FMO DATABASE

FMODB ID: VQR71

Calculation Name: 2FUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FUJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PBH4

Base Structure: X-ray

Registration Date: 2023-09-21

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-938501.128326
FMO2-HF: Nuclear repulsion	891947.421104
FMO2-HF: Total energy	-46553.707222
FMO2-MP2: Total energy	-46689.623613

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.
-42.961	-37.091	5.945	-4.386	-7.43	-0.043

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 : 0.971 / q_NPA : 0.972

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

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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	LEU	0	-0.047	-0.004	3.810	2.012	3.694	-0.013	-0.797	-0.872	0.000
4	A	8	ALA	0	0.024	0.000	6.295	4.118	4.118	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.738	0.837	8.645	24.438	24.438	0.000	0.000	0.000	0.000
6	A	10	VAL	0	0.001	-0.001	10.942	1.658	1.658	0.000	0.000	0.000	0.000
7	A	11	PRO	0	0.023	0.039	14.453	-0.396	-0.396	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.042	-0.028	16.788	0.560	0.560	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.017	-0.018	19.570	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.045	-0.012	21.585	0.010	0.010	0.000	0.000	0.000	0.000
11	A	15	ARG	1	0.924	0.943	23.797	12.381	12.381	0.000	0.000	0.000	0.000
12	A	16	TRP	0	0.054	0.032	27.274	-0.167	-0.167	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.919	0.944	29.917	10.191	10.191	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.760	-0.845	24.424	-12.684	-12.684	0.000	0.000	0.000	0.000
15	A	19	MET	0	-0.007	0.031	26.291	-0.411	-0.411	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.799	-0.886	27.821	-10.896	-10.896	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.001	-0.016	30.092	0.059	0.059	0.000	0.000	0.000	0.000
18	A	22	MET	0	-0.078	-0.038	29.498	0.199	0.199	0.000	0.000	0.000	0.000
19	A	23	GLY	0	-0.021	-0.002	30.457	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	24	HIS	0	0.028	0.007	24.980	-0.486	-0.486	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.054	-0.027	21.956	0.277	0.277	0.000	0.000	0.000	0.000
22	A	26	ASN	0	-0.009	-0.022	23.684	-0.531	-0.531	0.000	0.000	0.000	0.000
23	A	27	ASN	0	0.048	0.007	21.399	-0.715	-0.715	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.023	0.013	20.702	-0.807	-0.807	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.871	0.927	21.778	12.525	12.525	0.000	0.000	0.000	0.000
26	A	30	TYR	0	0.023	0.009	16.191	-0.292	-0.292	0.000	0.000	0.000	0.000
27	A	31	ILE	0	0.024	0.013	17.022	-1.072	-1.072	0.000	0.000	0.000	0.000
28	A	32	SER	0	0.003	-0.004	18.016	-0.223	-0.223	0.000	0.000	0.000	0.000
29	A	33	TYR	0	-0.043	-0.042	16.943	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.010	0.001	11.808	-0.606	-0.606	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.920	-0.949	14.987	-16.402	-16.402	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.803	-0.892	17.644	-14.639	-14.639	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.001	-0.004	13.556	0.007	0.007	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.887	0.935	13.113	19.008	19.008	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.021	0.003	14.803	0.015	0.015	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.839	0.905	17.088	14.755	14.755	0.000	0.000	0.000	0.000
37	A	41	TRP	0	-0.033	-0.013	9.018	-0.187	-0.187	0.000	0.000	0.000	0.000
38	A	42	MET	0	-0.079	-0.040	14.053	0.100	0.100	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.042	-0.008	15.416	0.758	0.758	0.000	0.000	0.000	0.000
40	A	44	GLY	0	-0.020	-0.005	15.529	0.547	0.547	0.000	0.000	0.000	0.000
41	A	45	VAL	0	-0.043	-0.026	13.343	0.585	0.585	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.903	-0.955	15.840	-12.727	-12.727	0.000	0.000	0.000	0.000
43	A	47	GLY	0	-0.032	0.003	19.552	0.161	0.161	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.025	-0.015	22.073	-0.315	-0.315	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.032	0.016	20.795	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	50	MET	0	-0.013	-0.026	22.731	0.249	0.249	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.044	-0.011	21.877	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.917	-0.952	24.598	-10.668	-10.668	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.977	0.985	25.547	10.198	10.198	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.015	-0.005	19.365	-0.300	-0.300	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.057	0.026	20.916	-0.396	-0.396	0.000	0.000	0.000	0.000
52	A	56	PRO	0	-0.046	-0.019	17.024	-0.115	-0.115	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.059	0.023	18.999	0.389	0.389	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.026	-0.025	16.858	-0.901	-0.901	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.017	-0.002	17.625	0.801	0.801	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.008	-0.004	16.453	0.641	0.641	0.000	0.000	0.000	0.000
57	A	61	THR	0	-0.006	-0.001	15.279	-1.066	-1.066	0.000	0.000	0.000	0.000
58	A	62	ASN	0	-0.054	-0.022	13.173	2.486	2.486	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.021	0.003	12.983	-2.094	-2.094	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.044	-0.013	11.916	2.635	2.635	0.000	0.000	0.000	0.000
61	A	65	TYR	0	-0.014	-0.008	14.852	-0.907	-0.907	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.820	0.906	12.377	23.933	23.933	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.963	0.989	17.148	16.353	16.353	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.012	0.012	19.580	-0.552	-0.552	0.000	0.000	0.000	0.000
65	A	69	LEU	0	0.026	0.033	19.179	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	70	VAL	0	0.026	0.011	22.084	0.414	0.414	0.000	0.000	0.000	0.000
67	A	71	TRP	0	0.038	0.027	25.060	-0.120	-0.120	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.037	-0.031	26.954	0.246	0.246	0.000	0.000	0.000	0.000
69	A	73	ASN	0	-0.053	-0.043	22.459	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.763	-0.855	21.501	-13.520	-13.520	0.000	0.000	0.000	0.000
71	A	75	ILE	0	-0.027	-0.024	16.482	-0.354	-0.354	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.004	0.001	12.663	0.334	0.334	0.000	0.000	0.000	0.000
73	A	77	VAL	0	-0.025	-0.018	11.699	-1.350	-1.350	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.794	-0.854	6.284	-40.331	-40.331	0.000	0.000	0.000	0.000
75	A	79	LEU	0	0.008	0.002	7.510	-1.683	-1.683	0.000	0.000	0.000	0.000
76	A	80	PHE	0	0.018	-0.001	2.361	-20.025	-18.708	5.860	-2.340	-4.838	-0.035
77	A	81	VAL	0	0.032	0.012	3.246	3.849	4.847	0.037	-0.293	-0.742	0.000
78	A	82	GLU	-1	-0.869	-0.908	3.293	-53.170	-51.374	0.062	-0.955	-0.903	-0.008
79	A	83	ARG	1	0.862	0.911	4.882	34.535	34.612	-0.001	-0.001	-0.075	0.000
80	A	84	LEU	0	0.013	0.017	7.854	0.440	0.440	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.013	0.013	9.714	0.886	0.886	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.012	-0.012	13.497	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.025	-0.009	16.206	0.290	0.290	0.000	0.000	0.000	0.000
84	A	88	SER	0	-0.013	0.002	14.887	0.136	0.136	0.000	0.000	0.000	0.000
85	A	89	VAL	0	0.028	0.011	8.815	-1.011	-1.011	0.000	0.000	0.000	0.000
86	A	90	THR	0	-0.040	-0.009	8.857	1.985	1.985	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.005	-0.006	7.414	-5.083	-5.083	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.051	0.027	5.373	3.878	3.878	0.000	0.000	0.000	0.000
89	A	93	HIS	0	-0.021	-0.019	6.305	-1.623	-1.623	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.845	0.898	6.145	36.219	36.219	0.000	0.000	0.000	0.000
91	A	95	ILE	0	-0.021	0.000	8.916	0.527	0.527	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.001	-0.006	10.262	0.394	0.394	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.717	-0.825	14.027	-14.161	-14.161	0.000	0.000	0.000	0.000
94	A	98	GLN	0	-0.028	-0.025	17.160	-0.785	-0.785	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.786	0.875	18.527	13.766	13.766	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.825	-0.914	18.389	-15.944	-15.944	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.789	-0.866	12.494	-23.289	-23.289	0.000	0.000	0.000	0.000
98	A	102	GLY	0	-0.013	0.003	13.622	-1.789	-1.789	0.000	0.000	0.000	0.000
99	A	103	VAL	0	-0.113	-0.050	15.401	0.034	0.034	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.035	-0.021	10.683	-0.670	-0.670	0.000	0.000	0.000	0.000
101	A	105	TYR	0	-0.041	-0.057	14.248	0.930	0.930	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.047	-0.046	13.548	0.629	0.629	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.752	-0.864	8.660	-28.099	-28.099	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.034	0.023	8.723	3.061	3.061	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.061	-0.046	8.341	-1.343	-1.343	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.022	0.012	10.026	3.019	3.019	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.052	-0.011	11.627	-2.045	-2.045	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.015	0.008	13.425	1.668	1.668	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.000	-0.007	15.074	-0.832	-0.832	0.000	0.000	0.000	0.000
110	A	114	TRP	0	0.002	0.009	14.491	0.623	0.623	0.000	0.000	0.000	0.000
111	A	115	ILE	0	-0.041	-0.040	19.425	0.235	0.235	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.875	-0.914	23.030	-11.689	-11.689	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.024	-0.027	25.664	0.665	0.665	0.000	0.000	0.000	0.000
114	A	118	GLN	0	-0.021	-0.006	26.546	0.219	0.219	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.024	-0.010	21.800	-0.161	-0.161	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.023	0.005	21.374	0.541	0.541	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.914	0.970	15.602	16.008	16.008	0.000	0.000	0.000	0.000
118	A	122	SER	0	0.007	0.021	18.187	-0.514	-0.514	0.000	0.000	0.000	0.000

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