FMO DATABASE

FMODB ID: J3459

Calculation Name: 1FS0-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FS0

Chain ID: E

ChEMBL ID:

UniProt ID: P0A6E6

Base Structure: X-ray

Registration Date: 2023-03-13

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-902939.748764
FMO2-HF: Nuclear repulsion	852076.308833
FMO2-HF: Total energy	-50863.439931
FMO2-MP2: Total energy	-51011.577486

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(E:1:ALA)

Summations of interaction energy for fragment #1(E:1:ALA)

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.
-2.153	0.74	2.271	-2.746	-2.418	-0.002

Interaction energy analysis for fragmet #1(E:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / 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	E	3	THR	0	0.016	-0.024	3.823	-0.020	2.415	-0.005	-1.377	-1.053	0.003
4	E	4	TYR	0	-0.091	-0.056	3.813	-1.776	-1.555	0.001	-0.123	-0.099	-0.001
5	E	5	HIS	0	-0.046	-0.021	6.346	-0.092	-0.092	0.000	0.000	0.000	0.000
6	E	6	LEU	0	-0.005	0.006	9.885	0.138	0.138	0.000	0.000	0.000	0.000
7	E	7	ASP	-1	-0.744	-0.845	13.030	-0.303	-0.303	0.000	0.000	0.000	0.000
8	E	8	VAL	0	-0.022	-0.009	16.582	0.038	0.038	0.000	0.000	0.000	0.000
9	E	9	VAL	0	0.008	0.001	19.652	-0.010	-0.010	0.000	0.000	0.000	0.000
10	E	10	SER	0	0.063	0.031	22.814	0.012	0.012	0.000	0.000	0.000	0.000
11	E	11	ALA	0	-0.022	-0.018	26.323	-0.002	-0.002	0.000	0.000	0.000	0.000
12	E	12	GLU	-1	-0.901	-0.922	29.159	-0.056	-0.056	0.000	0.000	0.000	0.000
13	E	13	GLN	0	-0.027	-0.015	27.179	-0.012	-0.012	0.000	0.000	0.000	0.000
14	E	14	GLN	0	-0.014	-0.006	21.586	0.009	0.009	0.000	0.000	0.000	0.000
15	E	15	MET	0	-0.041	-0.020	22.765	0.001	0.001	0.000	0.000	0.000	0.000
16	E	16	PHE	0	-0.004	-0.016	14.510	-0.010	-0.010	0.000	0.000	0.000	0.000
17	E	17	SER	0	-0.044	-0.035	16.590	0.013	0.013	0.000	0.000	0.000	0.000
18	E	18	GLY	0	-0.008	0.000	14.026	0.003	0.003	0.000	0.000	0.000	0.000
19	E	19	LEU	0	0.005	0.005	7.922	-0.008	-0.008	0.000	0.000	0.000	0.000
20	E	20	VAL	0	-0.023	-0.011	9.380	0.097	0.097	0.000	0.000	0.000	0.000
21	E	21	GLU	-1	-0.814	-0.918	7.290	-1.298	-1.298	0.000	0.000	0.000	0.000
22	E	22	LYS	1	0.827	0.906	7.770	0.397	0.397	0.000	0.000	0.000	0.000
23	E	23	ILE	0	0.035	0.040	10.201	-0.033	-0.033	0.000	0.000	0.000	0.000
24	E	24	GLN	0	-0.159	-0.110	13.496	0.040	0.040	0.000	0.000	0.000	0.000
25	E	25	VAL	0	0.040	0.023	16.318	-0.021	-0.021	0.000	0.000	0.000	0.000
26	E	26	THR	0	0.002	-0.016	19.351	0.020	0.020	0.000	0.000	0.000	0.000
27	E	27	GLY	0	0.071	0.043	21.169	-0.005	-0.005	0.000	0.000	0.000	0.000
28	E	28	SER	0	-0.024	-0.039	22.007	-0.009	-0.009	0.000	0.000	0.000	0.000
29	E	29	GLU	-1	-0.842	-0.883	23.117	0.088	0.088	0.000	0.000	0.000	0.000
30	E	30	GLY	0	-0.022	-0.014	23.101	0.002	0.002	0.000	0.000	0.000	0.000
31	E	31	GLU	-1	-0.829	-0.878	20.010	-0.002	-0.002	0.000	0.000	0.000	0.000
32	E	32	LEU	0	-0.003	0.013	16.261	0.031	0.031	0.000	0.000	0.000	0.000
33	E	33	GLY	0	0.039	0.007	14.018	-0.047	-0.047	0.000	0.000	0.000	0.000
34	E	34	ILE	0	-0.019	0.021	9.740	0.071	0.071	0.000	0.000	0.000	0.000
35	E	35	TYR	0	0.082	0.037	6.599	-0.221	-0.221	0.000	0.000	0.000	0.000
36	E	36	PRO	0	0.014	0.009	2.256	0.004	0.051	2.276	-1.233	-1.090	-0.004
37	E	37	GLY	0	-0.017	-0.005	4.082	0.888	1.078	-0.001	-0.013	-0.176	0.000
38	E	38	HIS	0	-0.068	-0.034	5.565	-0.306	-0.306	0.000	0.000	0.000	0.000
39	E	39	ALA	0	0.002	0.005	8.863	0.024	0.024	0.000	0.000	0.000	0.000
40	E	40	PRO	0	0.003	-0.007	11.854	-0.084	-0.084	0.000	0.000	0.000	0.000
41	E	41	LEU	0	-0.027	-0.007	14.070	-0.005	-0.005	0.000	0.000	0.000	0.000
42	E	42	LEU	0	0.002	-0.003	16.569	-0.026	-0.026	0.000	0.000	0.000	0.000
43	E	43	THR	0	-0.049	-0.033	19.569	0.003	0.003	0.000	0.000	0.000	0.000
44	E	44	ALA	0	0.052	0.031	21.787	-0.015	-0.015	0.000	0.000	0.000	0.000
45	E	45	ILE	0	-0.031	-0.015	20.469	0.008	0.008	0.000	0.000	0.000	0.000
46	E	46	LYS	1	0.802	0.888	23.633	-0.036	-0.036	0.000	0.000	0.000	0.000
47	E	47	PRO	0	-0.015	-0.007	25.707	-0.007	-0.007	0.000	0.000	0.000	0.000
48	E	48	GLY	0	-0.009	0.000	26.152	0.006	0.006	0.000	0.000	0.000	0.000
49	E	49	MET	0	-0.042	-0.009	23.368	-0.005	-0.005	0.000	0.000	0.000	0.000
50	E	50	ILE	0	0.010	0.020	16.623	0.013	0.013	0.000	0.000	0.000	0.000
51	E	51	ARG	1	0.789	0.868	17.136	0.157	0.157	0.000	0.000	0.000	0.000
52	E	52	ILE	0	0.024	0.001	14.353	0.003	0.003	0.000	0.000	0.000	0.000
53	E	53	VAL	0	-0.017	-0.002	12.212	0.023	0.023	0.000	0.000	0.000	0.000
54	E	54	LYS	1	0.852	0.911	11.845	0.252	0.252	0.000	0.000	0.000	0.000
55	E	55	GLN	0	-0.011	-0.015	8.461	0.228	0.228	0.000	0.000	0.000	0.000
56	E	56	HIS	0	-0.061	-0.023	11.737	0.134	0.134	0.000	0.000	0.000	0.000
57	E	57	GLY	0	0.013	0.006	12.837	0.118	0.118	0.000	0.000	0.000	0.000
58	E	58	HIS	0	-0.070	-0.029	14.496	0.092	0.092	0.000	0.000	0.000	0.000
59	E	59	GLU	-1	-0.810	-0.875	16.517	-0.245	-0.245	0.000	0.000	0.000	0.000
60	E	60	GLU	-1	-0.830	-0.906	17.864	-0.289	-0.289	0.000	0.000	0.000	0.000
61	E	61	PHE	0	-0.011	-0.018	19.170	0.006	0.006	0.000	0.000	0.000	0.000
62	E	62	ILE	0	0.019	0.016	20.638	0.002	0.002	0.000	0.000	0.000	0.000
63	E	63	TYR	0	0.007	0.002	23.383	0.010	0.010	0.000	0.000	0.000	0.000
64	E	64	LEU	0	0.019	0.005	21.242	-0.005	-0.005	0.000	0.000	0.000	0.000
65	E	65	SER	0	-0.034	-0.037	25.967	0.008	0.008	0.000	0.000	0.000	0.000
66	E	66	GLY	0	0.041	0.016	26.893	0.009	0.009	0.000	0.000	0.000	0.000
67	E	67	GLY	0	0.043	0.036	25.062	-0.012	-0.012	0.000	0.000	0.000	0.000
68	E	68	ILE	0	-0.064	-0.036	21.680	0.013	0.013	0.000	0.000	0.000	0.000
69	E	69	LEU	0	-0.012	0.002	15.412	-0.022	-0.022	0.000	0.000	0.000	0.000
70	E	70	GLU	-1	-0.806	-0.888	16.377	0.091	0.091	0.000	0.000	0.000	0.000
71	E	71	VAL	0	0.000	0.000	11.356	-0.039	-0.039	0.000	0.000	0.000	0.000
72	E	72	GLN	0	-0.042	-0.028	12.492	0.067	0.067	0.000	0.000	0.000	0.000
73	E	73	PRO	0	-0.018	-0.026	9.480	0.038	0.038	0.000	0.000	0.000	0.000
74	E	74	GLY	0	-0.011	-0.004	7.239	-0.009	-0.009	0.000	0.000	0.000	0.000
75	E	75	ASN	0	-0.030	-0.017	8.329	-0.341	-0.341	0.000	0.000	0.000	0.000
76	E	76	VAL	0	-0.007	-0.005	10.659	0.132	0.132	0.000	0.000	0.000	0.000
77	E	77	THR	0	0.013	0.006	13.294	-0.079	-0.079	0.000	0.000	0.000	0.000
78	E	78	VAL	0	-0.017	-0.026	16.757	0.037	0.037	0.000	0.000	0.000	0.000
79	E	79	LEU	0	-0.001	0.005	19.189	-0.017	-0.017	0.000	0.000	0.000	0.000
80	E	80	ALA	0	0.016	0.012	22.666	0.015	0.015	0.000	0.000	0.000	0.000
81	E	81	ASP	-1	-0.842	-0.927	24.730	-0.018	-0.018	0.000	0.000	0.000	0.000
82	E	82	THR	0	-0.041	-0.049	28.421	-0.005	-0.005	0.000	0.000	0.000	0.000
83	E	83	ALA	0	-0.031	-0.006	30.648	-0.002	-0.002	0.000	0.000	0.000	0.000
84	E	84	ILE	0	0.011	0.000	32.021	0.003	0.003	0.000	0.000	0.000	0.000
85	E	85	ARG	1	0.775	0.877	31.608	0.011	0.011	0.000	0.000	0.000	0.000
86	E	86	GLY	0	0.029	0.001	33.807	0.002	0.002	0.000	0.000	0.000	0.000
87	E	87	GLN	0	-0.028	-0.002	35.789	0.000	0.000	0.000	0.000	0.000	0.000
88	E	88	ASP	-1	-0.864	-0.940	38.825	0.008	0.008	0.000	0.000	0.000	0.000
89	E	89	LEU	0	-0.021	-0.003	36.157	-0.002	-0.002	0.000	0.000	0.000	0.000
90	E	90	ASP	-1	-0.794	-0.897	36.517	-0.008	-0.008	0.000	0.000	0.000	0.000
91	E	91	GLU	-1	-0.792	-0.879	39.603	0.002	0.002	0.000	0.000	0.000	0.000
92	E	92	ALA	0	-0.010	0.000	42.864	-0.001	-0.001	0.000	0.000	0.000	0.000
93	E	93	ARG	1	0.901	0.943	36.682	0.018	0.018	0.000	0.000	0.000	0.000
94	E	94	ALA	0	0.014	0.014	43.094	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	95	MET	0	-0.055	-0.037	44.751	0.000	0.000	0.000	0.000	0.000	0.000
96	E	96	GLU	-1	-0.868	-0.909	46.363	-0.018	-0.018	0.000	0.000	0.000	0.000
97	E	97	ALA	0	-0.015	-0.015	45.735	-0.001	-0.001	0.000	0.000	0.000	0.000
98	E	98	LYS	1	0.816	0.895	46.904	-0.001	-0.001	0.000	0.000	0.000	0.000
99	E	99	ARG	1	0.892	0.928	50.391	0.004	0.004	0.000	0.000	0.000	0.000
100	E	100	LYS	1	0.872	0.920	48.327	0.017	0.017	0.000	0.000	0.000	0.000
101	E	101	ALA	0	0.001	0.015	52.273	0.000	0.000	0.000	0.000	0.000	0.000
102	E	102	GLU	-1	-0.897	-0.949	53.412	-0.002	-0.002	0.000	0.000	0.000	0.000
103	E	103	GLU	-1	-1.003	-0.992	56.103	-0.012	-0.012	0.000	0.000	0.000	0.000
104	E	104	HIS	0	-0.042	-0.013	57.804	-0.001	-0.001	0.000	0.000	0.000	0.000
105	E	105	ILE	0	-0.004	0.010	56.327	-0.001	-0.001	0.000	0.000	0.000	0.000
106	E	106	SER	0	-0.110	-0.061	57.973	0.000	0.000	0.000	0.000	0.000	0.000
107	E	107	SER	0	0.026	-0.006	59.528	0.000	0.000	0.000	0.000	0.000	0.000
108	E	108	SER	0	-0.034	-0.029	58.949	0.000	0.000	0.000	0.000	0.000	0.000
109	E	109	HIS	0	-0.052	-0.042	61.033	0.000	0.000	0.000	0.000	0.000	0.000
110	E	110	GLY	0	-0.039	-0.010	63.237	0.000	0.000	0.000	0.000	0.000	0.000
111	E	111	ASP	-1	-0.806	-0.902	59.464	-0.001	-0.001	0.000	0.000	0.000	0.000
112	E	112	VAL	0	-0.003	0.015	57.824	0.000	0.000	0.000	0.000	0.000	0.000
113	E	113	ASP	-1	-0.808	-0.887	61.284	-0.003	-0.003	0.000	0.000	0.000	0.000
114	E	114	TYR	0	0.027	-0.004	57.908	-0.001	-0.001	0.000	0.000	0.000	0.000
115	E	115	ALA	0	-0.029	0.012	62.599	-0.001	-0.001	0.000	0.000	0.000	0.000
116	E	116	GLN	0	-0.041	-0.032	65.022	0.000	0.000	0.000	0.000	0.000	0.000
117	E	117	ALA	0	0.029	0.012	60.150	-0.001	-0.001	0.000	0.000	0.000	0.000
118	E	118	SER	0	-0.031	-0.032	61.892	-0.001	-0.001	0.000	0.000	0.000	0.000
119	E	119	ALA	0	-0.022	-0.007	63.073	-0.001	-0.001	0.000	0.000	0.000	0.000
120	E	120	GLU	-1	-0.907	-0.956	63.061	-0.011	-0.011	0.000	0.000	0.000	0.000
121	E	121	LEU	0	0.002	0.004	57.472	-0.001	-0.001	0.000	0.000	0.000	0.000
122	E	122	ALA	0	-0.009	-0.002	61.266	-0.001	-0.001	0.000	0.000	0.000	0.000
123	E	123	LYS	1	0.945	0.980	63.974	0.011	0.011	0.000	0.000	0.000	0.000
124	E	124	ALA	0	0.011	0.006	60.342	-0.001	-0.001	0.000	0.000	0.000	0.000
125	E	125	ILE	0	0.013	0.004	59.196	-0.001	-0.001	0.000	0.000	0.000	0.000
126	E	126	ALA	0	-0.012	-0.004	61.832	-0.001	-0.001	0.000	0.000	0.000	0.000
127	E	127	GLN	0	-0.020	-0.027	63.799	0.000	0.000	0.000	0.000	0.000	0.000
128	E	128	LEU	0	0.010	0.003	57.948	-0.001	-0.001	0.000	0.000	0.000	0.000
129	E	129	ARG	1	0.843	0.904	61.872	0.016	0.016	0.000	0.000	0.000	0.000
130	E	130	VAL	0	-0.004	-0.008	64.134	0.000	0.000	0.000	0.000	0.000	0.000
131	E	131	ILE	0	-0.007	0.011	60.910	-0.001	-0.001	0.000	0.000	0.000	0.000
132	E	132	GLU	-1	-0.838	-0.892	60.423	-0.019	-0.019	0.000	0.000	0.000	0.000
133	E	133	LEU	0	-0.103	-0.043	62.787	0.000	0.000	0.000	0.000	0.000	0.000
134	E	134	THR	0	-0.093	-0.045	65.191	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:1:ALA)