FMO DATABASE

FMODB ID: 1N8VZ

Calculation Name: 3GUV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GUV

Chain ID: A

ChEMBL ID:

UniProt ID:

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1372039.47716
FMO2-HF: Nuclear repulsion	1311538.521029
FMO2-HF: Total energy	-60500.956131
FMO2-MP2: Total energy	-60673.986155

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:5:LYS)

Summations of interaction energy for fragment #1(A:5:LYS)

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.
-156.97	-142.834	2.906	-7.981	-9.06	-0.078

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.915 / q_NPA : 0.953

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	7	LYS	1	0.960	1.002	3.531	32.873	34.893	0.020	-0.793	-1.247	0.002
4	A	8	VAL	0	-0.017	-0.006	5.627	3.686	3.686	0.000	0.000	0.000	0.000
5	A	9	TYR	0	-0.010	-0.040	8.680	-0.462	-0.462	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.022	-0.021	11.476	0.081	0.081	0.000	0.000	0.000	0.000
7	A	11	TYR	0	-0.032	-0.085	14.114	1.018	1.018	0.000	0.000	0.000	0.000
8	A	12	THR	0	-0.027	-0.027	17.781	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.782	0.888	20.646	11.621	11.621	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.022	0.032	24.470	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	15	SER	0	-0.087	-0.061	27.886	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.045	-0.024	30.460	0.253	0.253	0.000	0.000	0.000	0.000
13	A	17	SER	0	0.095	0.024	32.743	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.002	-0.009	28.432	-0.104	-0.104	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.014	-0.013	31.481	-0.118	-0.118	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.020	0.010	34.339	0.069	0.069	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.753	-0.891	29.511	-10.452	-10.452	0.000	0.000	0.000	0.000
18	A	22	GLY	0	-0.001	-0.010	28.417	-0.388	-0.388	0.000	0.000	0.000	0.000
19	A	23	TYR	0	0.013	0.024	27.431	-0.437	-0.437	0.000	0.000	0.000	0.000
20	A	24	SER	0	-0.021	0.003	26.637	-0.349	-0.349	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.012	-0.006	23.062	-0.498	-0.498	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.873	-0.948	21.821	-13.590	-13.590	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.001	0.009	20.808	-0.804	-0.804	0.000	0.000	0.000	0.000
24	A	28	GLN	0	-0.036	-0.017	20.549	-0.879	-0.879	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.904	0.922	17.723	14.047	14.047	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.023	-0.014	16.163	-1.398	-1.398	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.943	0.984	15.484	14.187	14.187	0.000	0.000	0.000	0.000
28	A	32	MET	0	-0.034	-0.009	14.421	-0.689	-0.689	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.922	0.964	11.723	19.540	19.540	0.000	0.000	0.000	0.000
30	A	34	ALA	0	-0.008	0.006	10.680	-2.640	-2.640	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.005	0.000	10.895	-2.003	-2.003	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.033	0.001	8.045	-1.296	-1.296	0.000	0.000	0.000	0.000
33	A	37	ILE	0	0.003	0.004	6.513	-4.299	-4.299	0.000	0.000	0.000	0.000
34	A	38	TYR	0	-0.043	-0.029	6.625	-3.202	-3.202	0.000	0.000	0.000	0.000
35	A	39	ASN	0	-0.088	-0.038	7.858	1.725	1.725	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.904	-0.940	2.561	-100.799	-93.865	0.915	-4.248	-3.600	-0.050
37	A	41	TYR	0	-0.042	-0.026	2.739	-11.892	-8.200	0.764	-2.106	-2.350	-0.026
38	A	42	GLU	-1	-0.941	-0.980	2.282	-53.266	-51.847	1.206	-0.813	-1.812	-0.004
39	A	43	ILE	0	-0.046	-0.024	4.275	5.378	5.449	0.001	-0.021	-0.051	0.000
40	A	44	VAL	0	0.021	0.006	6.629	-0.629	-0.629	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.010	0.001	9.295	2.001	2.001	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.926	-0.959	12.836	-21.713	-21.713	0.000	0.000	0.000	0.000
43	A	47	TYR	0	-0.082	-0.074	15.102	0.736	0.736	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.795	-0.896	18.733	-14.209	-14.209	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.783	-0.823	21.876	-11.643	-11.643	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.002	-0.027	25.439	0.183	0.183	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.032	0.015	26.943	0.198	0.198	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.936	0.962	25.931	12.086	12.086	0.000	0.000	0.000	0.000
49	A	53	SER	0	-0.019	0.005	31.722	0.303	0.303	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.062	0.022	34.305	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.889	0.958	32.925	9.433	9.433	0.000	0.000	0.000	0.000
52	A	56	SER	0	-0.014	-0.005	36.599	-0.226	-0.226	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.017	0.006	33.419	-0.134	-0.134	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.771	-0.883	28.715	-10.205	-10.205	0.000	0.000	0.000	0.000
55	A	59	GLY	0	-0.113	-0.049	30.829	0.086	0.086	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.911	0.935	24.981	11.099	11.099	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.038	0.034	26.315	-0.155	-0.155	0.000	0.000	0.000	0.000
58	A	62	GLN	0	0.036	0.034	21.993	-0.559	-0.559	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.028	0.021	21.757	-0.518	-0.518	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.001	-0.011	22.223	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.888	0.938	20.510	13.662	13.662	0.000	0.000	0.000	0.000
62	A	66	MET	0	-0.013	0.003	16.823	-0.490	-0.490	0.000	0.000	0.000	0.000
63	A	67	MET	0	0.010	-0.004	18.620	-0.596	-0.596	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.903	-0.953	20.777	-11.419	-11.419	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.857	-0.898	16.755	-14.726	-14.726	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.026	-0.010	15.585	-0.534	-0.534	0.000	0.000	0.000	0.000
67	A	71	LYS	1	0.877	0.946	17.305	11.263	11.263	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.057	-0.019	18.318	0.012	0.012	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.017	0.016	15.117	0.067	0.067	0.000	0.000	0.000	0.000
70	A	74	LYS	1	0.883	0.944	13.802	15.521	15.521	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.837	-0.880	10.578	-19.988	-19.988	0.000	0.000	0.000	0.000
72	A	76	GLY	0	-0.021	-0.007	9.457	-1.931	-1.931	0.000	0.000	0.000	0.000
73	A	77	VAL	0	-0.055	-0.026	8.554	-1.948	-1.948	0.000	0.000	0.000	0.000
74	A	78	SER	0	0.024	0.006	8.080	1.009	1.009	0.000	0.000	0.000	0.000
75	A	79	PHE	0	-0.032	-0.022	8.642	1.292	1.292	0.000	0.000	0.000	0.000
76	A	80	VAL	0	0.038	0.023	11.395	-0.722	-0.722	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.022	-0.007	10.026	0.540	0.540	0.000	0.000	0.000	0.000
78	A	82	VAL	0	0.025	0.005	14.012	0.493	0.493	0.000	0.000	0.000	0.000
79	A	83	PHE	0	0.013	0.002	17.402	-0.406	-0.406	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.969	0.998	19.587	11.747	11.747	0.000	0.000	0.000	0.000
81	A	85	LEU	0	0.131	0.063	21.974	0.069	0.069	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.024	-0.006	23.739	0.143	0.143	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.802	0.893	22.999	11.708	11.708	0.000	0.000	0.000	0.000
84	A	88	PHE	0	0.071	0.032	20.301	-0.503	-0.503	0.000	0.000	0.000	0.000
85	A	89	ALA	0	0.057	0.060	23.429	0.181	0.181	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.829	0.898	26.550	10.409	10.409	0.000	0.000	0.000	0.000
87	A	91	ASN	0	0.016	0.025	29.932	0.169	0.169	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.045	0.013	29.506	-0.387	-0.387	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.010	-0.003	29.430	-0.266	-0.266	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.893	-0.962	28.250	-10.247	-10.247	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.058	-0.021	24.054	-0.421	-0.421	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.023	-0.001	24.837	-0.407	-0.407	0.000	0.000	0.000	0.000
93	A	97	SER	0	0.013	0.009	25.999	-0.249	-0.249	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.033	-0.023	21.856	-0.214	-0.214	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.012	-0.016	19.564	-0.415	-0.415	0.000	0.000	0.000	0.000
96	A	100	GLN	0	0.012	-0.005	21.507	-0.183	-0.183	0.000	0.000	0.000	0.000
97	A	101	ILE	0	0.025	0.021	22.474	-0.117	-0.117	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.039	-0.018	16.460	-0.088	-0.088	0.000	0.000	0.000	0.000
99	A	103	GLN	0	-0.030	-0.022	18.087	0.060	0.060	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.968	-0.966	19.084	-11.374	-11.374	0.000	0.000	0.000	0.000
101	A	105	TYR	0	-0.064	-0.030	18.233	0.241	0.241	0.000	0.000	0.000	0.000
102	A	106	GLY	0	-0.001	0.006	15.295	-0.677	-0.677	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.057	-0.018	13.598	-1.076	-1.076	0.000	0.000	0.000	0.000
104	A	108	ASN	0	0.043	0.026	13.742	1.849	1.849	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.007	-0.014	14.416	-0.705	-0.705	0.000	0.000	0.000	0.000
106	A	110	ILE	0	-0.001	0.012	11.001	0.197	0.197	0.000	0.000	0.000	0.000
107	A	111	CYS	0	-0.083	-0.026	15.195	0.114	0.114	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.023	-0.006	14.457	0.128	0.128	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-1.015	-1.023	17.079	-12.677	-12.677	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.836	-0.941	20.716	-12.602	-12.602	0.000	0.000	0.000	0.000
111	A	115	GLY	0	-0.011	0.009	18.428	0.354	0.354	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.031	-0.007	19.239	0.089	0.089	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.772	-0.895	13.722	-19.766	-19.766	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.001	-0.028	16.714	0.316	0.316	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.084	-0.044	13.637	0.339	0.339	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.886	0.948	12.788	19.600	19.600	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.810	-0.903	17.273	-11.520	-11.520	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.006	0.004	20.628	0.105	0.105	0.000	0.000	0.000	0.000
119	A	123	GLY	0	-0.022	-0.006	22.819	0.504	0.504	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.928	0.961	23.616	9.709	9.709	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.022	0.014	24.643	0.415	0.415	0.000	0.000	0.000	0.000
122	A	126	MET	0	0.016	0.007	21.333	0.212	0.212	0.000	0.000	0.000	0.000
123	A	127	ILE	0	0.043	0.017	23.930	0.332	0.332	0.000	0.000	0.000	0.000
124	A	128	SER	0	-0.051	-0.030	26.512	0.457	0.457	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.027	0.024	28.699	0.340	0.340	0.000	0.000	0.000	0.000
126	A	130	LEU	0	0.021	0.008	24.939	0.280	0.280	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.014	-0.001	29.498	0.309	0.309	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.008	0.004	31.806	0.262	0.262	0.000	0.000	0.000	0.000
129	A	133	VAL	0	-0.017	-0.017	32.260	0.244	0.244	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.006	-0.003	32.271	0.170	0.170	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.817	-0.904	34.248	-7.509	-7.509	0.000	0.000	0.000	0.000
132	A	136	ILE	0	0.004	0.008	36.722	0.212	0.212	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.802	-0.901	33.881	-8.765	-8.765	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.850	0.905	34.372	8.394	8.394	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.944	-0.965	39.798	-6.689	-6.689	0.000	0.000	0.000	0.000
136	A	140	ASN	0	0.009	-0.005	40.623	0.297	0.297	0.000	0.000	0.000	0.000
137	A	141	ILE	0	-0.010	0.012	40.382	0.144	0.144	0.000	0.000	0.000	0.000
138	A	142	ARG	1	0.911	0.950	41.655	7.201	7.201	0.000	0.000	0.000	0.000
139	A	143	ILE	0	0.041	0.035	46.049	0.168	0.168	0.000	0.000	0.000	0.000
140	A	144	GLN	0	-0.005	-0.003	43.367	0.119	0.119	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.040	-0.021	46.574	0.102	0.102	0.000	0.000	0.000	0.000
142	A	146	MET	0	-0.007	-0.003	49.120	0.156	0.156	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.907	-0.962	51.415	-5.597	-5.597	0.000	0.000	0.000	0.000
144	A	148	GLY	0	-0.016	-0.008	51.760	0.111	0.111	0.000	0.000	0.000	0.000
145	A	149	CYS	0	-0.083	-0.052	52.652	0.090	0.090	0.000	0.000	0.000	0.000
146	A	150	ILE	0	0.026	0.022	55.238	0.127	0.127	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.025	-0.004	56.314	0.214	0.214	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.857	0.904	55.941	5.563	5.563	0.000	0.000	0.000	0.000
149	A	153	ALA	0	-0.025	-0.003	58.476	0.080	0.080	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.861	0.926	61.033	5.154	5.154	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.875	-0.902	58.726	-5.278	-5.278	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)