FMO DATABASE

FMODB ID: VR9N1

Calculation Name: 3FRR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FRR

Chain ID: A

ChEMBL ID:

UniProt ID: P53990

Base Structure: X-ray

Registration Date: 2023-06-19

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1956457.624235
FMO2-HF: Nuclear repulsion	1882155.693806
FMO2-HF: Total energy	-74301.930429
FMO2-MP2: Total energy	-74518.601792

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:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-2.122	0.689	-0.002	-1.582	-1.228	0

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.003

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].
3	A	4	SER	0	0.009	0.003	3.427	-2.757	0.054	-0.002	-1.582	-1.228
4	A	5	GLY	0	0.024	0.013	6.152	0.114	0.114	0.000	0.000	0.000
5	A	6	PHE	0	-0.021	-0.015	8.142	0.106	0.106	0.000	0.000	0.000
6	A	7	LYS	1	0.947	0.966	10.970	0.098	0.098	0.000	0.000	0.000
7	A	8	ALA	0	0.051	0.025	13.984	0.003	0.003	0.000	0.000	0.000
8	A	9	GLU	-1	-0.758	-0.887	16.732	0.007	0.007	0.000	0.000	0.000
9	A	10	ARG	1	0.900	0.953	16.791	0.034	0.034	0.000	0.000	0.000
10	A	11	LEU	0	0.048	0.038	17.351	-0.002	-0.002	0.000	0.000	0.000
11	A	12	ARG	1	0.880	0.939	19.136	0.000	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.009	-0.009	22.149	0.002	0.002	0.000	0.000	0.000
13	A	14	ASN	0	-0.023	-0.044	20.563	0.003	0.003	0.000	0.000	0.000
14	A	15	LEU	0	0.036	0.031	22.192	0.000	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.968	0.999	24.745	0.019	0.019	0.000	0.000	0.000
16	A	17	LEU	0	-0.024	-0.020	25.225	0.002	0.002	0.000	0.000	0.000
17	A	18	VAL	0	0.030	0.017	24.870	0.001	0.001	0.000	0.000	0.000
18	A	19	ILE	0	0.008	0.016	27.951	0.002	0.002	0.000	0.000	0.000
19	A	20	ASN	0	-0.017	-0.022	30.761	0.002	0.002	0.000	0.000	0.000
20	A	21	ARG	1	0.854	0.932	30.358	0.037	0.037	0.000	0.000	0.000
21	A	22	LEU	0	0.025	0.008	29.833	0.000	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.993	1.007	33.355	0.020	0.020	0.000	0.000	0.000
23	A	24	LEU	0	-0.066	-0.024	35.575	0.001	0.001	0.000	0.000	0.000
24	A	25	LEU	0	-0.050	-0.044	33.134	0.001	0.001	0.000	0.000	0.000
25	A	26	GLH	0	0.047	0.014	35.939	0.001	0.001	0.000	0.000	0.000
26	A	27	LYS	1	0.929	0.991	38.917	0.016	0.016	0.000	0.000	0.000
27	A	28	LYS	1	0.968	0.979	39.092	0.024	0.024	0.000	0.000	0.000
28	A	29	LYS	1	0.806	0.885	36.154	0.035	0.035	0.000	0.000	0.000
29	A	30	THR	0	0.032	0.013	41.555	0.000	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.944	-0.982	44.342	-0.016	-0.016	0.000	0.000	0.000
31	A	32	LEU	0	-0.074	-0.042	42.324	0.001	0.001	0.000	0.000	0.000
32	A	33	ALA	0	0.078	0.038	45.020	0.000	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.002	0.008	46.726	0.000	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.950	0.966	48.909	0.017	0.017	0.000	0.000	0.000
35	A	36	ALA	0	0.024	0.020	47.272	0.000	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.929	0.959	47.980	0.021	0.021	0.000	0.000	0.000
37	A	38	LYS	1	0.945	0.994	51.875	0.015	0.015	0.000	0.000	0.000
38	A	39	GLU	-1	-0.919	-0.959	50.045	-0.021	-0.021	0.000	0.000	0.000
39	A	40	ILE	0	-0.013	-0.013	50.473	0.000	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.014	0.003	53.962	0.000	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.885	-0.948	56.705	-0.015	-0.015	0.000	0.000	0.000
42	A	43	TYR	0	-0.116	-0.066	52.343	0.000	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.012	0.016	56.876	0.000	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.009	0.004	59.554	0.000	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.066	-0.027	60.683	0.000	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.051	0.055	61.586	0.000	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.838	0.904	57.432	0.017	0.017	0.000	0.000	0.000
48	A	49	ASP	-1	-0.794	-0.922	56.966	-0.018	-0.018	0.000	0.000	0.000
49	A	50	GLU	-1	-0.936	-0.966	53.974	-0.023	-0.023	0.000	0.000	0.000
50	A	51	ARG	1	0.905	0.941	53.106	0.019	0.019	0.000	0.000	0.000
51	A	52	ALA	0	0.016	0.008	52.029	-0.001	-0.001	0.000	0.000	0.000
52	A	53	ARG	1	0.924	0.970	51.626	0.019	0.019	0.000	0.000	0.000
53	A	54	ILE	0	0.016	0.025	47.497	-0.001	-0.001	0.000	0.000	0.000
54	A	55	ARG	1	0.887	0.940	47.441	0.023	0.023	0.000	0.000	0.000
55	A	56	VAL	0	0.009	0.005	47.322	-0.001	-0.001	0.000	0.000	0.000
56	A	57	GLU	-1	-0.858	-0.937	44.093	-0.032	-0.032	0.000	0.000	0.000
57	A	58	HIS	0	-0.045	-0.022	40.163	-0.002	-0.002	0.000	0.000	0.000
58	A	59	ILE	0	-0.015	-0.002	42.737	-0.001	-0.001	0.000	0.000	0.000
59	A	60	ILE	0	0.018	0.026	43.185	0.000	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.907	0.945	38.499	0.035	0.035	0.000	0.000	0.000
61	A	62	GLU	-1	-0.857	-0.929	38.730	-0.036	-0.036	0.000	0.000	0.000
62	A	63	ASP	-1	-0.806	-0.903	40.357	-0.025	-0.025	0.000	0.000	0.000
63	A	64	TYR	0	-0.013	-0.011	38.740	0.000	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.006	0.000	33.693	-0.002	-0.002	0.000	0.000	0.000
65	A	66	VAL	0	0.007	-0.005	36.126	-0.001	-0.001	0.000	0.000	0.000
66	A	67	GLU	-1	-0.814	-0.890	37.703	-0.029	-0.029	0.000	0.000	0.000
67	A	68	ALA	0	-0.026	-0.019	33.314	-0.001	-0.001	0.000	0.000	0.000
68	A	69	MET	0	-0.086	-0.047	32.802	-0.001	-0.001	0.000	0.000	0.000
69	A	70	GLU	-1	-0.859	-0.922	33.371	-0.026	-0.026	0.000	0.000	0.000
70	A	71	ILE	0	-0.029	-0.004	31.630	0.000	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.020	-0.030	27.825	-0.002	-0.002	0.000	0.000	0.000
72	A	73	GLU	-1	-0.872	-0.940	29.415	-0.027	-0.027	0.000	0.000	0.000
73	A	74	LEU	0	0.012	0.015	31.139	0.001	0.001	0.000	0.000	0.000
74	A	75	TYR	0	0.013	0.007	27.119	-0.001	-0.001	0.000	0.000	0.000
75	A	76	CYS	0	-0.066	-0.035	26.221	-0.003	-0.003	0.000	0.000	0.000
76	A	77	ASP	-1	-0.922	-0.960	27.098	-0.019	-0.019	0.000	0.000	0.000
77	A	78	LEU	0	0.023	0.020	28.014	0.003	0.003	0.000	0.000	0.000
78	A	79	LEU	0	-0.027	-0.017	21.886	0.001	0.001	0.000	0.000	0.000
79	A	80	LEU	0	-0.056	-0.032	24.625	0.003	0.003	0.000	0.000	0.000
80	A	81	ALA	0	0.006	0.015	26.407	0.005	0.005	0.000	0.000	0.000
81	A	82	ARG	1	0.901	0.944	26.090	0.022	0.022	0.000	0.000	0.000
82	A	83	PHE	0	0.031	0.025	19.387	-0.003	-0.003	0.000	0.000	0.000
83	A	84	GLY	0	0.012	-0.005	21.644	-0.002	-0.002	0.000	0.000	0.000
84	A	85	LEU	0	0.030	0.013	21.831	0.003	0.003	0.000	0.000	0.000
85	A	86	ILE	0	-0.020	0.015	17.371	-0.008	-0.008	0.000	0.000	0.000
86	A	87	GLN	0	-0.047	-0.052	17.061	-0.005	-0.005	0.000	0.000	0.000
87	A	88	SER	0	-0.048	-0.013	17.225	0.008	0.008	0.000	0.000	0.000
88	A	89	MET	0	0.011	0.009	18.670	0.008	0.008	0.000	0.000	0.000
89	A	90	LYS	1	0.957	0.977	14.285	0.023	0.023	0.000	0.000	0.000
90	A	91	GLU	-1	-0.919	-0.952	15.342	-0.088	-0.088	0.000	0.000	0.000
91	A	92	LEU	0	-0.024	-0.010	17.824	0.006	0.006	0.000	0.000	0.000
92	A	93	ASP	-1	-0.854	-0.932	19.454	-0.036	-0.036	0.000	0.000	0.000
93	A	94	SER	0	0.060	0.010	23.044	-0.002	-0.002	0.000	0.000	0.000
94	A	95	GLY	0	-0.024	-0.001	25.581	-0.001	-0.001	0.000	0.000	0.000
95	A	96	LEU	0	-0.047	-0.025	22.826	0.002	0.002	0.000	0.000	0.000
96	A	97	ALA	0	0.031	0.019	22.845	-0.005	-0.005	0.000	0.000	0.000
97	A	98	GLU	-1	-0.821	-0.882	23.911	-0.051	-0.051	0.000	0.000	0.000
98	A	99	SER	0	0.020	0.006	25.458	-0.002	-0.002	0.000	0.000	0.000
99	A	100	VAL	0	-0.008	-0.008	19.003	-0.003	-0.003	0.000	0.000	0.000
100	A	101	SER	0	0.036	0.013	21.629	-0.011	-0.011	0.000	0.000	0.000
101	A	102	THR	0	0.024	0.013	22.620	-0.003	-0.003	0.000	0.000	0.000
102	A	103	LEU	0	-0.004	-0.001	22.760	0.000	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.061	-0.033	17.651	-0.005	-0.005	0.000	0.000	0.000
104	A	105	TRP	0	-0.024	-0.009	21.165	-0.004	-0.004	0.000	0.000	0.000
105	A	106	ALA	0	0.047	0.015	24.009	0.001	0.001	0.000	0.000	0.000
106	A	107	ALA	0	-0.005	0.003	21.856	0.002	0.002	0.000	0.000	0.000
107	A	108	PRO	0	-0.051	-0.031	21.882	0.003	0.003	0.000	0.000	0.000
108	A	109	ARG	1	0.846	0.928	24.292	0.082	0.082	0.000	0.000	0.000
109	A	110	LEU	0	0.066	0.040	27.233	0.004	0.004	0.000	0.000	0.000
110	A	111	GLN	0	-0.037	-0.011	22.344	-0.002	-0.002	0.000	0.000	0.000
111	A	112	SER	0	-0.054	-0.028	26.288	0.002	0.002	0.000	0.000	0.000
112	A	113	GLU	-1	-0.819	-0.890	28.943	-0.035	-0.035	0.000	0.000	0.000
113	A	114	VAL	0	-0.009	-0.009	27.325	0.005	0.005	0.000	0.000	0.000
114	A	115	ALA	0	0.075	0.041	25.307	-0.005	-0.005	0.000	0.000	0.000
115	A	116	GLU	-1	-0.913	-0.974	23.438	-0.054	-0.054	0.000	0.000	0.000
116	A	117	LEU	0	0.040	0.017	22.719	-0.005	-0.005	0.000	0.000	0.000
117	A	118	LYS	1	0.899	0.947	17.215	0.129	0.129	0.000	0.000	0.000
118	A	119	ILE	0	-0.053	-0.010	18.033	-0.015	-0.015	0.000	0.000	0.000
119	A	120	VAL	0	0.009	0.002	17.800	-0.012	-0.012	0.000	0.000	0.000
120	A	121	ALA	0	0.043	0.025	18.205	-0.009	-0.009	0.000	0.000	0.000
121	A	122	ASP	-1	-0.852	-0.921	14.501	-0.179	-0.179	0.000	0.000	0.000
122	A	123	GLN	0	-0.009	0.004	13.023	-0.030	-0.030	0.000	0.000	0.000
123	A	124	LEU	0	0.017	0.012	13.794	-0.014	-0.014	0.000	0.000	0.000
124	A	125	CYS	0	-0.039	-0.012	13.171	-0.003	-0.003	0.000	0.000	0.000
125	A	126	ALA	0	-0.065	-0.023	9.724	-0.032	-0.032	0.000	0.000	0.000
126	A	127	LYS	1	0.783	0.900	9.565	0.056	0.056	0.000	0.000	0.000
127	A	128	TYR	0	0.051	0.018	11.752	-0.005	-0.005	0.000	0.000	0.000
128	A	129	SER	0	0.016	0.025	10.031	0.006	0.006	0.000	0.000	0.000
129	A	130	LYS	1	0.994	0.969	9.339	0.348	0.348	0.000	0.000	0.000
130	A	131	GLU	-1	-0.933	-0.973	10.617	-0.284	-0.284	0.000	0.000	0.000
131	A	132	TYR	0	0.049	0.002	13.982	0.021	0.021	0.000	0.000	0.000
132	A	133	GLY	0	0.066	0.010	14.818	0.016	0.016	0.000	0.000	0.000
133	A	134	LYS	1	0.853	0.909	13.029	0.239	0.239	0.000	0.000	0.000
134	A	135	LEU	0	0.027	0.034	17.825	0.011	0.011	0.000	0.000	0.000
135	A	136	CYS	0	0.000	0.019	19.216	0.014	0.014	0.000	0.000	0.000
136	A	137	ARG	1	0.907	0.954	15.660	0.163	0.163	0.000	0.000	0.000
137	A	138	THR	0	-0.015	-0.033	22.187	0.007	0.007	0.000	0.000	0.000
138	A	139	ASN	0	0.053	0.019	24.224	0.003	0.003	0.000	0.000	0.000
139	A	140	GLN	0	0.033	0.046	22.491	-0.001	-0.001	0.000	0.000	0.000
140	A	141	ILE	0	-0.069	-0.033	20.283	0.001	0.001	0.000	0.000	0.000
141	A	142	GLY	0	0.029	0.023	23.711	0.003	0.003	0.000	0.000	0.000
142	A	143	THR	0	-0.011	-0.003	24.356	0.003	0.003	0.000	0.000	0.000
143	A	144	VAL	0	-0.039	-0.022	25.116	0.001	0.001	0.000	0.000	0.000
144	A	145	ASN	0	0.024	-0.007	27.482	0.004	0.004	0.000	0.000	0.000
145	A	146	ASP	-1	-0.849	-0.935	30.808	-0.051	-0.051	0.000	0.000	0.000
146	A	147	ARG	1	0.896	0.945	33.540	0.035	0.035	0.000	0.000	0.000
147	A	148	LEU	0	0.024	0.009	29.470	0.000	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.030	-0.024	29.896	-0.002	-0.002	0.000	0.000	0.000
149	A	150	HIS	0	-0.008	0.006	32.439	-0.001	-0.001	0.000	0.000	0.000
150	A	151	LYS	1	0.804	0.903	35.583	0.034	0.034	0.000	0.000	0.000
151	A	152	LEU	0	-0.036	-0.020	30.544	0.000	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.007	0.012	33.473	-0.003	-0.003	0.000	0.000	0.000
153	A	154	VAL	0	-0.061	-0.036	33.017	0.002	0.002	0.000	0.000	0.000
154	A	155	GLU	-1	-0.973	-0.975	35.854	-0.043	-0.043	0.000	0.000	0.000
155	A	156	ALA	0	-0.023	-0.011	38.804	0.001	0.001	0.000	0.000	0.000
156	A	157	PRO	0	0.014	0.007	42.180	0.000	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.034	0.018	44.067	0.001	0.001	0.000	0.000	0.000
158	A	159	LYS	1	1.054	1.012	46.953	0.026	0.026	0.000	0.000	0.000
159	A	160	ILE	0	0.045	0.030	49.926	0.001	0.001	0.000	0.000	0.000
160	A	161	LEU	0	-0.033	-0.008	45.305	0.001	0.001	0.000	0.000	0.000
161	A	162	VAL	0	0.023	0.009	48.143	0.001	0.001	0.000	0.000	0.000
162	A	163	GLU	-1	-0.753	-0.871	50.251	-0.020	-0.020	0.000	0.000	0.000
163	A	164	ARG	1	0.948	0.967	51.587	0.022	0.022	0.000	0.000	0.000
164	A	165	TYR	0	-0.022	-0.015	46.083	0.001	0.001	0.000	0.000	0.000
165	A	166	LEU	0	-0.025	-0.004	52.026	0.001	0.001	0.000	0.000	0.000
166	A	167	ILE	0	0.005	0.006	54.734	0.001	0.001	0.000	0.000	0.000
167	A	168	GLU	-1	-0.885	-0.954	53.679	-0.017	-0.017	0.000	0.000	0.000
168	A	169	ILE	0	-0.073	-0.037	51.400	0.001	0.001	0.000	0.000	0.000
169	A	170	ALA	0	0.044	0.011	55.872	0.001	0.001	0.000	0.000	0.000
170	A	171	LYS	1	0.897	0.957	59.094	0.017	0.017	0.000	0.000	0.000
171	A	172	ASN	0	-0.040	-0.021	55.488	0.001	0.001	0.000	0.000	0.000
172	A	173	TYR	0	-0.082	-0.046	54.539	0.001	0.001	0.000	0.000	0.000
173	A	174	ASN	0	-0.062	-0.010	60.552	0.000	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.038	-0.007	59.873	0.000	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.007	-0.008	62.813	0.000	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.040	-0.067	56.603	-0.001	-0.001	0.000	0.000	0.000
177	A	178	GLU	-1	-0.951	-0.963	61.814	-0.014	-0.014	0.000	0.000	0.000
178	A	179	PRO	0	-0.013	-0.014	58.363	0.000	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.886	-0.941	56.932	-0.020	-0.020	0.000	0.000	0.000
180	A	181	SER	0	0.000	-0.013	58.746	0.000	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.058	0.028	58.044	0.000	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.028	-0.002	53.837	-0.001	-0.001	0.000	0.000	0.000
183	A	184	MET	0	-0.065	-0.040	55.935	-0.001	-0.001	0.000	0.000	0.000
184	A	185	ALA	0	-0.043	-0.014	58.082	0.000	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.971	-0.981	55.731	-0.022	-0.022	0.000	0.000	0.000
186	A	187	ALA	0	-0.093	-0.032	54.025	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)