.023	12.214	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	346	GLY	0	0.021	-0.008	13.825	0.004	0.004	0.000	0.000	0.000	0.000
82	A	347	ASP	-1	-0.854	-0.903	15.233	-0.178	-0.178	0.000	0.000	0.000	0.000
83	A	348	SER	0	0.025	0.007	16.911	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	349	ILE	0	-0.041	-0.006	17.808	0.010	0.010	0.000	0.000	0.000	0.000
85	A	350	PHE	0	0.023	0.015	16.864	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	351	ALA	0	-0.022	-0.007	16.245	0.032	0.032	0.000	0.000	0.000	0.000
87	A	352	ALA	0	0.019	0.009	17.645	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	353	LEU	0	-0.010	0.007	17.359	0.035	0.035	0.000	0.000	0.000	0.000
89	A	354	PHE	0	0.022	-0.001	20.089	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	355	LYS	1	0.925	0.956	17.055	0.450	0.450	0.000	0.000	0.000	0.000
91	A	356	GLY	0	-0.079	-0.046	23.152	0.007	0.007	0.000	0.000	0.000	0.000
92	A	357	LYS	1	0.845	0.925	26.436	0.220	0.220	0.000	0.000	0.000	0.000
93	A	358	THR	0	-0.011	-0.024	27.638	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	359	PRO	0	0.064	0.016	28.563	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	360	GLU	-1	-0.868	-0.925	30.060	-0.131	-0.131	0.000	0.000	0.000	0.000
96	A	361	GLN	0	-0.015	-0.005	31.225	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	362	ALA	0	0.024	0.027	27.691	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	363	GLN	0	0.040	0.024	29.768	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	364	ALA	0	0.017	0.012	31.901	0.001	0.001	0.000	0.000	0.000	0.000
100	A	365	ALA	0	0.022	0.000	28.198	0.003	0.003	0.000	0.000	0.000	0.000
101	A	366	LEU	0	0.013	0.011	25.804	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	367	GLN	0	-0.011	-0.021	29.235	0.005	0.005	0.000	0.000	0.000	0.000
103	A	368	ARG	1	0.884	0.944	29.498	0.172	0.172	0.000	0.000	0.000	0.000
104	A	369	LEU	0	0.042	0.026	24.724	0.004	0.004	0.000	0.000	0.000	0.000
105	A	370	LEU	0	-0.034	-0.008	29.022	0.003	0.003	0.000	0.000	0.000	0.000
106	A	371	LYS	1	0.934	0.966	30.477	0.117	0.117	0.000	0.000	0.000	0.000
107	A	372	LYS	1	0.855	0.937	29.093	0.162	0.162	0.000	0.000	0.000	0.000
108	A	373	VAL	0	-0.019	-0.024	26.453	0.002	0.002	0.000	0.000	0.000	0.000
109	A	374	GLU	-1	-0.866	-0.880	29.589	-0.098	-0.098	0.000	0.000	0.000	0.000
110	A	375	ASN	0	-0.114	-0.060	32.690	0.013	0.013	0.000	0.000	0.000	0.000
111	A	376	HIS	0	-0.030	-0.002	28.304	0.000	0.000	0.000	0.000	0.000	0.000
112	A	377	LEU	0	-0.060	-0.020	31.680	0.001	0.001	0.000	0.000	0.000	0.000
113	A	378	PHE	0	-0.014	-0.017	25.616	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	379	GLU	-1	-0.925	-0.955	28.906	-0.096	-0.096	0.000	0.000	0.000	0.000
115	A	380	LEU	0	-0.053	-0.034	25.309	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	381	ASN	0	0.025	-0.006	25.343	0.007	0.007	0.000	0.000	0.000	0.000
117	A	382	GLY	0	-0.006	0.015	29.079	0.007	0.007	0.000	0.000	0.000	0.000
118	A	383	ARG	1	0.806	0.885	30.932	0.061	0.061	0.000	0.000	0.000	0.000
119	A	384	SER	0	0.018	0.014	31.590	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	385	ALA	0	-0.017	-0.006	29.614	0.005	0.005	0.000	0.000	0.000	0.000
121	A	386	GLN	0	-0.003	-0.006	31.535	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	387	ALA	0	0.025	0.011	27.840	0.000	0.000	0.000	0.000	0.000	0.000
123	A	388	THR	0	0.050	0.041	29.787	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	389	LEU	0	0.008	0.002	24.641	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	390	SER	0	0.006	-0.026	26.808	0.013	0.013	0.000	0.000	0.000	0.000
126	A	391	ILE	0	-0.035	-0.029	25.461	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	392	GLY	0	0.001	0.011	25.797	0.015	0.015	0.000	0.000	0.000	0.000
128	A	393	VAL	0	-0.012	-0.009	25.308	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	394	ALA	0	-0.012	-0.014	25.121	0.015	0.015	0.000	0.000	0.000	0.000
130	A	395	GLY	0	0.003	0.003	25.506	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	396	LEU	0	-0.029	-0.001	21.267	0.003	0.003	0.000	0.000	0.000	0.000
132	A	397	ASP	-1	-0.782	-0.921	25.942	-0.126	-0.126	0.000	0.000	0.000	0.000
133	A	398	GLU	-1	-0.705	-0.814	28.013	-0.112	-0.112	0.000	0.000	0.000	0.000
134	A	399	LYS	1	0.757	0.873	30.234	0.114	0.114	0.000	0.000	0.000	0.000
135	A	400	THR	0	-0.076	-0.053	24.739	0.001	0.001	0.000	0.000	0.000	0.000
136	A	401	ALA	0	-0.003	0.003	27.694	0.004	0.004	0.000	0.000	0.000	0.000
137	A	402	LYS	1	0.962	0.966	23.358	0.104	0.104	0.000	0.000	0.000	0.000
138	A	403	ALA	0	0.093	0.058	19.304	0.002	0.002	0.000	0.000	0.000	0.000
139	A	404	GLN	0	0.007	-0.012	18.738	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	405	ASP	-1	-0.895	-0.963	21.215	-0.120	-0.120	0.000	0.000	0.000	0.000
141	A	406	VAL	0	-0.027	-0.014	22.194	0.007	0.007	0.000	0.000	0.000	0.000
142	A	407	MET	0	0.040	0.027	17.436	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	408	ASN	0	0.009	0.008	21.294	0.001	0.001	0.000	0.000	0.000	0.000
144	A	409	ARG	1	0.924	0.968	24.030	0.138	0.138	0.000	0.000	0.000	0.000
145	A	410	ALA	0	0.056	0.029	23.022	0.009	0.009	0.000	0.000	0.000	0.000
146	A	411	HIS	0	0.001	0.004	20.980	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	412	ARG	1	0.964	0.974	24.067	0.108	0.108	0.000	0.000	0.000	0.000
148	A	413	CYS	0	-0.085	-0.033	27.631	0.013	0.013	0.000	0.000	0.000	0.000
149	A	414	ALA	0	0.099	0.053	25.192	0.008	0.008	0.000	0.000	0.000	0.000
150	A	415	ASP	-1	-0.830	-0.903	25.474	-0.133	-0.133	0.000	0.000	0.000	0.000
151	A	416	ASP	-1	-0.872	-0.922	28.087	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	417	ALA	0	-0.023	-0.007	29.401	0.007	0.007	0.000	0.000	0.000	0.000
153	A	418	ALA	0	0.070	0.025	28.048	0.005	0.005	0.000	0.000	0.000	0.000
154	A	419	ARG	1	0.814	0.920	30.201	0.092	0.092	0.000	0.000	0.000	0.000
155	A	420	LYS	1	0.789	0.888	32.947	0.098	0.098	0.000	0.000	0.000	0.000
156	A	421	GLY	0	0.024	0.033	33.564	0.005	0.005	0.000	0.000	0.000	0.000
157	A	422	GLY	0	0.016	0.004	33.332	0.002	0.002	0.000	0.000	0.000	0.000
158	A	423	SER	0	-0.043	-0.073	31.672	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	424	GLN	0	-0.030	-0.006	31.217	0.005	0.005	0.000	0.000	0.000	0.000
160	A	425	ILE	0	-0.011	0.008	29.900	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	426	LYS	1	0.840	0.922	30.463	0.112	0.112	0.000	0.000	0.000	0.000
162	A	427	GLN	0	0.026	0.005	30.271	-0.007	-0.007	0.000	0.000	0.000	0.000

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