FMO DATABASE

FMODB ID: 4323N

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	OptAll
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	-1574354.432174
FMO2-HF: Nuclear repulsion	1511177.317469
FMO2-HF: Total energy	-63177.114705
FMO2-MP2: Total energy	-63360.751156

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.
-5.181	-3.748	5.117	-3.291	-3.26	-0.017

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 : -0.015 / q_NPA : -0.022

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	0.845	0.895	3.856	2.203	3.160	-0.011	-0.439	-0.507	0.001
4	X	3	LEU	0	-0.034	-0.019	6.898	0.164	0.164	0.000	0.000	0.000	0.000
5	X	4	ALA	0	0.010	0.019	10.644	0.096	0.096	0.000	0.000	0.000	0.000
6	X	5	PHE	0	-0.030	-0.018	13.103	0.027	0.027	0.000	0.000	0.000	0.000
7	X	6	ASN	0	0.015	0.005	16.927	0.014	0.014	0.000	0.000	0.000	0.000
8	X	7	PHE	0	-0.002	-0.005	19.579	0.019	0.019	0.000	0.000	0.000	0.000
9	X	8	ASN	0	0.019	0.012	22.633	0.007	0.007	0.000	0.000	0.000	0.000
10	X	9	LEU	0	-0.053	-0.025	25.858	0.008	0.008	0.000	0.000	0.000	0.000
11	X	10	GLU	-1	-0.813	-0.882	29.568	-0.136	-0.136	0.000	0.000	0.000	0.000
12	X	11	ILE	0	-0.031	-0.026	32.402	0.006	0.006	0.000	0.000	0.000	0.000
13	X	12	ASN	0	-0.022	-0.016	35.421	0.001	0.001	0.000	0.000	0.000	0.000
14	X	13	GLY	0	0.037	0.013	38.552	0.004	0.004	0.000	0.000	0.000	0.000
15	X	14	SER	0	-0.047	-0.045	40.848	0.001	0.001	0.000	0.000	0.000	0.000
16	X	15	ASP	-1	-0.863	-0.897	39.298	-0.069	-0.069	0.000	0.000	0.000	0.000
17	X	16	THR	0	-0.021	-0.025	34.081	0.000	0.000	0.000	0.000	0.000	0.000
18	X	17	HIS	0	0.004	0.039	30.545	0.008	0.008	0.000	0.000	0.000	0.000
19	X	18	SER	0	-0.007	-0.020	29.180	0.002	0.002	0.000	0.000	0.000	0.000
20	X	19	THR	0	0.001	0.002	25.636	-0.003	-0.003	0.000	0.000	0.000	0.000
21	X	20	VAL	0	-0.009	-0.007	20.695	0.000	0.000	0.000	0.000	0.000	0.000
22	X	21	ASP	-1	-0.791	-0.849	19.235	-0.287	-0.287	0.000	0.000	0.000	0.000
23	X	22	VAL	0	-0.013	-0.017	15.452	-0.004	-0.004	0.000	0.000	0.000	0.000
24	X	23	TYR	0	-0.008	-0.023	13.300	0.015	0.015	0.000	0.000	0.000	0.000
25	X	24	LEU	0	-0.005	-0.018	9.942	0.019	0.019	0.000	0.000	0.000	0.000
26	X	25	ASP	-1	-0.808	-0.903	6.415	-2.748	-2.748	0.000	0.000	0.000	0.000
27	X	26	ASP	-1	-0.891	-0.940	8.640	-1.147	-1.147	0.000	0.000	0.000	0.000
28	X	27	SER	0	-0.055	-0.012	11.380	0.220	0.220	0.000	0.000	0.000	0.000
29	X	28	GLN	0	-0.034	-0.022	14.021	-0.001	-0.001	0.000	0.000	0.000	0.000
30	X	29	ILE	0	-0.037	-0.020	14.544	0.040	0.040	0.000	0.000	0.000	0.000
31	X	30	ILE	0	-0.015	-0.017	17.460	0.057	0.057	0.000	0.000	0.000	0.000
32	X	31	THR	0	-0.004	0.005	20.168	-0.016	-0.016	0.000	0.000	0.000	0.000
33	X	32	PHE	0	0.000	-0.006	22.948	0.021	0.021	0.000	0.000	0.000	0.000
34	X	33	ASP	-1	-0.763	-0.851	25.910	-0.134	-0.134	0.000	0.000	0.000	0.000
35	X	34	GLY	0	0.096	0.048	29.198	0.007	0.007	0.000	0.000	0.000	0.000
36	X	35	LYS	1	0.826	0.911	31.043	0.098	0.098	0.000	0.000	0.000	0.000
37	X	36	ASP	-1	-0.901	-0.964	30.605	-0.090	-0.090	0.000	0.000	0.000	0.000
38	X	37	ILE	0	-0.028	0.000	23.092	-0.008	-0.008	0.000	0.000	0.000	0.000
39	X	38	ARG	1	0.823	0.889	25.329	0.159	0.159	0.000	0.000	0.000	0.000
40	X	39	PRO	0	0.003	0.018	22.044	-0.019	-0.019	0.000	0.000	0.000	0.000
41	X	40	THR	0	-0.023	-0.029	19.650	0.020	0.020	0.000	0.000	0.000	0.000
42	X	41	ILE	0	0.016	0.018	15.776	-0.009	-0.009	0.000	0.000	0.000	0.000
43	X	42	PRO	0	0.021	-0.008	19.714	0.018	0.018	0.000	0.000	0.000	0.000
44	X	43	PHE	0	0.018	0.003	14.407	0.042	0.042	0.000	0.000	0.000	0.000
45	X	44	MET	0	-0.002	0.012	18.108	0.021	0.021	0.000	0.000	0.000	0.000
46	X	45	ILE	0	-0.035	-0.018	20.780	0.015	0.015	0.000	0.000	0.000	0.000
47	X	46	GLY	0	-0.005	-0.002	24.472	0.009	0.009	0.000	0.000	0.000	0.000
48	X	47	ASP	-1	-0.809	-0.899	21.587	-0.111	-0.111	0.000	0.000	0.000	0.000
49	X	48	GLU	-1	-0.935	-0.969	24.132	-0.056	-0.056	0.000	0.000	0.000	0.000
50	X	49	ILE	0	-0.033	-0.014	21.474	0.009	0.009	0.000	0.000	0.000	0.000
51	X	50	PHE	0	-0.006	-0.025	17.225	-0.003	-0.003	0.000	0.000	0.000	0.000
52	X	51	LEU	0	0.008	0.018	21.284	-0.008	-0.008	0.000	0.000	0.000	0.000
53	X	52	PRO	0	0.022	0.010	23.877	-0.001	-0.001	0.000	0.000	0.000	0.000
54	X	53	PHE	0	0.004	0.014	20.545	0.001	0.001	0.000	0.000	0.000	0.000
55	X	54	TYR	0	0.051	0.013	16.237	0.009	0.009	0.000	0.000	0.000	0.000
56	X	55	LYS	1	0.884	0.955	23.094	0.099	0.099	0.000	0.000	0.000	0.000
57	X	56	ASN	0	-0.015	0.013	26.684	0.008	0.008	0.000	0.000	0.000	0.000
58	X	57	VAL	0	0.032	0.011	22.397	0.004	0.004	0.000	0.000	0.000	0.000
59	X	58	PHE	0	0.014	-0.006	20.476	-0.001	-0.001	0.000	0.000	0.000	0.000
60	X	59	SER	0	-0.001	-0.012	26.037	0.004	0.004	0.000	0.000	0.000	0.000
61	X	60	GLU	-1	-0.861	-0.922	28.340	-0.055	-0.055	0.000	0.000	0.000	0.000
62	X	61	PHE	0	-0.033	-0.006	24.601	0.004	0.004	0.000	0.000	0.000	0.000
63	X	62	PHE	0	0.038	0.019	25.988	0.003	0.003	0.000	0.000	0.000	0.000
64	X	63	SER	0	-0.030	-0.023	30.408	0.008	0.008	0.000	0.000	0.000	0.000
65	X	64	LEU	0	-0.042	-0.019	31.555	0.008	0.008	0.000	0.000	0.000	0.000
66	X	65	PHE	0	-0.012	0.010	31.141	0.003	0.003	0.000	0.000	0.000	0.000
67	X	66	ARG	1	0.792	0.880	32.965	0.064	0.064	0.000	0.000	0.000	0.000
68	X	67	ARG	1	0.880	0.940	35.285	0.079	0.079	0.000	0.000	0.000	0.000
69	X	68	VAL	0	-0.003	0.006	36.809	0.005	0.005	0.000	0.000	0.000	0.000
70	X	69	PRO	0	-0.025	-0.017	39.272	-0.004	-0.004	0.000	0.000	0.000	0.000
71	X	70	THR	0	0.012	0.004	38.342	0.001	0.001	0.000	0.000	0.000	0.000
72	X	71	SER	0	-0.015	-0.010	40.314	0.001	0.001	0.000	0.000	0.000	0.000
73	X	72	THR	0	-0.018	0.000	38.800	0.001	0.001	0.000	0.000	0.000	0.000
74	X	73	PRO	0	-0.005	-0.010	40.693	0.000	0.000	0.000	0.000	0.000	0.000
75	X	74	TYR	0	-0.072	-0.070	32.168	0.000	0.000	0.000	0.000	0.000	0.000
76	X	75	GLU	-1	-0.833	-0.877	34.092	-0.083	-0.083	0.000	0.000	0.000	0.000
77	X	76	ASP	-1	-0.863	-0.932	28.268	-0.158	-0.158	0.000	0.000	0.000	0.000
78	X	77	LEU	0	-0.037	-0.016	28.617	0.005	0.005	0.000	0.000	0.000	0.000
79	X	78	THR	0	0.079	0.036	21.972	-0.001	-0.001	0.000	0.000	0.000	0.000
80	X	79	TYR	0	-0.111	-0.062	20.570	0.013	0.013	0.000	0.000	0.000	0.000
81	X	80	PHE	0	0.041	0.030	12.913	-0.004	-0.004	0.000	0.000	0.000	0.000
82	X	81	TYR	0	-0.059	-0.053	16.458	0.034	0.034	0.000	0.000	0.000	0.000
83	X	82	GLU	-1	-0.789	-0.886	9.055	-0.987	-0.987	0.000	0.000	0.000	0.000
84	X	83	CYS	0	-0.048	0.000	10.539	0.063	0.063	0.000	0.000	0.000	0.000
85	X	84	ASP	-1	-0.771	-0.850	5.067	-1.089	-1.018	-0.001	-0.004	-0.066	0.000
86	X	85	TYR	0	-0.045	-0.040	4.619	0.493	0.597	-0.001	-0.031	-0.072	0.000
87	X	86	THR	0	0.030	-0.009	2.127	-1.582	-0.283	5.045	-3.755	-2.589	-0.017
88	X	87	ASP	-1	-0.896	-0.949	2.994	1.505	0.507	0.085	0.938	-0.026	-0.001
89	X	88	ASN	0	-0.062	-0.041	5.691	-0.818	-0.818	0.000	0.000	0.000	0.000
90	X	89	LYS	1	0.865	0.954	6.825	-1.043	-1.043	0.000	0.000	0.000	0.000
91	X	90	SER	0	0.014	0.003	6.845	0.098	0.098	0.000	0.000	0.000	0.000
92	X	91	THR	0	-0.047	-0.040	6.921	0.147	0.147	0.000	0.000	0.000	0.000
93	X	92	PHE	0	-0.040	-0.016	9.598	-0.074	-0.074	0.000	0.000	0.000	0.000
94	X	93	ASP	-1	-0.843	-0.912	12.132	-0.290	-0.290	0.000	0.000	0.000	0.000
95	X	94	GLN	0	-0.060	-0.045	14.023	-0.013	-0.013	0.000	0.000	0.000	0.000
96	X	95	PHE	0	0.041	0.034	16.142	0.026	0.026	0.000	0.000	0.000	0.000
97	X	96	TYR	0	-0.006	-0.010	20.128	-0.002	-0.002	0.000	0.000	0.000	0.000
98	X	97	LEU	0	0.001	0.007	22.095	0.003	0.003	0.000	0.000	0.000	0.000
99	X	98	TYR	0	-0.077	-0.078	25.513	0.008	0.008	0.000	0.000	0.000	0.000
100	X	99	ASN	0	0.009	0.001	29.265	0.001	0.001	0.000	0.000	0.000	0.000
101	X	100	GLY	0	0.043	0.031	26.250	0.001	0.001	0.000	0.000	0.000	0.000
102	X	101	GLU	-1	-0.928	-0.966	26.028	-0.117	-0.117	0.000	0.000	0.000	0.000
103	X	102	GLU	-1	-0.916	-0.964	21.346	-0.190	-0.190	0.000	0.000	0.000	0.000
104	X	103	TYR	0	-0.123	-0.084	25.177	0.015	0.015	0.000	0.000	0.000	0.000
105	X	104	THR	0	0.045	0.009	23.805	-0.001	-0.001	0.000	0.000	0.000	0.000
106	X	105	VAL	0	-0.029	-0.008	26.696	0.008	0.008	0.000	0.000	0.000	0.000
107	X	106	LYS	1	0.932	0.981	28.191	0.067	0.067	0.000	0.000	0.000	0.000
108	X	107	THR	0	-0.007	-0.010	32.332	0.004	0.004	0.000	0.000	0.000	0.000
109	X	108	GLN	0	0.003	-0.001	36.097	-0.001	-0.001	0.000	0.000	0.000	0.000
110	X	109	GLU	-1	-0.889	-0.930	38.463	-0.058	-0.058	0.000	0.000	0.000	0.000
111	X	110	ALA	0	-0.009	0.001	38.247	-0.003	-0.003	0.000	0.000	0.000	0.000
112	X	111	THR	0	0.009	-0.015	37.108	-0.001	-0.001	0.000	0.000	0.000	0.000
113	X	112	ASN	0	-0.012	-0.027	34.255	0.001	0.001	0.000	0.000	0.000	0.000
114	X	113	LYS	1	0.920	0.995	30.920	0.099	0.099	0.000	0.000	0.000	0.000
115	X	114	ASN	0	0.066	0.043	31.324	-0.008	-0.008	0.000	0.000	0.000	0.000
116	X	115	MET	0	0.004	0.019	32.082	0.000	0.000	0.000	0.000	0.000	0.000
117	X	116	TRP	0	0.009	-0.016	25.580	0.009	0.009	0.000	0.000	0.000	0.000
118	X	117	LEU	0	0.014	0.033	26.139	-0.003	-0.003	0.000	0.000	0.000	0.000
119	X	118	THR	0	-0.106	-0.075	27.780	0.005	0.005	0.000	0.000	0.000	0.000
120	X	119	THR	0	-0.051	-0.044	29.291	0.003	0.003	0.000	0.000	0.000	0.000
121	X	120	SER	0	-0.002	-0.010	25.279	0.004	0.004	0.000	0.000	0.000	0.000
122	X	121	GLU	-1	-0.756	-0.827	20.491	-0.100	-0.100	0.000	0.000	0.000	0.000
123	X	122	PHE	0	-0.038	-0.026	23.576	0.004	0.004	0.000	0.000	0.000	0.000
124	X	123	ARG	1	0.786	0.896	26.145	0.110	0.110	0.000	0.000	0.000	0.000
125	X	124	LEU	0	0.024	0.020	19.761	0.006	0.006	0.000	0.000	0.000	0.000
126	X	125	LYS	1	0.870	0.908	18.108	0.112	0.112	0.000	0.000	0.000	0.000
127	X	126	LYS	1	0.834	0.956	22.917	0.067	0.067	0.000	0.000	0.000	0.000
128	X	127	TRP	0	-0.063	-0.050	24.479	0.007	0.007	0.000	0.000	0.000	0.000
129	X	128	PHE	0	-0.014	-0.015	15.614	-0.005	-0.005	0.000	0.000	0.000	0.000
130	X	129	ASP	-1	-0.781	-0.878	18.727	-0.043	-0.043	0.000	0.000	0.000	0.000
131	X	130	GLY	0	0.041	0.027	15.324	-0.038	-0.038	0.000	0.000	0.000	0.000
132	X	131	GLU	-1	-0.899	-0.963	14.110	0.012	0.012	0.000	0.000	0.000	0.000
133	X	132	ASP	-1	-0.803	-0.903	15.165	-0.056	-0.056	0.000	0.000	0.000	0.000
134	X	134	ILE	0	0.034	0.004	8.895	-0.041	-0.041	0.000	0.000	0.000	0.000
135	X	135	MET	0	-0.030	-0.014	11.183	0.028	0.028	0.000	0.000	0.000	0.000
136	X	136	HIS	1	0.814	0.891	13.621	0.129	0.129	0.000	0.000	0.000	0.000
137	X	137	LEU	0	-0.002	0.017	6.446	0.030	0.030	0.000	0.000	0.000	0.000
138	X	138	ARG	1	0.940	0.968	8.438	-0.721	-0.721	0.000	0.000	0.000	0.000
139	X	139	SER	0	-0.034	-0.028	10.355	0.054	0.054	0.000	0.000	0.000	0.000
140	X	140	LEU	0	-0.032	-0.016	12.581	0.021	0.021	0.000	0.000	0.000	0.000
141	X	141	VAL	0	-0.009	0.005	7.455	-0.029	-0.029	0.000	0.000	0.000	0.000
142	X	142	ARG	1	0.860	0.901	10.692	-0.183	-0.183	0.000	0.000	0.000	0.000
143	X	143	LYS	1	0.824	0.921	13.328	0.137	0.137	0.000	0.000	0.000	0.000
144	X	144	MET	0	-0.038	-0.011	10.035	0.046	0.046	0.000	0.000	0.000	0.000
145	X	145	GLU	-1	-0.915	-0.967	8.632	0.134	0.134	0.000	0.000	0.000	0.000
146	X	146	ASP	-1	-0.815	-0.884	13.517	0.149	0.149	0.000	0.000	0.000	0.000
147	X	147	SER	0	-0.037	0.008	17.035	0.005	0.005	0.000	0.000	0.000	0.000
148	X	148	LYS	1	0.949	0.962	18.935	0.039	0.039	0.000	0.000	0.000	0.000
149	X	149	ARG	1	0.873	0.941	14.511	0.137	0.137	0.000	0.000	0.000	0.000

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