FMO DATABASE

FMODB ID: KG463

Calculation Name: 1SFE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SFE

Chain ID: A

ChEMBL ID:

UniProt ID: P06134

Base Structure: X-ray

Registration Date: 2023-09-24

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	165
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1598787.33944
FMO2-HF: Nuclear repulsion	1534950.806311
FMO2-HF: Total energy	-63836.533129
FMO2-MP2: Total energy	-64020.082065

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:12:LEU)

Summations of interaction energy for fragment #1(A:12: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.
-1.312	0.096	-0.005	-0.453	-0.95	0.002

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.030

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	14	VAL	0	-0.025	-0.026	3.814	0.208	1.467	-0.003	-0.434	-0.823	0.002
4	A	15	ARG	1	0.906	0.964	6.224	-0.725	-0.725	0.000	0.000	0.000	0.000
5	A	16	TYR	0	0.018	0.003	9.830	0.076	0.076	0.000	0.000	0.000	0.000
6	A	17	ALA	0	0.005	-0.004	12.810	0.013	0.013	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.023	-0.004	16.590	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	19	ALA	0	-0.023	-0.010	19.386	0.014	0.014	0.000	0.000	0.000	0.000
9	A	20	ASP	-1	-0.838	-0.906	22.536	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	21	CYS	0	-0.069	-0.030	24.694	0.012	0.012	0.000	0.000	0.000	0.000
11	A	22	GLU	-1	-0.829	-0.932	26.708	0.005	0.005	0.000	0.000	0.000	0.000
12	A	23	LEU	0	-0.109	-0.065	26.029	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	24	GLY	0	-0.008	-0.003	27.192	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.865	0.933	22.391	0.092	0.092	0.000	0.000	0.000	0.000
15	A	26	CYS	0	-0.032	-0.013	20.450	0.002	0.002	0.000	0.000	0.000	0.000
16	A	27	LEU	0	0.026	0.017	13.119	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	28	VAL	0	-0.010	-0.001	14.726	0.014	0.014	0.000	0.000	0.000	0.000
18	A	29	ALA	0	0.052	0.002	10.106	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	30	GLU	-1	-0.844	-0.895	9.799	0.507	0.507	0.000	0.000	0.000	0.000
20	A	31	SER	0	0.001	-0.023	4.732	-0.095	-0.079	-0.001	-0.009	-0.005	0.000
21	A	32	GLU	-1	-0.904	-0.970	5.503	1.697	1.697	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.850	0.930	6.850	-1.476	-1.476	0.000	0.000	0.000	0.000
23	A	34	GLY	0	0.040	0.018	9.040	-0.164	-0.164	0.000	0.000	0.000	0.000
24	A	35	ILE	0	0.020	0.014	9.816	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	36	CYS	0	-0.048	-0.003	7.195	0.031	0.031	0.000	0.000	0.000	0.000
26	A	37	ALA	0	-0.024	-0.031	10.229	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	38	ILE	0	-0.004	0.002	12.805	0.013	0.013	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.030	-0.007	13.883	0.002	0.002	0.000	0.000	0.000	0.000
29	A	40	LEU	0	0.007	-0.017	17.938	0.009	0.009	0.000	0.000	0.000	0.000
30	A	41	GLY	0	0.014	-0.005	21.568	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.873	-0.922	23.319	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	43	ASP	-1	-0.837	-0.897	23.975	-0.142	-0.142	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.777	-0.894	20.402	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	45	ALA	0	-0.021	-0.002	19.201	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	46	THR	0	-0.024	-0.032	18.785	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	47	LEU	0	0.007	0.017	17.639	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	48	ILE	0	0.008	0.004	14.143	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	49	SER	0	0.024	0.006	13.774	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.923	-0.959	13.992	-0.221	-0.221	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.035	-0.036	9.611	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	52	GLN	0	0.018	0.012	9.988	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	53	GLN	0	-0.039	-0.026	9.559	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	54	MET	0	-0.125	-0.044	8.762	0.056	0.056	0.000	0.000	0.000	0.000
44	A	55	PHE	0	-0.090	-0.066	4.899	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	56	PRO	0	0.047	0.032	5.061	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	57	ALA	0	-0.029	-0.027	5.910	0.229	0.229	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.055	-0.013	7.160	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.853	-0.916	7.812	-0.353	-0.353	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.025	-0.009	10.954	0.042	0.042	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.029	-0.005	12.820	0.008	0.008	0.000	0.000	0.000	0.000
51	A	62	PRO	0	-0.006	0.006	14.924	0.053	0.053	0.000	0.000	0.000	0.000
52	A	63	ALA	0	0.024	0.005	18.137	0.017	0.017	0.000	0.000	0.000	0.000
53	A	64	ASP	-1	-0.841	-0.899	13.684	0.325	0.325	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.037	-0.003	16.842	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	66	MET	0	-0.019	-0.009	14.660	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	67	PHE	0	-0.047	-0.020	13.268	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	68	GLN	0	0.012	-0.024	15.656	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	69	GLN	0	-0.011	-0.001	18.829	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	70	HIS	1	0.871	0.912	14.312	-0.357	-0.357	0.000	0.000	0.000	0.000
60	A	71	VAL	0	0.051	0.034	16.238	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.900	0.956	18.532	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.945	-0.972	20.279	0.169	0.169	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.023	-0.024	16.782	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.001	-0.009	20.214	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	76	ALA	0	0.006	0.004	22.858	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	77	SER	0	-0.020	-0.026	22.628	0.000	0.000	0.000	0.000	0.000	0.000
67	A	78	LEU	0	-0.063	-0.021	20.622	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	79	ASN	0	0.028	0.022	24.612	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	80	GLN	0	0.014	0.051	27.770	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	ARG	1	0.861	0.920	28.856	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	82	ASP	-1	-0.933	-0.994	29.549	0.058	0.058	0.000	0.000	0.000	0.000
72	A	83	THR	0	-0.009	0.001	26.649	0.003	0.003	0.000	0.000	0.000	0.000
73	A	84	PRO	0	0.016	0.016	25.095	0.001	0.001	0.000	0.000	0.000	0.000
74	A	85	LEU	0	0.017	0.004	17.881	0.002	0.002	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.011	-0.012	21.037	0.009	0.009	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.043	-0.006	16.475	0.030	0.030	0.000	0.000	0.000	0.000
77	A	88	PRO	0	0.036	0.023	13.696	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	89	LEU	0	-0.027	-0.013	13.809	0.002	0.002	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.846	-0.893	7.161	0.942	0.942	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.005	-0.002	10.702	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.944	0.977	4.197	-1.285	-1.152	-0.001	-0.010	-0.122	0.000
82	A	93	GLY	0	0.017	-0.017	10.277	-0.078	-0.078	0.000	0.000	0.000	0.000
83	A	94	THR	0	0.030	0.018	12.599	0.036	0.036	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.065	0.030	15.341	0.008	0.008	0.000	0.000	0.000	0.000
85	A	96	PHE	0	-0.002	0.000	18.181	0.003	0.003	0.000	0.000	0.000	0.000
86	A	97	GLN	0	0.062	0.030	14.929	0.013	0.013	0.000	0.000	0.000	0.000
87	A	98	GLN	0	0.009	0.015	13.457	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	99	GLN	0	-0.038	-0.017	17.847	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	100	VAL	0	-0.014	-0.008	21.137	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	101	TRP	0	-0.020	-0.036	13.998	0.003	0.003	0.000	0.000	0.000	0.000
91	A	102	GLN	0	0.011	0.009	20.461	0.015	0.015	0.000	0.000	0.000	0.000
92	A	103	ALA	0	0.028	0.005	21.892	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	104	LEU	0	0.001	-0.006	21.708	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	105	ARG	1	0.923	0.956	18.935	-0.165	-0.165	0.000	0.000	0.000	0.000
95	A	106	THR	0	-0.095	-0.031	24.628	0.003	0.003	0.000	0.000	0.000	0.000
96	A	107	ILE	0	-0.043	-0.004	27.406	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	108	PRO	0	0.067	0.033	29.446	0.004	0.004	0.000	0.000	0.000	0.000
98	A	109	CYS	0	-0.019	-0.007	30.755	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.023	0.012	32.036	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	GLU	-1	-0.965	-0.955	33.477	0.029	0.029	0.000	0.000	0.000	0.000
101	A	112	THR	0	-0.049	-0.043	32.180	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	113	VAL	0	0.018	0.019	30.402	0.001	0.001	0.000	0.000	0.000	0.000
103	A	114	SER	0	0.008	0.005	31.792	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	115	TYR	0	0.070	0.013	26.856	0.002	0.002	0.000	0.000	0.000	0.000
105	A	116	GLN	0	-0.038	-0.030	30.639	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	117	GLN	0	0.043	0.027	33.218	0.003	0.003	0.000	0.000	0.000	0.000
107	A	118	LEU	0	0.074	0.047	25.782	0.004	0.004	0.000	0.000	0.000	0.000
108	A	119	ALA	0	-0.031	-0.026	29.083	0.004	0.004	0.000	0.000	0.000	0.000
109	A	120	ASN	0	-0.031	-0.040	30.099	0.002	0.002	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.022	0.017	30.610	0.002	0.002	0.000	0.000	0.000	0.000
111	A	122	ILE	0	-0.029	-0.002	25.518	0.004	0.004	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.036	0.030	28.779	0.003	0.003	0.000	0.000	0.000	0.000
113	A	124	LYS	1	0.863	0.903	25.822	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	125	PRO	0	0.084	0.051	30.797	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.973	1.006	30.222	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.033	-0.010	27.375	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	128	VAL	0	0.086	0.046	27.932	0.000	0.000	0.000	0.000	0.000	0.000
118	A	129	ARG	1	0.977	0.990	27.162	0.029	0.029	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.046	0.010	23.817	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	131	VAL	0	0.044	0.020	23.414	0.000	0.000	0.000	0.000	0.000	0.000
121	A	132	ALA	0	-0.016	-0.008	24.155	0.000	0.000	0.000	0.000	0.000	0.000
122	A	133	SER	0	-0.026	-0.013	21.738	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	134	ALA	0	-0.035	-0.008	19.747	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	135	CYS	0	-0.038	-0.022	19.728	0.004	0.004	0.000	0.000	0.000	0.000
125	A	136	ALA	0	-0.002	0.001	21.135	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	137	ALA	0	0.009	0.017	16.407	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	138	ASN	0	-0.003	-0.029	15.841	0.010	0.010	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.924	0.966	10.000	0.001	0.001	0.000	0.000	0.000	0.000
129	A	140	LEU	0	0.015	0.016	13.372	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.053	0.032	16.649	0.014	0.014	0.000	0.000	0.000	0.000
131	A	142	ILE	0	0.001	0.011	20.031	0.011	0.011	0.000	0.000	0.000	0.000
132	A	143	VAL	0	0.030	0.002	18.292	0.007	0.007	0.000	0.000	0.000	0.000
133	A	144	ILE	0	-0.022	0.012	16.933	0.014	0.014	0.000	0.000	0.000	0.000
134	A	145	PRO	0	0.022	0.005	20.895	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	146	CYS	0	-0.075	-0.010	21.669	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	147	HIS	0	-0.053	-0.034	24.045	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.861	0.907	26.986	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.016	0.014	26.645	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	VAL	0	0.004	0.015	29.154	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.854	0.914	31.726	0.023	0.023	0.000	0.000	0.000	0.000
141	A	152	GLY	0	-0.013	-0.041	33.119	0.001	0.001	0.000	0.000	0.000	0.000
142	A	153	ASP	-1	-0.801	-0.883	36.546	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	154	GLY	0	0.062	0.044	37.707	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	SER	0	-0.053	-0.011	35.072	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	LEU	0	0.028	0.003	32.434	0.002	0.002	0.000	0.000	0.000	0.000
146	A	157	SER	0	-0.006	-0.008	31.019	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	158	GLY	0	0.011	-0.013	27.400	0.005	0.005	0.000	0.000	0.000	0.000
148	A	159	TYR	0	-0.027	-0.021	24.221	0.001	0.001	0.000	0.000	0.000	0.000
149	A	160	ARG	1	0.899	0.954	14.745	0.131	0.131	0.000	0.000	0.000	0.000
150	A	161	TRP	0	0.054	0.035	17.784	0.005	0.005	0.000	0.000	0.000	0.000
151	A	162	GLY	0	0.046	0.039	23.837	0.003	0.003	0.000	0.000	0.000	0.000
152	A	163	VAL	0	0.008	-0.008	27.445	0.006	0.006	0.000	0.000	0.000	0.000
153	A	164	SER	0	0.025	0.014	30.769	0.007	0.007	0.000	0.000	0.000	0.000
154	A	165	ARG	1	0.905	0.934	25.568	0.067	0.067	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.842	0.927	28.217	0.017	0.017	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.011	-0.018	29.292	0.006	0.006	0.000	0.000	0.000	0.000
157	A	168	GLN	0	-0.053	-0.024	30.913	0.000	0.000	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.031	-0.015	26.039	0.004	0.004	0.000	0.000	0.000	0.000
159	A	170	LEU	0	0.004	-0.015	30.633	0.004	0.004	0.000	0.000	0.000	0.000
160	A	171	ARG	1	0.952	0.987	32.999	0.011	0.011	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.913	0.970	27.094	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.765	-0.872	29.467	0.034	0.034	0.000	0.000	0.000	0.000
163	A	174	ALA	0	-0.039	0.006	34.209	0.004	0.004	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.933	-0.960	37.546	0.015	0.015	0.000	0.000	0.000	0.000
165	A	176	ASN	0	-0.052	-0.020	39.552	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)