FMO DATABASE

FMODB ID: G5LV1

Calculation Name: 2F4W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F4W

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N2K1

Base Structure: X-ray

Registration Date: 2023-09-20

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	147
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1467448.188143
FMO2-HF: Nuclear repulsion	1407746.444013
FMO2-HF: Total energy	-59701.744131
FMO2-MP2: Total energy	-59875.002391

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:12:THR)

Summations of interaction energy for fragment #1(A:12:THR)

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.
-10.263	-9.471	15.67	-6.282	-10.181	-0.044

Interaction energy analysis for fragmet #1(A:12:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / 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	14	THR	0	0.017	-0.020	1.929	-1.620	-0.785	3.783	-1.558	-3.061	-0.012
4	A	15	GLN	0	0.016	0.012	1.900	-12.217	-12.989	11.885	-4.655	-6.458	-0.032
5	A	16	ARG	1	0.850	0.904	3.625	1.856	2.224	0.006	-0.023	-0.351	0.000
6	A	17	LEU	0	-0.004	0.013	5.606	0.739	0.739	0.000	0.000	0.000	0.000
7	A	18	LYS	1	0.979	0.980	6.856	1.569	1.569	0.000	0.000	0.000	0.000
8	A	19	GLN	0	0.000	0.001	6.942	0.120	0.120	0.000	0.000	0.000	0.000
9	A	20	ASP	-1	-0.754	-0.882	9.707	-0.480	-0.480	0.000	0.000	0.000	0.000
10	A	21	TYR	0	-0.079	-0.046	11.354	0.121	0.121	0.000	0.000	0.000	0.000
11	A	22	LEU	0	0.035	0.009	11.889	0.087	0.087	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.881	0.939	11.483	0.679	0.679	0.000	0.000	0.000	0.000
13	A	24	ILE	0	-0.028	-0.012	15.731	0.065	0.065	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.811	0.896	17.286	0.357	0.357	0.000	0.000	0.000	0.000
15	A	26	LYS	1	0.792	0.890	18.510	0.399	0.399	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.861	-0.907	19.641	-0.313	-0.313	0.000	0.000	0.000	0.000
17	A	28	PRO	0	0.005	0.007	20.801	0.001	0.001	0.000	0.000	0.000	0.000
18	A	29	VAL	0	-0.015	-0.016	20.927	0.008	0.008	0.000	0.000	0.000	0.000
19	A	30	PRO	0	0.023	0.001	23.728	0.005	0.005	0.000	0.000	0.000	0.000
20	A	31	TYR	0	-0.054	-0.049	26.447	0.000	0.000	0.000	0.000	0.000	0.000
21	A	32	ILE	0	-0.025	0.009	21.554	0.009	0.009	0.000	0.000	0.000	0.000
22	A	33	CYS	0	0.011	0.024	22.404	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	34	ALA	0	0.001	-0.018	17.526	0.019	0.019	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.717	-0.825	17.033	-0.333	-0.333	0.000	0.000	0.000	0.000
25	A	36	PRO	0	-0.079	-0.021	12.340	0.038	0.038	0.000	0.000	0.000	0.000
26	A	37	LEU	0	0.056	0.020	14.288	0.018	0.018	0.000	0.000	0.000	0.000
27	A	38	PRO	0	0.045	0.031	13.654	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	39	SER	0	-0.001	0.006	14.568	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	40	ASN	0	-0.020	-0.034	10.516	0.049	0.049	0.000	0.000	0.000	0.000
30	A	41	ILE	0	0.040	0.027	6.555	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	42	LEU	0	-0.046	-0.029	5.519	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.798	-0.866	9.394	0.074	0.074	0.000	0.000	0.000	0.000
33	A	44	TRP	0	-0.001	0.005	10.258	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	45	HIS	1	0.819	0.889	14.973	0.121	0.121	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.042	-0.037	18.712	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	47	VAL	0	0.032	0.011	20.949	0.023	0.023	0.000	0.000	0.000	0.000
37	A	48	VAL	0	0.009	0.002	24.634	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	49	ARG	1	0.895	0.964	26.744	0.103	0.103	0.000	0.000	0.000	0.000
39	A	50	GLY	0	-0.032	-0.034	30.211	0.000	0.000	0.000	0.000	0.000	0.000
40	A	51	PRO	0	-0.011	-0.007	31.551	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	52	GLU	-1	-0.790	-0.884	34.225	-0.063	-0.063	0.000	0.000	0.000	0.000
42	A	53	MET	0	-0.062	-0.039	37.513	0.001	0.001	0.000	0.000	0.000	0.000
43	A	54	THR	0	-0.025	-0.010	34.883	0.005	0.005	0.000	0.000	0.000	0.000
44	A	55	PRO	0	-0.070	-0.045	37.164	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	56	TYR	0	-0.029	-0.020	33.625	0.003	0.003	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.831	-0.873	35.286	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	58	GLY	0	0.010	-0.003	36.330	0.004	0.004	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.036	-0.016	34.358	0.001	0.001	0.000	0.000	0.000	0.000
49	A	60	TYR	0	-0.047	-0.056	29.916	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	61	TYR	0	-0.011	-0.030	28.216	0.010	0.010	0.000	0.000	0.000	0.000
51	A	62	HIS	0	0.085	0.080	23.219	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.033	0.010	22.860	0.018	0.018	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.799	0.894	17.970	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.005	0.006	14.969	0.021	0.021	0.000	0.000	0.000	0.000
55	A	66	ILE	0	-0.005	-0.002	13.378	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	67	PHE	0	0.012	-0.010	9.066	0.029	0.029	0.000	0.000	0.000	0.000
57	A	68	PRO	0	0.008	0.027	9.615	0.012	0.012	0.000	0.000	0.000	0.000
58	A	69	ARG	1	1.000	0.980	4.525	-1.245	-1.154	-0.001	-0.007	-0.083	0.000
59	A	70	GLU	-1	-0.830	-0.913	4.915	1.378	1.463	-0.001	-0.001	-0.083	0.000
60	A	71	PHE	0	-0.027	0.017	6.739	0.305	0.305	0.000	0.000	0.000	0.000
61	A	72	PRO	0	0.015	-0.005	4.815	0.193	0.254	-0.001	-0.021	-0.039	0.000
62	A	73	PHE	0	0.005	-0.014	4.658	-0.647	-0.523	-0.001	-0.017	-0.106	0.000
63	A	74	LYS	1	0.885	0.929	9.484	-0.842	-0.842	0.000	0.000	0.000	0.000
64	A	75	PRO	0	0.024	0.025	10.789	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	76	PRO	0	-0.014	-0.009	13.037	0.044	0.044	0.000	0.000	0.000	0.000
66	A	77	SER	0	-0.057	-0.009	14.067	0.021	0.021	0.000	0.000	0.000	0.000
67	A	78	ILE	0	0.050	0.010	16.990	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	79	TYR	0	0.032	0.009	17.800	0.024	0.024	0.000	0.000	0.000	0.000
69	A	80	MET	0	0.031	0.033	22.178	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	81	ILE	0	-0.026	-0.013	22.265	0.013	0.013	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.025	0.026	26.437	0.004	0.004	0.000	0.000	0.000	0.000
72	A	83	PRO	0	-0.019	-0.012	29.525	0.003	0.003	0.000	0.000	0.000	0.000
73	A	84	ASN	0	0.056	0.024	30.146	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.027	0.021	33.090	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.807	0.917	31.140	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	87	PHE	0	0.046	-0.005	27.566	0.008	0.008	0.000	0.000	0.000	0.000
77	A	88	LYS	1	0.918	0.954	30.097	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	89	CYS	0	-0.007	-0.004	28.129	0.002	0.002	0.000	0.000	0.000	0.000
79	A	90	ASN	0	-0.057	-0.041	24.933	0.004	0.004	0.000	0.000	0.000	0.000
80	A	91	THR	0	-0.008	0.001	25.163	0.016	0.016	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.921	0.949	18.919	-0.183	-0.183	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.004	0.024	22.613	0.000	0.000	0.000	0.000	0.000	0.000
83	A	94	CYS	0	-0.037	-0.008	22.179	0.015	0.015	0.000	0.000	0.000	0.000
84	A	105	TRP	0	0.033	0.010	11.655	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	106	ASN	0	0.005	-0.008	14.505	0.059	0.059	0.000	0.000	0.000	0.000
86	A	107	PRO	0	0.023	0.019	9.310	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	108	ALA	0	0.013	0.008	9.967	-0.113	-0.113	0.000	0.000	0.000	0.000
88	A	109	TRP	0	-0.035	-0.009	12.213	-0.096	-0.096	0.000	0.000	0.000	0.000
89	A	110	SER	0	0.029	0.017	12.084	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	111	VAL	0	0.021	-0.008	12.259	0.080	0.080	0.000	0.000	0.000	0.000
91	A	112	SER	0	0.041	0.025	14.666	0.037	0.037	0.000	0.000	0.000	0.000
92	A	113	THR	0	0.013	0.013	16.821	0.022	0.022	0.000	0.000	0.000	0.000
93	A	114	ILE	0	-0.006	0.002	13.911	0.041	0.041	0.000	0.000	0.000	0.000
94	A	115	LEU	0	-0.013	0.007	18.160	0.026	0.026	0.000	0.000	0.000	0.000
95	A	116	THR	0	0.040	0.011	20.670	0.015	0.015	0.000	0.000	0.000	0.000
96	A	117	GLY	0	0.002	0.005	21.532	0.014	0.014	0.000	0.000	0.000	0.000
97	A	118	LEU	0	-0.017	-0.009	21.640	0.014	0.014	0.000	0.000	0.000	0.000
98	A	119	LEU	0	0.030	0.012	23.872	0.011	0.011	0.000	0.000	0.000	0.000
99	A	120	SER	0	-0.019	-0.019	26.031	0.004	0.004	0.000	0.000	0.000	0.000
100	A	121	PHE	0	0.048	0.019	26.324	0.008	0.008	0.000	0.000	0.000	0.000
101	A	122	MET	0	-0.085	-0.022	28.100	0.004	0.004	0.000	0.000	0.000	0.000
102	A	123	VAL	0	-0.006	-0.010	29.826	0.004	0.004	0.000	0.000	0.000	0.000
103	A	124	GLU	-1	-0.935	-0.938	31.014	0.004	0.004	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.927	0.934	33.749	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	126	GLY	0	0.022	0.035	33.667	0.003	0.003	0.000	0.000	0.000	0.000
106	A	127	PRO	0	0.045	0.035	32.994	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	128	THR	0	-0.011	-0.024	27.119	0.003	0.003	0.000	0.000	0.000	0.000
108	A	129	LEU	0	0.017	0.012	24.084	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	130	GLY	0	0.033	0.008	27.127	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	131	SER	0	-0.037	0.000	28.768	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	132	ILE	0	-0.045	-0.030	31.561	0.005	0.005	0.000	0.000	0.000	0.000
112	A	133	GLU	-1	-0.920	-0.944	34.864	0.022	0.022	0.000	0.000	0.000	0.000
113	A	134	THR	0	-0.052	-0.041	37.409	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	135	SER	0	0.018	-0.002	39.950	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	136	ASP	-1	-0.740	-0.887	40.814	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	137	PHE	0	0.065	0.029	41.764	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	138	THR	0	-0.028	0.006	40.289	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	139	LYS	1	0.891	0.952	36.873	0.001	0.001	0.000	0.000	0.000	0.000
119	A	140	ARG	1	0.952	0.966	38.104	0.018	0.018	0.000	0.000	0.000	0.000
120	A	141	GLN	0	-0.006	0.018	40.502	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	142	LEU	0	-0.010	-0.021	35.730	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	143	ALA	0	0.031	0.038	35.782	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	144	VAL	0	0.029	0.015	36.867	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	145	GLN	0	-0.072	-0.053	37.940	0.000	0.000	0.000	0.000	0.000	0.000
125	A	146	SER	0	-0.066	-0.031	32.708	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	147	LEU	0	0.048	0.035	33.534	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	148	ALA	0	0.019	0.000	34.649	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	149	PHE	0	-0.054	-0.034	29.511	0.002	0.002	0.000	0.000	0.000	0.000
129	A	150	ASN	0	0.005	-0.018	29.761	0.006	0.006	0.000	0.000	0.000	0.000
130	A	151	LEU	0	0.029	0.011	30.570	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	152	LYS	1	0.892	0.955	33.070	0.019	0.019	0.000	0.000	0.000	0.000
132	A	153	ASP	-1	-0.849	-0.922	26.907	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	154	LYN	0	0.080	0.022	28.071	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	155	VAL	0	0.014	0.013	21.983	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	156	PHE	0	-0.045	-0.025	24.074	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	157	CYS	0	-0.053	-0.045	25.833	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	158	GLU	-1	-0.973	-0.967	23.402	-0.096	-0.096	0.000	0.000	0.000	0.000
138	A	159	LEU	0	-0.063	-0.034	19.243	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	160	PHE	0	-0.031	-0.029	20.914	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	161	PRO	0	0.054	0.029	24.744	0.012	0.012	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.864	-0.939	26.797	-0.139	-0.139	0.000	0.000	0.000	0.000
142	A	163	VAL	0	-0.015	-0.009	26.569	0.007	0.007	0.000	0.000	0.000	0.000
143	A	164	VAL	0	-0.057	-0.013	29.157	0.012	0.012	0.000	0.000	0.000	0.000
144	A	165	GLU	-1	-0.941	-0.968	31.373	-0.089	-0.089	0.000	0.000	0.000	0.000
145	A	166	GLU	-1	-0.783	-0.866	30.755	-0.096	-0.096	0.000	0.000	0.000	0.000
146	A	167	ILE	0	-0.090	-0.042	31.110	0.008	0.008	0.000	0.000	0.000	0.000
147	A	168	LYS	1	0.854	0.936	34.665	0.071	0.071	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:12:THR)