FMO DATABASE

FMODB ID: LJ389

Calculation Name: 1SG2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SG2

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEU7

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	141
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1043546.864979
FMO2-HF: Nuclear repulsion	988030.606491
FMO2-HF: Total energy	-55516.258488
FMO2-MP2: Total energy	-55676.819503

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:13:ALA)

Summations of interaction energy for fragment #1(A:13: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.
-3.292	-1.746	0.013	-0.806	-0.753	0.003

Interaction energy analysis for fragmet #1(A:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.025

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	15	LYS	1	0.853	0.926	3.721	1.317	2.863	0.013	-0.806	-0.753	0.003
4	A	16	ILE	0	-0.016	-0.023	5.984	0.668	0.668	0.000	0.000	0.000	0.000
5	A	17	ALA	0	-0.037	-0.018	8.816	0.146	0.146	0.000	0.000	0.000	0.000
6	A	18	ILE	0	0.012	0.019	12.365	0.021	0.021	0.000	0.000	0.000	0.000
7	A	19	VAL	0	0.023	0.006	15.610	0.010	0.010	0.000	0.000	0.000	0.000
8	A	20	ASN	0	0.074	0.037	19.095	0.040	0.040	0.000	0.000	0.000	0.000
9	A	21	MET	0	0.028	0.007	21.624	0.008	0.008	0.000	0.000	0.000	0.000
10	A	22	GLY	0	-0.018	0.000	24.126	0.019	0.019	0.000	0.000	0.000	0.000
11	A	23	SER	0	-0.067	-0.069	26.284	0.010	0.010	0.000	0.000	0.000	0.000
12	A	24	LEU	0	0.044	0.054	23.542	0.005	0.005	0.000	0.000	0.000	0.000
13	A	25	PHE	0	-0.012	0.014	27.403	0.010	0.010	0.000	0.000	0.000	0.000
14	A	26	GLN	0	0.046	0.007	29.537	0.008	0.008	0.000	0.000	0.000	0.000
15	A	27	GLN	0	0.043	0.021	28.283	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	28	VAL	0	0.009	-0.010	28.229	0.008	0.008	0.000	0.000	0.000	0.000
17	A	29	ALA	0	0.002	0.020	31.460	0.010	0.010	0.000	0.000	0.000	0.000
18	A	30	GLN	0	0.008	-0.001	34.617	0.002	0.002	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.912	0.974	29.820	0.231	0.231	0.000	0.000	0.000	0.000
20	A	32	THR	0	-0.098	-0.068	32.926	0.006	0.006	0.000	0.000	0.000	0.000
21	A	33	GLY	0	0.012	0.015	35.864	0.004	0.004	0.000	0.000	0.000	0.000
22	A	34	VAL	0	-0.002	0.002	36.069	0.008	0.008	0.000	0.000	0.000	0.000
23	A	35	SER	0	-0.029	-0.019	37.763	0.008	0.008	0.000	0.000	0.000	0.000
24	A	36	ASN	0	0.081	0.017	39.377	0.007	0.007	0.000	0.000	0.000	0.000
25	A	37	THR	0	-0.027	-0.006	41.580	0.007	0.007	0.000	0.000	0.000	0.000
26	A	38	LEU	0	0.013	-0.001	39.765	0.006	0.006	0.000	0.000	0.000	0.000
27	A	39	GLU	-1	-0.939	-0.954	43.565	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	40	ASN	0	0.004	-0.022	45.671	0.008	0.008	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.856	-0.899	45.353	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	42	PHE	0	-0.031	-0.028	45.077	0.004	0.004	0.000	0.000	0.000	0.000
31	A	43	LYS	1	0.958	1.007	49.406	0.084	0.084	0.000	0.000	0.000	0.000
32	A	44	GLY	0	-0.023	-0.002	51.687	0.003	0.003	0.000	0.000	0.000	0.000
33	A	45	ARG	1	0.995	0.980	49.498	0.080	0.080	0.000	0.000	0.000	0.000
34	A	46	ALA	0	0.019	0.019	51.301	0.002	0.002	0.000	0.000	0.000	0.000
35	A	47	SER	0	-0.019	-0.008	53.441	0.002	0.002	0.000	0.000	0.000	0.000
36	A	48	GLU	-1	-0.978	-0.990	56.661	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	49	LEU	0	0.005	0.000	53.516	0.002	0.002	0.000	0.000	0.000	0.000
38	A	50	GLN	0	0.089	0.042	56.435	0.001	0.001	0.000	0.000	0.000	0.000
39	A	51	ARG	1	0.914	0.959	57.886	0.056	0.056	0.000	0.000	0.000	0.000
40	A	52	MET	0	-0.029	-0.020	60.201	0.001	0.001	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.842	-0.906	58.350	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	54	THR	0	-0.075	-0.049	60.666	0.002	0.002	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.898	-0.953	63.076	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	56	LEU	0	0.001	-0.008	62.727	0.002	0.002	0.000	0.000	0.000	0.000
45	A	57	GLN	0	-0.004	0.011	60.166	0.003	0.003	0.000	0.000	0.000	0.000
46	A	58	ALA	0	-0.027	-0.011	65.053	0.002	0.002	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.839	0.936	68.423	0.040	0.040	0.000	0.000	0.000	0.000
48	A	60	MET	0	0.034	-0.007	64.211	0.001	0.001	0.000	0.000	0.000	0.000
49	A	61	LYS	1	0.949	0.984	68.979	0.037	0.037	0.000	0.000	0.000	0.000
50	A	62	LYS	1	0.980	0.987	70.370	0.035	0.035	0.000	0.000	0.000	0.000
51	A	63	LEU	0	-0.018	-0.022	70.825	0.001	0.001	0.000	0.000	0.000	0.000
52	A	64	GLN	0	-0.048	0.005	70.526	0.001	0.001	0.000	0.000	0.000	0.000
53	A	65	SER	0	-0.029	-0.005	73.512	0.000	0.000	0.000	0.000	0.000	0.000
54	A	66	MET	0	-0.043	-0.003	76.872	0.000	0.000	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.966	0.995	78.899	0.024	0.024	0.000	0.000	0.000	0.000
56	A	68	ALA	0	0.032	0.005	81.011	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	69	GLY	0	0.043	0.013	81.553	0.001	0.001	0.000	0.000	0.000	0.000
58	A	70	SER	0	-0.001	-0.011	81.606	0.000	0.000	0.000	0.000	0.000	0.000
59	A	71	ASP	-1	-0.849	-0.916	80.915	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.962	0.968	74.223	0.028	0.028	0.000	0.000	0.000	0.000
61	A	73	THR	0	0.011	0.002	76.696	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	74	LYS	1	0.935	0.963	76.673	0.029	0.029	0.000	0.000	0.000	0.000
63	A	75	LEU	0	-0.030	-0.015	73.021	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.908	-0.955	72.144	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	77	LYS	1	0.947	0.962	71.544	0.027	0.027	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.916	-0.961	70.754	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	79	VAL	0	0.064	0.025	67.681	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	80	MET	0	-0.063	-0.038	65.098	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	81	ALA	0	-0.003	0.026	66.921	0.000	0.000	0.000	0.000	0.000	0.000
70	A	82	GLN	0	0.008	-0.012	65.285	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.948	0.976	61.965	0.038	0.038	0.000	0.000	0.000	0.000
72	A	84	GLN	0	0.032	0.015	61.346	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	85	THR	0	0.024	0.012	60.921	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	86	PHE	0	-0.034	-0.028	56.635	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	87	ALA	0	-0.003	0.003	56.458	0.000	0.000	0.000	0.000	0.000	0.000
76	A	88	GLN	0	0.026	0.013	55.883	0.000	0.000	0.000	0.000	0.000	0.000
77	A	89	LYS	1	0.903	0.958	56.084	0.051	0.051	0.000	0.000	0.000	0.000
78	A	90	ALA	0	-0.007	-0.003	53.444	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	91	GLN	0	-0.030	-0.019	50.432	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	92	ALA	0	0.099	0.062	50.820	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	93	PHE	0	-0.057	-0.030	48.323	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.924	-0.972	45.830	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	95	GLN	0	0.004	0.018	45.862	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.884	-0.954	45.418	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.966	0.982	42.734	0.094	0.094	0.000	0.000	0.000	0.000
86	A	98	ALA	0	0.025	0.012	41.629	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	99	ARG	1	0.902	0.959	40.429	0.087	0.087	0.000	0.000	0.000	0.000
88	A	100	ARG	1	0.831	0.899	41.067	0.105	0.105	0.000	0.000	0.000	0.000
89	A	101	SER	0	-0.038	-0.016	39.273	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.031	-0.014	36.262	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.866	-0.925	35.649	-0.122	-0.122	0.000	0.000	0.000	0.000
92	A	104	GLU	-1	-0.855	-0.933	35.956	-0.146	-0.146	0.000	0.000	0.000	0.000
93	A	105	ARG	1	0.970	0.989	29.059	0.172	0.172	0.000	0.000	0.000	0.000
94	A	106	GLY	0	0.013	-0.009	31.553	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	107	LYS	1	0.906	0.933	31.162	0.126	0.126	0.000	0.000	0.000	0.000
96	A	108	LEU	0	-0.046	-0.027	30.569	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	109	VAL	0	0.060	0.030	26.662	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	110	THR	0	-0.018	-0.003	26.234	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	111	ARG	1	0.949	0.987	26.433	0.173	0.173	0.000	0.000	0.000	0.000
100	A	112	ILE	0	0.026	0.016	23.810	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	113	GLN	0	0.057	0.036	21.459	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	114	THR	0	-0.071	-0.031	21.584	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	115	ALA	0	-0.021	-0.018	22.338	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	116	VAL	0	0.060	0.026	17.677	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	117	LYS	1	0.995	1.006	17.598	0.404	0.404	0.000	0.000	0.000	0.000
106	A	118	SER	0	-0.096	-0.028	17.604	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	119	VAL	0	0.026	-0.008	17.280	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.027	0.003	13.692	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	121	ASN	0	-0.036	-0.015	13.394	-0.125	-0.125	0.000	0.000	0.000	0.000
110	A	122	SER	0	-0.091	-0.036	14.421	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	123	GLN	0	-0.012	-0.009	13.507	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	124	ASP	-1	-0.874	-0.914	8.961	-1.332	-1.332	0.000	0.000	0.000	0.000
113	A	125	ILE	0	-0.088	-0.034	8.696	-0.400	-0.400	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.768	-0.885	5.959	-3.946	-3.946	0.000	0.000	0.000	0.000
115	A	127	LEU	0	-0.040	-0.017	8.819	0.393	0.393	0.000	0.000	0.000	0.000
116	A	128	VAL	0	-0.025	-0.019	10.669	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	129	VAL	0	-0.028	-0.016	12.154	0.083	0.083	0.000	0.000	0.000	0.000
118	A	130	ASP	-1	-0.882	-0.955	14.922	-0.343	-0.343	0.000	0.000	0.000	0.000
119	A	131	ALA	0	0.035	0.002	18.427	0.016	0.016	0.000	0.000	0.000	0.000
120	A	132	ASN	0	-0.041	-0.001	19.669	0.002	0.002	0.000	0.000	0.000	0.000
121	A	133	ALA	0	-0.040	-0.027	18.028	0.029	0.029	0.000	0.000	0.000	0.000
122	A	134	VAL	0	-0.031	-0.015	15.331	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	135	ALA	0	-0.025	-0.011	17.874	0.016	0.016	0.000	0.000	0.000	0.000
124	A	136	TYR	0	-0.010	-0.020	15.672	0.021	0.021	0.000	0.000	0.000	0.000
125	A	137	ASN	0	-0.030	-0.006	14.198	0.012	0.012	0.000	0.000	0.000	0.000
126	A	138	SER	0	0.036	0.023	11.394	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	139	SER	0	0.030	-0.012	13.909	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	140	ASP	-1	-0.960	-0.964	7.246	-1.086	-1.086	0.000	0.000	0.000	0.000
129	A	141	VAL	0	-0.025	0.014	9.450	-0.214	-0.214	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.823	0.890	11.404	0.763	0.763	0.000	0.000	0.000	0.000
131	A	143	ASP	-1	-0.742	-0.836	14.076	-0.449	-0.449	0.000	0.000	0.000	0.000
132	A	144	ILE	0	-0.022	-0.020	15.207	0.036	0.036	0.000	0.000	0.000	0.000
133	A	145	THR	0	-0.010	-0.060	18.093	0.032	0.032	0.000	0.000	0.000	0.000
134	A	146	ALA	0	0.005	0.004	21.582	0.024	0.024	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.830	-0.917	19.079	-0.467	-0.467	0.000	0.000	0.000	0.000
136	A	148	VAL	0	-0.001	0.002	20.112	0.014	0.014	0.000	0.000	0.000	0.000
137	A	149	LEU	0	0.003	0.011	22.664	0.027	0.027	0.000	0.000	0.000	0.000
138	A	150	LYS	1	0.909	0.945	25.079	0.316	0.316	0.000	0.000	0.000	0.000
139	A	151	GLN	0	0.021	0.032	22.953	0.034	0.034	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.024	-0.009	25.717	0.012	0.012	0.000	0.000	0.000	0.000
141	A	153	LYS	1	0.899	0.951	27.334	0.290	0.290	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)