FMO DATABASE

FMODB ID: Q1R1Y

Calculation Name: 4FFE-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FFE

Chain ID: X

ChEMBL ID:

UniProt ID: Q8QN43

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	149
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1567195.295361
FMO2-HF: Nuclear repulsion	1504019.130335
FMO2-HF: Total energy	-63176.165026
FMO2-MP2: Total energy	-63359.60604

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(X:0:GLY)

Summations of interaction energy for fragment #1(X:0:GLY)

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.
-9.492	-6.258	3.873	-3.838	-3.268	-0.022

Interaction energy analysis for fragmet #1(X:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.012

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	X	2	LYS	1	0.910	0.956	3.792	2.375	3.937	-0.020	-0.798	-0.743	0.001
4	X	3	LEU	0	-0.037	-0.016	6.976	0.183	0.183	0.000	0.000	0.000	0.000
5	X	4	ALA	0	0.007	0.014	10.642	0.131	0.131	0.000	0.000	0.000	0.000
6	X	5	PHE	0	-0.033	-0.030	13.125	0.045	0.045	0.000	0.000	0.000	0.000
7	X	6	ASN	0	0.034	0.009	16.890	0.025	0.025	0.000	0.000	0.000	0.000
8	X	7	PHE	0	-0.031	-0.018	19.440	0.027	0.027	0.000	0.000	0.000	0.000
9	X	8	ASN	0	0.095	0.058	22.804	0.020	0.020	0.000	0.000	0.000	0.000
10	X	9	LEU	0	-0.065	-0.029	25.885	0.012	0.012	0.000	0.000	0.000	0.000
11	X	10	GLU	-1	-0.881	-0.928	29.442	-0.192	-0.192	0.000	0.000	0.000	0.000
12	X	11	ILE	0	-0.065	-0.048	32.256	0.009	0.009	0.000	0.000	0.000	0.000
13	X	12	ASN	0	0.024	0.013	35.575	0.003	0.003	0.000	0.000	0.000	0.000
14	X	13	GLY	0	0.031	0.015	38.626	0.005	0.005	0.000	0.000	0.000	0.000
15	X	14	SER	0	-0.035	-0.031	40.909	0.002	0.002	0.000	0.000	0.000	0.000
16	X	15	ASP	-1	-0.903	-0.939	39.049	-0.104	-0.104	0.000	0.000	0.000	0.000
17	X	16	THR	0	-0.090	-0.060	34.110	-0.001	-0.001	0.000	0.000	0.000	0.000
18	X	17	HIS	0	0.000	0.016	30.562	0.013	0.013	0.000	0.000	0.000	0.000
19	X	18	SER	0	0.001	-0.003	28.653	-0.005	-0.005	0.000	0.000	0.000	0.000
20	X	19	THR	0	0.022	0.013	25.744	-0.006	-0.006	0.000	0.000	0.000	0.000
21	X	20	VAL	0	-0.030	-0.018	20.717	-0.004	-0.004	0.000	0.000	0.000	0.000
22	X	21	ASP	-1	-0.876	-0.924	19.675	-0.377	-0.377	0.000	0.000	0.000	0.000
23	X	22	VAL	0	-0.007	-0.015	15.206	-0.029	-0.029	0.000	0.000	0.000	0.000
24	X	23	TYR	0	0.015	-0.005	13.282	0.031	0.031	0.000	0.000	0.000	0.000
25	X	24	LEU	0	-0.019	-0.017	9.147	-0.007	-0.007	0.000	0.000	0.000	0.000
26	X	25	ASP	-1	-0.792	-0.885	6.295	-3.976	-3.976	0.000	0.000	0.000	0.000
27	X	26	ASP	-1	-0.911	-0.950	8.419	-1.696	-1.696	0.000	0.000	0.000	0.000
28	X	27	SER	0	-0.042	-0.015	11.568	0.289	0.289	0.000	0.000	0.000	0.000
29	X	28	GLN	0	-0.026	-0.007	13.589	-0.017	-0.017	0.000	0.000	0.000	0.000
30	X	29	ILE	0	-0.050	-0.029	14.284	0.059	0.059	0.000	0.000	0.000	0.000
31	X	30	ILE	0	-0.015	-0.011	17.319	0.074	0.074	0.000	0.000	0.000	0.000
32	X	31	THR	0	-0.010	0.017	20.096	-0.018	-0.018	0.000	0.000	0.000	0.000
33	X	32	PHE	0	-0.019	-0.024	22.936	0.027	0.027	0.000	0.000	0.000	0.000
34	X	33	ASP	-1	-0.780	-0.896	25.613	-0.193	-0.193	0.000	0.000	0.000	0.000
35	X	34	GLY	0	0.079	0.053	28.808	0.012	0.012	0.000	0.000	0.000	0.000
36	X	35	LYS	1	0.865	0.938	30.687	0.135	0.135	0.000	0.000	0.000	0.000
37	X	36	ASP	-1	-0.996	-1.008	30.385	-0.138	-0.138	0.000	0.000	0.000	0.000
38	X	37	ILE	0	-0.047	-0.018	22.889	-0.012	-0.012	0.000	0.000	0.000	0.000
39	X	38	ARG	1	0.892	0.940	25.073	0.216	0.216	0.000	0.000	0.000	0.000
40	X	39	PRO	0	0.000	0.020	21.834	-0.027	-0.027	0.000	0.000	0.000	0.000
41	X	40	THR	0	-0.007	-0.022	19.295	0.025	0.025	0.000	0.000	0.000	0.000
42	X	41	ILE	0	0.013	0.007	15.297	-0.015	-0.015	0.000	0.000	0.000	0.000
43	X	42	PRO	0	0.026	-0.002	19.244	0.020	0.020	0.000	0.000	0.000	0.000
44	X	43	PHE	0	0.006	-0.001	14.320	0.048	0.048	0.000	0.000	0.000	0.000
45	X	44	MET	0	0.011	0.016	17.611	0.024	0.024	0.000	0.000	0.000	0.000
46	X	45	ILE	0	-0.033	-0.017	20.251	0.021	0.021	0.000	0.000	0.000	0.000
47	X	46	GLY	0	-0.014	-0.007	23.850	0.012	0.012	0.000	0.000	0.000	0.000
48	X	47	ASP	-1	-0.846	-0.925	21.464	-0.187	-0.187	0.000	0.000	0.000	0.000
49	X	48	GLU	-1	-0.930	-0.961	23.710	-0.092	-0.092	0.000	0.000	0.000	0.000
50	X	49	ILE	0	-0.051	-0.024	21.067	0.012	0.012	0.000	0.000	0.000	0.000
51	X	50	PHE	0	-0.036	-0.035	16.293	-0.003	-0.003	0.000	0.000	0.000	0.000
52	X	51	LEU	0	0.000	0.004	21.003	-0.007	-0.007	0.000	0.000	0.000	0.000
53	X	52	PRO	0	0.015	0.008	23.576	-0.002	-0.002	0.000	0.000	0.000	0.000
54	X	53	PHE	0	0.012	0.011	20.551	0.004	0.004	0.000	0.000	0.000	0.000
55	X	54	TYR	0	0.064	0.009	16.096	0.007	0.007	0.000	0.000	0.000	0.000
56	X	55	LYS	1	0.963	1.006	22.905	0.145	0.145	0.000	0.000	0.000	0.000
57	X	56	ASN	0	-0.011	0.005	26.434	0.012	0.012	0.000	0.000	0.000	0.000
58	X	57	VAL	0	0.037	0.024	22.177	0.006	0.006	0.000	0.000	0.000	0.000
59	X	58	PHE	0	0.003	-0.014	20.198	0.000	0.000	0.000	0.000	0.000	0.000
60	X	59	SER	0	-0.002	-0.014	25.746	0.005	0.005	0.000	0.000	0.000	0.000
61	X	60	GLU	-1	-0.913	-0.956	28.025	-0.098	-0.098	0.000	0.000	0.000	0.000
62	X	61	PHE	0	-0.047	-0.015	24.626	0.008	0.008	0.000	0.000	0.000	0.000
63	X	62	PHE	0	0.030	0.014	25.755	0.008	0.008	0.000	0.000	0.000	0.000
64	X	63	SER	0	-0.043	-0.011	30.059	0.012	0.012	0.000	0.000	0.000	0.000
65	X	64	LEU	0	-0.049	-0.025	31.617	0.011	0.011	0.000	0.000	0.000	0.000
66	X	65	PHE	0	-0.051	-0.009	30.908	0.005	0.005	0.000	0.000	0.000	0.000
67	X	66	ARG	1	0.897	0.948	32.794	0.095	0.095	0.000	0.000	0.000	0.000
68	X	67	ARG	1	0.938	0.980	35.554	0.111	0.111	0.000	0.000	0.000	0.000
69	X	68	VAL	0	-0.024	-0.018	37.099	0.007	0.007	0.000	0.000	0.000	0.000
70	X	69	PRO	0	-0.028	-0.022	39.505	-0.005	-0.005	0.000	0.000	0.000	0.000
71	X	70	THR	0	-0.018	-0.043	38.681	0.001	0.001	0.000	0.000	0.000	0.000
72	X	71	SER	0	-0.004	-0.001	40.566	0.003	0.003	0.000	0.000	0.000	0.000
73	X	72	THR	0	0.008	0.013	38.745	0.001	0.001	0.000	0.000	0.000	0.000
74	X	73	PRO	0	-0.017	0.017	40.566	-0.001	-0.001	0.000	0.000	0.000	0.000
75	X	74	TYR	0	-0.009	-0.012	32.111	0.000	0.000	0.000	0.000	0.000	0.000
76	X	75	GLU	-1	-0.876	-0.924	34.188	-0.123	-0.123	0.000	0.000	0.000	0.000
77	X	76	ASP	-1	-0.850	-0.921	28.570	-0.225	-0.225	0.000	0.000	0.000	0.000
78	X	77	LEU	0	-0.036	-0.024	28.643	0.001	0.001	0.000	0.000	0.000	0.000
79	X	78	THR	0	0.052	0.012	22.179	-0.005	-0.005	0.000	0.000	0.000	0.000
80	X	79	TYR	0	-0.108	-0.072	20.332	0.015	0.015	0.000	0.000	0.000	0.000
81	X	80	PHE	0	0.055	0.036	13.189	-0.003	-0.003	0.000	0.000	0.000	0.000
82	X	81	TYR	0	-0.001	-0.008	15.448	0.034	0.034	0.000	0.000	0.000	0.000
83	X	82	GLU	-1	-0.804	-0.902	9.764	-1.337	-1.337	0.000	0.000	0.000	0.000
84	X	83	CYS	0	-0.112	-0.030	10.557	0.052	0.052	0.000	0.000	0.000	0.000
85	X	84	ASP	-1	-0.790	-0.881	4.806	-2.298	-2.224	-0.001	-0.011	-0.062	0.000
86	X	85	TYR	0	-0.057	-0.029	5.012	0.714	0.714	0.000	0.000	0.000	0.000
87	X	86	THR	0	0.027	-0.033	2.479	-2.257	-0.269	3.861	-3.298	-2.551	-0.023
88	X	87	ASP	-1	-0.963	-0.981	3.401	1.072	0.682	0.033	0.269	0.088	0.000
89	X	88	ASN	0	-0.079	-0.045	5.993	-0.961	-0.961	0.000	0.000	0.000	0.000
90	X	89	LYS	1	0.983	1.008	6.775	-0.814	-0.814	0.000	0.000	0.000	0.000
91	X	90	SER	0	0.004	-0.003	7.177	-0.014	-0.014	0.000	0.000	0.000	0.000
92	X	91	THR	0	-0.077	-0.042	7.791	-0.020	-0.020	0.000	0.000	0.000	0.000
93	X	92	PHE	0	-0.013	-0.021	10.082	-0.099	-0.099	0.000	0.000	0.000	0.000
94	X	93	ASP	-1	-0.867	-0.922	12.350	-0.440	-0.440	0.000	0.000	0.000	0.000
95	X	94	GLN	0	-0.025	0.004	14.010	-0.035	-0.035	0.000	0.000	0.000	0.000
96	X	95	PHE	0	0.031	0.026	16.222	0.036	0.036	0.000	0.000	0.000	0.000
97	X	96	TYR	0	-0.014	-0.022	20.176	-0.003	-0.003	0.000	0.000	0.000	0.000
98	X	97	LEU	0	0.024	0.014	21.999	0.004	0.004	0.000	0.000	0.000	0.000
99	X	98	TYR	0	-0.045	-0.039	25.542	0.010	0.010	0.000	0.000	0.000	0.000
100	X	99	ASN	0	0.020	0.007	29.288	0.001	0.001	0.000	0.000	0.000	0.000
101	X	100	GLY	0	0.041	0.026	26.437	0.003	0.003	0.000	0.000	0.000	0.000
102	X	101	GLU	-1	-0.985	-0.983	26.033	-0.182	-0.182	0.000	0.000	0.000	0.000
103	X	102	GLU	-1	-0.906	-0.956	21.600	-0.278	-0.278	0.000	0.000	0.000	0.000
104	X	103	TYR	0	-0.124	-0.071	25.300	0.022	0.022	0.000	0.000	0.000	0.000
105	X	104	THR	0	0.046	0.009	24.165	-0.003	-0.003	0.000	0.000	0.000	0.000
106	X	105	VAL	0	-0.030	-0.011	26.826	0.010	0.010	0.000	0.000	0.000	0.000
107	X	106	LYS	1	0.975	0.984	28.860	0.101	0.101	0.000	0.000	0.000	0.000
108	X	107	THR	0	-0.018	-0.002	32.515	0.007	0.007	0.000	0.000	0.000	0.000
109	X	108	GLN	0	-0.002	-0.006	36.184	-0.002	-0.002	0.000	0.000	0.000	0.000
110	X	109	GLU	-1	-0.927	-0.962	38.541	-0.083	-0.083	0.000	0.000	0.000	0.000
111	X	110	ALA	0	-0.020	-0.009	38.222	-0.005	-0.005	0.000	0.000	0.000	0.000
112	X	111	THR	0	0.056	0.024	36.388	-0.002	-0.002	0.000	0.000	0.000	0.000
113	X	112	ASN	0	0.021	-0.001	34.262	0.002	0.002	0.000	0.000	0.000	0.000
114	X	113	LYS	1	1.018	1.033	31.193	0.135	0.135	0.000	0.000	0.000	0.000
115	X	114	ASN	0	0.033	0.020	31.215	-0.013	-0.013	0.000	0.000	0.000	0.000
116	X	115	MET	0	0.001	0.028	32.066	0.000	0.000	0.000	0.000	0.000	0.000
117	X	116	TRP	0	-0.005	-0.005	25.459	0.011	0.011	0.000	0.000	0.000	0.000
118	X	117	LEU	0	-0.020	0.015	26.285	-0.007	-0.007	0.000	0.000	0.000	0.000
119	X	118	THR	0	-0.094	-0.066	27.459	0.002	0.002	0.000	0.000	0.000	0.000
120	X	119	THR	0	-0.052	-0.050	29.239	0.003	0.003	0.000	0.000	0.000	0.000
121	X	120	SER	0	-0.003	-0.005	24.681	0.002	0.002	0.000	0.000	0.000	0.000
122	X	121	GLU	-1	-0.805	-0.885	21.149	-0.165	-0.165	0.000	0.000	0.000	0.000
123	X	122	PHE	0	-0.028	-0.029	23.599	0.005	0.005	0.000	0.000	0.000	0.000
124	X	123	ARG	1	0.794	0.888	26.240	0.163	0.163	0.000	0.000	0.000	0.000
125	X	124	LEU	0	0.021	0.015	19.455	0.007	0.007	0.000	0.000	0.000	0.000
126	X	125	LYS	1	0.902	0.934	18.902	0.184	0.184	0.000	0.000	0.000	0.000
127	X	126	LYS	1	0.860	0.968	23.001	0.107	0.107	0.000	0.000	0.000	0.000
128	X	127	TRP	0	-0.044	-0.034	24.664	0.011	0.011	0.000	0.000	0.000	0.000
129	X	128	PHE	0	0.002	-0.011	15.707	-0.007	-0.007	0.000	0.000	0.000	0.000
130	X	129	ASP	-1	-0.831	-0.901	19.186	-0.111	-0.111	0.000	0.000	0.000	0.000
131	X	130	GLY	0	0.023	-0.002	15.497	-0.032	-0.032	0.000	0.000	0.000	0.000
132	X	131	GLU	-1	-0.902	-0.967	14.357	-0.044	-0.044	0.000	0.000	0.000	0.000
133	X	132	ASP	-1	-0.845	-0.912	15.216	-0.097	-0.097	0.000	0.000	0.000	0.000
134	X	134	ILE	0	0.042	0.016	9.146	-0.084	-0.084	0.000	0.000	0.000	0.000
135	X	135	MET	0	-0.008	-0.002	10.918	0.012	0.012	0.000	0.000	0.000	0.000
136	X	136	HIS	1	0.849	0.923	13.247	0.243	0.243	0.000	0.000	0.000	0.000
137	X	137	LEU	0	0.012	0.026	6.435	0.048	0.048	0.000	0.000	0.000	0.000
138	X	138	ARG	1	0.946	0.969	7.894	-0.689	-0.689	0.000	0.000	0.000	0.000
139	X	139	SER	0	-0.055	-0.035	9.752	0.087	0.087	0.000	0.000	0.000	0.000
140	X	140	LEU	0	-0.032	-0.019	11.973	0.037	0.037	0.000	0.000	0.000	0.000
141	X	141	VAL	0	-0.009	0.004	6.881	-0.022	-0.022	0.000	0.000	0.000	0.000
142	X	142	ARG	1	0.980	0.991	10.120	-0.172	-0.172	0.000	0.000	0.000	0.000
143	X	143	LYS	1	0.939	0.993	12.535	0.206	0.206	0.000	0.000	0.000	0.000
144	X	144	MET	0	-0.041	-0.025	9.433	0.049	0.049	0.000	0.000	0.000	0.000
145	X	145	GLU	-1	-1.000	-1.006	8.832	0.217	0.217	0.000	0.000	0.000	0.000
146	X	146	ASP	-1	-0.922	-0.958	13.306	0.124	0.124	0.000	0.000	0.000	0.000
147	X	147	SER	0	-0.064	-0.004	16.526	0.014	0.014	0.000	0.000	0.000	0.000
148	X	148	LYS	1	0.931	0.956	18.551	0.074	0.074	0.000	0.000	0.000	0.000
149	X	149	ARG	1	0.944	0.971	13.929	0.231	0.231	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:0:GLY)