FMO DATABASE

FMODB ID: 9GVJ2

Calculation Name: 1SG2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	141
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1045016.592852
FMO2-HF: Nuclear repulsion	989498.623949
FMO2-HF: Total energy	-55517.968903
FMO2-MP2: Total energy	-55678.425876

3D Structure Molmil

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.
-2.704	-1.267	0.006	-0.726	-0.717	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 : -0.039 / q_NPA : -0.026

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	0.907	0.955	3.808	1.486	2.923	0.006	-0.726	-0.717	0.003
4	A	16	ILE	0	-0.037	-0.029	6.079	0.668	0.668	0.000	0.000	0.000	0.000
5	A	17	ALA	0	-0.029	-0.012	8.895	0.155	0.155	0.000	0.000	0.000	0.000
6	A	18	ILE	0	0.026	0.023	12.475	0.020	0.020	0.000	0.000	0.000	0.000
7	A	19	VAL	0	0.005	-0.004	15.681	0.012	0.012	0.000	0.000	0.000	0.000
8	A	20	ASN	0	0.075	0.036	19.173	0.032	0.032	0.000	0.000	0.000	0.000
9	A	21	MET	0	0.007	0.003	22.211	0.010	0.010	0.000	0.000	0.000	0.000
10	A	22	GLY	0	0.009	0.011	24.207	0.019	0.019	0.000	0.000	0.000	0.000
11	A	23	SER	0	-0.022	-0.026	26.261	0.009	0.009	0.000	0.000	0.000	0.000
12	A	24	LEU	0	0.032	0.017	23.749	0.005	0.005	0.000	0.000	0.000	0.000
13	A	25	PHE	0	-0.011	0.022	27.486	0.010	0.010	0.000	0.000	0.000	0.000
14	A	26	GLN	0	0.042	-0.004	29.624	0.009	0.009	0.000	0.000	0.000	0.000
15	A	27	GLN	0	0.016	0.019	28.193	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	28	VAL	0	0.010	-0.016	28.470	0.007	0.007	0.000	0.000	0.000	0.000
17	A	29	ALA	0	-0.011	0.011	31.584	0.010	0.010	0.000	0.000	0.000	0.000
18	A	30	GLN	0	-0.007	-0.005	34.708	0.003	0.003	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.882	0.962	29.556	0.238	0.238	0.000	0.000	0.000	0.000
20	A	32	THR	0	-0.088	-0.062	32.858	0.006	0.006	0.000	0.000	0.000	0.000
21	A	33	GLY	0	0.021	0.019	35.864	0.004	0.004	0.000	0.000	0.000	0.000
22	A	34	VAL	0	-0.012	-0.009	36.100	0.008	0.008	0.000	0.000	0.000	0.000
23	A	35	SER	0	0.007	0.004	37.841	0.007	0.007	0.000	0.000	0.000	0.000
24	A	36	ASN	0	0.061	0.006	39.469	0.009	0.009	0.000	0.000	0.000	0.000
25	A	37	THR	0	0.004	0.015	41.729	0.007	0.007	0.000	0.000	0.000	0.000
26	A	38	LEU	0	0.037	0.012	39.840	0.006	0.006	0.000	0.000	0.000	0.000
27	A	39	GLU	-1	-0.864	-0.902	43.659	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	40	ASN	0	-0.012	-0.031	45.762	0.009	0.009	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.821	-0.872	45.410	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	42	PHE	0	-0.034	-0.029	45.772	0.003	0.003	0.000	0.000	0.000	0.000
31	A	43	LYS	1	0.876	0.943	49.497	0.087	0.087	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.000	0.019	51.777	0.003	0.003	0.000	0.000	0.000	0.000
33	A	45	ARG	1	0.943	0.942	49.306	0.081	0.081	0.000	0.000	0.000	0.000
34	A	46	ALA	0	0.029	0.024	51.392	0.002	0.002	0.000	0.000	0.000	0.000
35	A	47	SER	0	-0.023	-0.018	53.526	0.002	0.002	0.000	0.000	0.000	0.000
36	A	48	GLU	-1	-0.930	-0.956	56.746	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	49	LEU	0	-0.008	-0.002	53.598	0.002	0.002	0.000	0.000	0.000	0.000
38	A	50	GLN	0	0.088	0.045	56.388	0.001	0.001	0.000	0.000	0.000	0.000
39	A	51	ARG	1	0.924	0.965	57.966	0.056	0.056	0.000	0.000	0.000	0.000
40	A	52	MET	0	-0.017	-0.018	60.307	0.001	0.001	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.850	-0.896	58.152	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	54	THR	0	-0.073	-0.050	60.795	0.002	0.002	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.866	-0.936	63.151	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	56	LEU	0	0.006	-0.010	63.184	0.002	0.002	0.000	0.000	0.000	0.000
45	A	57	GLN	0	-0.004	-0.002	60.565	0.003	0.003	0.000	0.000	0.000	0.000
46	A	58	ALA	0	-0.026	-0.006	65.123	0.002	0.002	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.786	0.894	68.510	0.041	0.041	0.000	0.000	0.000	0.000
48	A	60	MET	0	0.013	-0.014	64.604	0.001	0.001	0.000	0.000	0.000	0.000
49	A	61	LYS	1	0.954	0.991	68.953	0.037	0.037	0.000	0.000	0.000	0.000
50	A	62	LYS	1	0.966	0.980	70.435	0.035	0.035	0.000	0.000	0.000	0.000
51	A	63	LEU	0	-0.014	-0.017	70.809	0.001	0.001	0.000	0.000	0.000	0.000
52	A	64	GLN	0	-0.052	-0.007	70.300	0.001	0.001	0.000	0.000	0.000	0.000
53	A	65	SER	0	-0.009	0.002	73.573	0.000	0.000	0.000	0.000	0.000	0.000
54	A	66	MET	0	-0.053	-0.013	76.934	0.000	0.000	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.966	0.991	78.964	0.024	0.024	0.000	0.000	0.000	0.000
56	A	68	ALA	0	0.044	0.011	81.075	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	69	GLY	0	0.043	0.012	81.614	0.001	0.001	0.000	0.000	0.000	0.000
58	A	70	SER	0	0.015	-0.005	81.673	0.000	0.000	0.000	0.000	0.000	0.000
59	A	71	ASP	-1	-0.856	-0.924	80.987	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.871	0.924	73.935	0.029	0.029	0.000	0.000	0.000	0.000
61	A	73	THR	0	-0.011	0.001	76.765	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	74	LYS	1	0.947	0.971	76.497	0.030	0.030	0.000	0.000	0.000	0.000
63	A	75	LEU	0	-0.031	-0.021	72.892	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.797	-0.892	72.236	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	77	LYS	1	0.933	0.959	71.615	0.027	0.027	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.862	-0.924	71.396	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	79	VAL	0	0.010	0.001	67.722	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	80	MET	0	-0.020	0.017	65.440	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	81	ALA	0	0.019	0.031	66.995	0.000	0.000	0.000	0.000	0.000	0.000
70	A	82	GLN	0	0.007	-0.008	65.462	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.928	0.939	62.031	0.038	0.038	0.000	0.000	0.000	0.000
72	A	84	GLN	0	0.014	0.011	61.423	0.000	0.000	0.000	0.000	0.000	0.000
73	A	85	THR	0	0.026	0.004	60.999	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	86	PHE	0	-0.039	-0.022	56.656	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	87	ALA	0	0.001	0.002	56.550	0.000	0.000	0.000	0.000	0.000	0.000
76	A	88	GLN	0	0.016	0.013	55.961	0.000	0.000	0.000	0.000	0.000	0.000
77	A	89	LYS	1	0.836	0.907	56.168	0.053	0.053	0.000	0.000	0.000	0.000
78	A	90	ALA	0	-0.004	-0.004	53.523	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	91	GLN	0	0.003	0.001	50.524	0.000	0.000	0.000	0.000	0.000	0.000
80	A	92	ALA	0	0.087	0.055	50.902	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	93	PHE	0	-0.079	-0.037	48.981	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.912	-0.964	46.369	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	95	GLN	0	-0.001	0.007	45.944	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.810	-0.897	45.504	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.896	0.946	43.141	0.092	0.092	0.000	0.000	0.000	0.000
86	A	98	ALA	0	0.030	0.005	41.790	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	99	ARG	1	0.807	0.882	40.516	0.089	0.089	0.000	0.000	0.000	0.000
88	A	100	ARG	1	0.795	0.854	41.160	0.105	0.105	0.000	0.000	0.000	0.000
89	A	101	SER	0	-0.041	-0.013	37.959	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.051	-0.031	36.198	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.785	-0.850	35.742	-0.120	-0.120	0.000	0.000	0.000	0.000
92	A	104	GLU	-1	-0.804	-0.890	36.055	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	105	ARG	1	0.976	0.991	29.478	0.170	0.170	0.000	0.000	0.000	0.000
94	A	106	GLY	0	0.013	-0.008	31.650	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	107	LYS	1	0.851	0.904	31.262	0.127	0.127	0.000	0.000	0.000	0.000
96	A	108	LEU	0	-0.034	-0.023	30.688	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	109	VAL	0	0.065	0.031	26.410	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	110	THR	0	0.017	0.016	26.326	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	111	ARG	1	0.929	0.984	26.433	0.169	0.169	0.000	0.000	0.000	0.000
100	A	112	ILE	0	0.027	0.015	23.815	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	113	GLN	0	0.041	0.034	21.411	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	114	THR	0	-0.059	-0.043	21.584	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	115	ALA	0	-0.033	-0.018	22.338	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	116	VAL	0	0.051	0.017	17.856	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	117	LYS	1	1.012	1.020	17.596	0.399	0.399	0.000	0.000	0.000	0.000
106	A	118	SER	0	-0.084	-0.012	17.616	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	119	VAL	0	0.029	-0.004	17.307	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.025	0.009	13.666	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	121	ASN	0	-0.039	-0.021	13.407	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	122	SER	0	-0.090	-0.041	14.432	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	123	GLN	0	0.000	-0.008	13.607	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	124	ASP	-1	-0.903	-0.935	9.048	-1.303	-1.303	0.000	0.000	0.000	0.000
113	A	125	ILE	0	-0.071	-0.030	8.695	-0.393	-0.393	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.804	-0.900	6.181	-3.818	-3.818	0.000	0.000	0.000	0.000
115	A	127	LEU	0	-0.037	-0.021	8.883	0.383	0.383	0.000	0.000	0.000	0.000
116	A	128	VAL	0	-0.013	-0.005	10.768	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	129	VAL	0	-0.020	-0.014	12.223	0.085	0.085	0.000	0.000	0.000	0.000
118	A	130	ASP	-1	-0.850	-0.953	14.999	-0.317	-0.317	0.000	0.000	0.000	0.000
119	A	131	ALA	0	0.071	0.019	18.488	0.013	0.013	0.000	0.000	0.000	0.000
120	A	132	ASN	0	-0.114	-0.028	19.728	0.017	0.017	0.000	0.000	0.000	0.000
121	A	133	ALA	0	-0.011	-0.012	18.172	0.028	0.028	0.000	0.000	0.000	0.000
122	A	134	VAL	0	-0.038	-0.020	15.203	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	135	ALA	0	-0.025	-0.009	17.909	0.017	0.017	0.000	0.000	0.000	0.000
124	A	136	TYR	0	-0.010	-0.021	15.477	0.021	0.021	0.000	0.000	0.000	0.000
125	A	137	ASN	0	-0.035	-0.013	14.294	0.014	0.014	0.000	0.000	0.000	0.000
126	A	138	SER	0	0.035	0.027	11.274	0.005	0.005	0.000	0.000	0.000	0.000
127	A	139	SER	0	0.028	-0.010	14.081	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	140	ASP	-1	-0.960	-0.967	7.330	-1.029	-1.029	0.000	0.000	0.000	0.000
129	A	141	VAL	0	-0.018	0.016	9.508	-0.215	-0.215	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.818	0.889	11.475	0.736	0.736	0.000	0.000	0.000	0.000
131	A	143	ASP	-1	-0.757	-0.839	14.165	-0.449	-0.449	0.000	0.000	0.000	0.000
132	A	144	ILE	0	-0.016	-0.024	15.434	0.038	0.038	0.000	0.000	0.000	0.000
133	A	145	THR	0	-0.013	-0.047	18.207	0.030	0.030	0.000	0.000	0.000	0.000
134	A	146	ALA	0	0.013	0.006	21.697	0.023	0.023	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.790	-0.892	19.563	-0.430	-0.430	0.000	0.000	0.000	0.000
136	A	148	VAL	0	0.013	0.015	20.150	0.013	0.013	0.000	0.000	0.000	0.000
137	A	149	LEU	0	-0.001	0.015	22.792	0.026	0.026	0.000	0.000	0.000	0.000
138	A	150	LYS	1	0.865	0.911	23.179	0.357	0.357	0.000	0.000	0.000	0.000
139	A	151	GLN	0	0.051	0.043	22.929	0.047	0.047	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.017	0.004	25.716	0.014	0.014	0.000	0.000	0.000	0.000
141	A	153	LYS	1	0.852	0.914	27.060	0.295	0.295	0.000	0.000	0.000	0.000

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