FMO DATABASE

FMODB ID: 98812

Calculation Name: 1XFS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XFS

Chain ID: A

ChEMBL ID:

UniProt ID: Q82XK1

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:

Apendix: None

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	154
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1536655.702233
FMO2-HF: Nuclear repulsion	1474162.628983
FMO2-HF: Total energy	-62493.07325
FMO2-MP2: Total energy	-62672.866101

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-9.184	-2.706	7.33	-4.801	-9.008	-0.029

Interaction energy analysis for fragmet #1(A:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.017

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	8	ALA	0	-0.023	-0.027	3.773	-0.066	1.863	-0.002	-0.777	-1.151	0.002
4	A	9	GLU	-1	-0.835	-0.913	4.606	-0.550	-0.378	-0.001	-0.009	-0.162	0.000
5	A	10	LEU	0	-0.041	-0.007	6.245	0.631	0.631	0.000	0.000	0.000	0.000
6	A	11	ASP	-1	-0.794	-0.903	2.600	-8.939	-5.766	3.507	-3.066	-3.613	-0.034
7	A	12	LEU	0	-0.044	-0.006	4.209	-0.156	0.022	0.001	-0.037	-0.142	0.000
8	A	13	MET	0	-0.020	-0.019	2.502	-0.878	0.105	2.097	-0.538	-2.542	0.002
9	A	14	LEU	0	0.000	0.016	4.437	-0.267	-0.225	-0.001	-0.016	-0.025	0.000
10	A	15	LYS	1	0.886	0.933	7.888	-0.519	-0.519	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.846	0.906	9.689	-0.409	-0.409	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.776	-0.862	13.464	0.642	0.642	0.000	0.000	0.000	0.000
13	A	18	LEU	0	0.027	0.020	15.840	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	19	ALA	0	-0.015	0.004	19.219	0.009	0.009	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.008	-0.015	21.399	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.019	0.020	21.570	0.030	0.030	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.072	0.024	18.049	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	23	ASN	0	0.071	0.043	20.583	0.012	0.012	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.031	-0.018	23.289	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.011	-0.004	17.089	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	26	TRP	0	-0.021	-0.011	16.158	0.018	0.018	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.850	0.899	20.123	-0.197	-0.197	0.000	0.000	0.000	0.000
23	A	28	GLY	0	0.002	0.001	21.746	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.035	-0.016	15.284	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	30	THR	0	-0.004	-0.019	19.013	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.773	-0.846	21.563	0.161	0.161	0.000	0.000	0.000	0.000
27	A	32	PRO	0	0.013	-0.011	24.956	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.841	-0.910	26.164	0.094	0.094	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.010	-0.002	24.741	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.040	0.017	19.717	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	36	LYS	1	0.792	0.883	23.147	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.818	0.914	25.591	-0.132	-0.132	0.000	0.000	0.000	0.000
33	A	38	TRP	0	-0.058	-0.034	16.377	0.000	0.000	0.000	0.000	0.000	0.000
34	A	39	PHE	0	0.002	-0.002	16.389	0.001	0.001	0.000	0.000	0.000	0.000
35	A	40	VAL	0	0.039	0.025	18.743	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	41	PRO	0	-0.003	0.022	18.575	0.008	0.008	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.874	0.926	21.077	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	43	PRO	0	-0.039	-0.024	24.363	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	44	TRP	0	0.017	0.009	22.901	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.021	-0.013	25.275	0.010	0.010	0.000	0.000	0.000	0.000
41	A	46	ILE	0	0.007	-0.004	22.236	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	47	SER	0	-0.035	-0.015	26.670	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.849	-0.934	28.270	0.063	0.063	0.000	0.000	0.000	0.000
44	A	49	CYS	0	-0.056	-0.018	23.847	0.007	0.007	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.895	0.958	25.758	-0.078	-0.078	0.000	0.000	0.000	0.000
46	A	51	VAL	0	0.035	0.020	22.533	0.001	0.001	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.821	-0.886	24.316	0.112	0.112	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.043	0.021	20.392	0.002	0.002	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.780	0.873	22.978	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	55	PRO	0	0.023	0.005	20.142	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	56	GLY	0	0.001	-0.006	20.628	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	57	GLY	0	-0.005	-0.005	22.214	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.878	-0.937	21.822	0.064	0.064	0.000	0.000	0.000	0.000
54	A	59	PHE	0	-0.010	-0.005	17.180	0.010	0.010	0.000	0.000	0.000	0.000
55	A	60	TYR	0	-0.019	-0.018	21.505	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	61	THR	0	-0.015	-0.029	22.143	0.018	0.018	0.000	0.000	0.000	0.000
57	A	62	VAL	0	-0.023	-0.003	24.522	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	63	MET	0	0.021	0.025	20.126	0.006	0.006	0.000	0.000	0.000	0.000
59	A	64	GLN	0	-0.019	0.002	24.966	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.700	-0.823	26.076	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	66	PRO	0	-0.029	-0.037	26.691	0.005	0.005	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.957	-0.970	29.531	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	68	GLY	0	-0.032	-0.015	30.871	0.001	0.001	0.000	0.000	0.000	0.000
64	A	69	ASN	0	-0.106	-0.054	28.824	0.003	0.003	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.845	0.893	28.618	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	71	PHE	0	-0.002	-0.005	24.570	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	72	PRO	0	-0.015	-0.005	25.257	0.010	0.010	0.000	0.000	0.000	0.000
68	A	73	ASN	0	0.021	0.014	21.131	0.000	0.000	0.000	0.000	0.000	0.000
69	A	74	SER	0	-0.021	-0.017	22.410	0.015	0.015	0.000	0.000	0.000	0.000
70	A	75	GLY	0	0.061	0.034	19.086	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	76	CYS	0	-0.110	-0.029	18.369	0.003	0.003	0.000	0.000	0.000	0.000
72	A	77	PHE	0	0.056	0.022	17.239	0.016	0.016	0.000	0.000	0.000	0.000
73	A	78	LEU	0	-0.050	-0.033	13.539	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.802	-0.863	13.929	0.801	0.801	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.019	-0.008	16.354	0.014	0.014	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.026	-0.030	16.556	-0.060	-0.060	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.818	-0.918	17.774	0.367	0.367	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.918	-0.977	19.046	0.350	0.350	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.785	0.906	12.632	-1.004	-1.004	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.749	0.825	10.930	-1.022	-1.022	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.006	0.019	13.035	-0.103	-0.103	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.006	0.006	11.056	0.085	0.085	0.000	0.000	0.000	0.000
83	A	88	TRP	0	0.045	0.011	12.850	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	89	THR	0	-0.022	-0.014	12.862	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	90	SER	0	0.065	0.030	14.670	0.004	0.004	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.004	0.004	15.294	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	92	LEU	0	-0.045	-0.020	17.166	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	93	VAL	0	0.016	-0.001	19.465	0.014	0.014	0.000	0.000	0.000	0.000
89	A	94	LYS	1	0.871	0.918	22.224	-0.066	-0.066	0.000	0.000	0.000	0.000
90	A	95	ASN	0	-0.032	-0.021	24.691	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	96	TYR	0	0.055	0.027	19.732	0.000	0.000	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.954	1.003	22.449	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	98	PRO	0	0.016	-0.004	21.696	0.004	0.004	0.000	0.000	0.000	0.000
94	A	99	ALA	0	0.006	0.015	20.619	0.010	0.010	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.020	-0.013	22.509	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	101	PRO	0	-0.005	0.009	22.855	0.000	0.000	0.000	0.000	0.000	0.000
97	A	113	VAL	0	-0.048	-0.028	14.825	0.010	0.010	0.000	0.000	0.000	0.000
98	A	114	MET	0	0.010	0.006	10.511	-0.064	-0.064	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.011	-0.005	9.603	0.077	0.077	0.000	0.000	0.000	0.000
100	A	116	ALA	0	-0.001	0.028	8.543	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	117	VAL	0	0.024	-0.007	6.794	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	118	ILE	0	-0.019	0.000	7.716	0.181	0.181	0.000	0.000	0.000	0.000
103	A	119	GLU	-1	-0.781	-0.877	8.276	1.395	1.395	0.000	0.000	0.000	0.000
104	A	120	LEU	0	-0.028	-0.005	10.568	-0.080	-0.080	0.000	0.000	0.000	0.000
105	A	121	GLN	0	0.041	0.012	13.742	0.019	0.019	0.000	0.000	0.000	0.000
106	A	122	PRO	0	0.033	0.030	15.747	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	123	THR	0	-0.004	-0.017	18.026	0.018	0.018	0.000	0.000	0.000	0.000
108	A	124	SER	0	-0.004	-0.013	20.656	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	125	SER	0	-0.032	-0.014	22.742	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	126	GLY	0	-0.010	-0.004	21.931	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	127	THR	0	-0.012	-0.013	16.247	0.019	0.019	0.000	0.000	0.000	0.000
112	A	128	ARG	1	0.792	0.886	12.557	-0.644	-0.644	0.000	0.000	0.000	0.000
113	A	129	TYR	0	0.041	0.010	11.443	0.054	0.054	0.000	0.000	0.000	0.000
114	A	130	THR	0	-0.003	-0.016	6.025	0.003	0.003	0.000	0.000	0.000	0.000
115	A	131	ALA	0	0.020	0.017	7.723	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	132	CYS	0	-0.020	-0.001	2.829	-0.209	-0.436	1.729	-0.333	-1.170	0.001
117	A	133	ALA	0	0.022	0.011	5.123	-0.103	-0.103	0.000	0.000	0.000	0.000
118	A	134	MET	0	0.017	0.013	3.852	-0.075	0.153	0.000	-0.025	-0.203	0.000
119	A	135	HIS	0	-0.008	-0.012	6.531	0.465	0.465	0.000	0.000	0.000	0.000
120	A	136	ASN	0	-0.023	-0.018	9.518	-0.193	-0.193	0.000	0.000	0.000	0.000
121	A	137	THR	0	0.011	-0.005	12.073	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	138	PRO	0	0.063	0.035	10.981	0.040	0.040	0.000	0.000	0.000	0.000
123	A	139	GLY	0	-0.009	0.007	12.004	0.062	0.062	0.000	0.000	0.000	0.000
124	A	140	GLN	0	0.027	0.018	13.233	0.070	0.070	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.764	0.878	6.956	1.252	1.252	0.000	0.000	0.000	0.000
126	A	142	LYS	1	0.831	0.912	10.248	0.508	0.508	0.000	0.000	0.000	0.000
127	A	143	LEU	0	0.024	0.006	12.661	0.070	0.070	0.000	0.000	0.000	0.000
128	A	144	HIS	0	-0.024	-0.027	10.053	0.129	0.129	0.000	0.000	0.000	0.000
129	A	145	GLU	-1	-0.792	-0.893	10.298	-0.568	-0.568	0.000	0.000	0.000	0.000
130	A	146	GLU	-1	-0.921	-0.966	12.430	-0.255	-0.255	0.000	0.000	0.000	0.000
131	A	147	MET	0	-0.063	-0.018	15.430	0.038	0.038	0.000	0.000	0.000	0.000
132	A	148	GLY	0	0.055	0.034	15.438	0.031	0.031	0.000	0.000	0.000	0.000
133	A	149	PHE	0	-0.050	-0.019	7.176	0.020	0.020	0.000	0.000	0.000	0.000
134	A	150	HIS	0	-0.015	-0.014	10.128	0.033	0.033	0.000	0.000	0.000	0.000
135	A	151	GLU	-1	-0.894	-0.943	11.994	0.039	0.039	0.000	0.000	0.000	0.000
136	A	152	GLY	0	0.047	0.034	15.431	0.029	0.029	0.000	0.000	0.000	0.000
137	A	153	TRP	0	0.027	0.005	10.467	0.063	0.063	0.000	0.000	0.000	0.000
138	A	154	GLY	0	0.034	0.018	13.599	0.046	0.046	0.000	0.000	0.000	0.000
139	A	155	THR	0	-0.049	-0.033	14.616	0.019	0.019	0.000	0.000	0.000	0.000
140	A	156	THR	0	-0.055	-0.031	15.549	0.017	0.017	0.000	0.000	0.000	0.000
141	A	157	ILE	0	0.004	-0.006	13.353	0.014	0.014	0.000	0.000	0.000	0.000
142	A	158	THR	0	-0.002	0.001	16.800	0.016	0.016	0.000	0.000	0.000	0.000
143	A	159	GLN	0	-0.029	-0.013	19.944	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	160	LEU	0	0.018	0.019	17.097	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.814	-0.910	19.883	0.254	0.254	0.000	0.000	0.000	0.000
146	A	162	GLU	-1	-0.908	-0.940	21.693	0.109	0.109	0.000	0.000	0.000	0.000
147	A	163	LEU	0	0.010	0.007	23.972	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	164	LEU	0	-0.018	-0.010	21.400	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	165	LYS	1	0.818	0.914	23.251	-0.208	-0.208	0.000	0.000	0.000	0.000
150	A	166	GLN	0	-0.031	-0.013	27.446	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	167	GLU	-1	-0.818	-0.908	28.269	0.122	0.122	0.000	0.000	0.000	0.000
152	A	168	LYS	1	0.923	0.984	28.483	-0.174	-0.174	0.000	0.000	0.000	0.000
153	A	169	ALA	0	-0.052	-0.025	30.096	0.002	0.002	0.000	0.000	0.000	0.000
154	A	170	TYR	0	-0.074	-0.036	31.348	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ILE)