FMO DATABASE

FMODB ID: M31GZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1046345.404082
FMO2-HF: Nuclear repulsion	990826.371002
FMO2-HF: Total energy	-55519.03308
FMO2-MP2: Total energy	-55679.44057

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.
-1.782	-0.574	-0.007	-0.567	-0.634	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 : -0.023 / q_NPA : -0.020

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	0.868	0.937	3.878	2.053	3.261	-0.007	-0.567	-0.634	0.003
4	A	16	ILE	0	-0.028	-0.023	6.365	0.725	0.725	0.000	0.000	0.000	0.000
5	A	17	ALA	0	-0.015	-0.001	9.119	0.153	0.153	0.000	0.000	0.000	0.000
6	A	18	ILE	0	0.000	-0.003	12.876	0.045	0.045	0.000	0.000	0.000	0.000
7	A	19	VAL	0	0.014	-0.007	16.209	0.013	0.013	0.000	0.000	0.000	0.000
8	A	20	ASN	0	0.063	0.039	19.740	0.029	0.029	0.000	0.000	0.000	0.000
9	A	21	MET	0	0.019	0.009	22.789	0.016	0.016	0.000	0.000	0.000	0.000
10	A	22	GLY	0	0.012	0.010	24.391	0.021	0.021	0.000	0.000	0.000	0.000
11	A	23	SER	0	0.024	-0.009	26.759	0.011	0.011	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.023	0.000	24.004	0.013	0.013	0.000	0.000	0.000	0.000
13	A	25	PHE	0	0.000	0.004	27.608	0.014	0.014	0.000	0.000	0.000	0.000
14	A	26	GLN	0	0.017	0.003	29.941	0.009	0.009	0.000	0.000	0.000	0.000
15	A	27	GLN	0	0.033	0.018	28.548	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	28	VAL	0	0.010	-0.001	28.544	0.009	0.009	0.000	0.000	0.000	0.000
17	A	29	ALA	0	0.028	0.034	31.805	0.010	0.010	0.000	0.000	0.000	0.000
18	A	30	GLN	0	-0.020	0.023	34.952	0.007	0.007	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.856	0.924	29.583	0.237	0.237	0.000	0.000	0.000	0.000
20	A	32	THR	0	-0.086	-0.063	32.947	0.006	0.006	0.000	0.000	0.000	0.000
21	A	33	GLY	0	0.041	0.026	35.910	0.005	0.005	0.000	0.000	0.000	0.000
22	A	34	VAL	0	-0.008	0.004	36.172	0.008	0.008	0.000	0.000	0.000	0.000
23	A	35	SER	0	-0.010	-0.030	38.472	0.009	0.009	0.000	0.000	0.000	0.000
24	A	36	ASN	0	0.056	0.017	40.044	0.009	0.009	0.000	0.000	0.000	0.000
25	A	37	THR	0	-0.039	-0.014	41.856	0.007	0.007	0.000	0.000	0.000	0.000
26	A	38	LEU	0	0.037	0.014	40.021	0.006	0.006	0.000	0.000	0.000	0.000
27	A	39	GLU	-1	-0.840	-0.890	43.916	-0.081	-0.081	0.000	0.000	0.000	0.000
28	A	40	ASN	0	-0.001	-0.020	46.431	0.009	0.009	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.813	-0.867	45.748	-0.091	-0.091	0.000	0.000	0.000	0.000
30	A	42	PHE	0	-0.035	-0.027	46.134	0.003	0.003	0.000	0.000	0.000	0.000
31	A	43	LYS	1	0.900	0.944	50.058	0.086	0.086	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.004	0.017	52.145	0.003	0.003	0.000	0.000	0.000	0.000
33	A	45	ARG	1	0.889	0.930	49.357	0.080	0.080	0.000	0.000	0.000	0.000
34	A	46	ALA	0	0.045	0.026	51.791	0.002	0.002	0.000	0.000	0.000	0.000
35	A	47	SER	0	-0.032	-0.031	53.906	0.002	0.002	0.000	0.000	0.000	0.000
36	A	48	GLU	-1	-0.923	-0.949	57.156	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	49	LEU	0	0.016	0.006	53.887	0.002	0.002	0.000	0.000	0.000	0.000
38	A	50	GLN	0	0.055	0.032	56.867	0.001	0.001	0.000	0.000	0.000	0.000
39	A	51	ARG	1	0.927	0.972	58.530	0.056	0.056	0.000	0.000	0.000	0.000
40	A	52	MET	0	-0.010	0.006	60.727	0.001	0.001	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.804	-0.893	58.551	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	54	THR	0	-0.058	-0.051	61.320	0.002	0.002	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.845	-0.909	63.651	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	56	LEU	0	0.023	0.002	62.859	0.002	0.002	0.000	0.000	0.000	0.000
45	A	57	GLN	0	-0.047	-0.028	61.479	0.002	0.002	0.000	0.000	0.000	0.000
46	A	58	ALA	0	-0.028	-0.003	65.696	0.002	0.002	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.727	0.847	69.038	0.041	0.041	0.000	0.000	0.000	0.000
48	A	60	MET	0	0.019	0.000	64.619	0.001	0.001	0.000	0.000	0.000	0.000
49	A	61	LYS	1	0.975	0.992	69.243	0.038	0.038	0.000	0.000	0.000	0.000
50	A	62	LYS	1	0.947	0.976	70.724	0.035	0.035	0.000	0.000	0.000	0.000
51	A	63	LEU	0	0.010	0.001	71.190	0.001	0.001	0.000	0.000	0.000	0.000
52	A	64	GLN	0	-0.041	-0.012	70.565	0.001	0.001	0.000	0.000	0.000	0.000
53	A	65	SER	0	-0.016	0.001	73.851	0.000	0.000	0.000	0.000	0.000	0.000
54	A	66	MET	0	-0.062	-0.013	77.083	0.000	0.000	0.000	0.000	0.000	0.000
55	A	67	LYS	1	1.006	1.005	79.025	0.024	0.024	0.000	0.000	0.000	0.000
56	A	68	ALA	0	0.033	0.013	81.231	0.000	0.000	0.000	0.000	0.000	0.000
57	A	69	GLY	0	0.033	0.004	81.972	0.001	0.001	0.000	0.000	0.000	0.000
58	A	70	SER	0	0.023	0.001	81.786	0.000	0.000	0.000	0.000	0.000	0.000
59	A	71	ASP	-1	-0.880	-0.935	81.160	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.818	0.906	74.281	0.030	0.030	0.000	0.000	0.000	0.000
61	A	73	THR	0	0.070	0.032	76.950	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	74	LYS	1	0.932	0.975	76.981	0.030	0.030	0.000	0.000	0.000	0.000
63	A	75	LEU	0	0.001	-0.009	73.138	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.800	-0.907	72.700	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	77	LYS	1	0.874	0.937	71.596	0.028	0.028	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.816	-0.892	71.299	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	79	VAL	0	0.012	0.001	67.777	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	80	MET	0	0.004	0.019	65.969	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	81	ALA	0	0.038	0.029	66.502	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	82	GLN	0	-0.030	-0.019	65.887	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.943	0.958	62.187	0.040	0.040	0.000	0.000	0.000	0.000
72	A	84	GLN	0	-0.006	-0.001	61.719	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	85	THR	0	-0.018	-0.013	61.167	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	86	PHE	0	-0.014	-0.016	57.309	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	87	ALA	0	0.029	0.019	57.351	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	88	GLN	0	-0.017	-0.019	56.246	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	89	LYS	1	0.848	0.917	56.097	0.053	0.053	0.000	0.000	0.000	0.000
78	A	90	ALA	0	0.030	0.010	54.071	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	91	GLN	0	0.038	0.015	51.448	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	92	ALA	0	0.025	0.029	50.911	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	93	PHE	0	-0.069	-0.035	49.812	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.934	-0.969	46.690	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	95	GLN	0	-0.006	-0.006	46.313	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.796	-0.878	45.592	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.857	0.926	43.427	0.091	0.091	0.000	0.000	0.000	0.000
86	A	98	ALA	0	0.019	-0.001	42.005	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	99	ARG	1	0.806	0.872	40.896	0.085	0.085	0.000	0.000	0.000	0.000
88	A	100	ARG	1	0.763	0.835	40.846	0.098	0.098	0.000	0.000	0.000	0.000
89	A	101	SER	0	-0.025	-0.015	38.230	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.068	-0.041	36.295	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.795	-0.856	35.976	-0.113	-0.113	0.000	0.000	0.000	0.000
92	A	104	GLU	-1	-0.800	-0.880	36.261	-0.136	-0.136	0.000	0.000	0.000	0.000
93	A	105	ARG	1	0.975	1.000	30.168	0.164	0.164	0.000	0.000	0.000	0.000
94	A	106	GLY	0	0.027	0.009	31.841	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	107	LYS	1	0.832	0.883	31.378	0.119	0.119	0.000	0.000	0.000	0.000
96	A	108	LEU	0	-0.030	-0.017	30.825	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	109	VAL	0	0.052	0.025	26.623	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	110	THR	0	0.033	0.022	26.510	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	111	ARG	1	0.908	0.967	26.504	0.165	0.165	0.000	0.000	0.000	0.000
100	A	112	ILE	0	0.023	0.013	23.783	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	113	GLN	0	0.039	0.021	21.630	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	114	THR	0	-0.042	-0.027	21.558	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	115	ALA	0	-0.024	-0.007	22.160	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	116	VAL	0	0.034	0.008	17.903	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	117	LYS	1	0.997	1.008	17.503	0.354	0.354	0.000	0.000	0.000	0.000
106	A	118	SER	0	-0.046	-0.005	17.292	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	119	VAL	0	0.014	-0.011	17.473	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.030	0.014	13.765	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	121	ASN	0	-0.049	-0.041	13.299	-0.101	-0.101	0.000	0.000	0.000	0.000
110	A	122	SER	0	-0.072	-0.035	14.584	0.016	0.016	0.000	0.000	0.000	0.000
111	A	123	GLN	0	-0.019	0.003	14.029	0.041	0.041	0.000	0.000	0.000	0.000
112	A	124	ASP	-1	-0.894	-0.933	8.998	-1.198	-1.198	0.000	0.000	0.000	0.000
113	A	125	ILE	0	-0.045	-0.017	9.045	-0.307	-0.307	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.811	-0.893	6.114	-3.654	-3.654	0.000	0.000	0.000	0.000
115	A	127	LEU	0	-0.026	-0.012	8.967	0.408	0.408	0.000	0.000	0.000	0.000
116	A	128	VAL	0	-0.027	-0.014	10.871	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.001	0.002	12.905	0.075	0.075	0.000	0.000	0.000	0.000
118	A	130	ASP	-1	-0.811	-0.926	15.682	-0.315	-0.315	0.000	0.000	0.000	0.000
119	A	131	ALA	0	0.035	0.004	19.015	0.005	0.005	0.000	0.000	0.000	0.000
120	A	132	ASN	0	-0.121	-0.063	20.197	0.016	0.016	0.000	0.000	0.000	0.000
121	A	133	ALA	0	-0.007	0.005	18.776	0.029	0.029	0.000	0.000	0.000	0.000
122	A	134	VAL	0	-0.042	-0.024	15.730	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	135	ALA	0	-0.011	-0.003	18.199	0.011	0.011	0.000	0.000	0.000	0.000
124	A	136	TYR	0	-0.009	-0.011	15.773	0.023	0.023	0.000	0.000	0.000	0.000
125	A	137	ASN	0	-0.039	-0.017	14.815	0.017	0.017	0.000	0.000	0.000	0.000
126	A	138	SER	0	0.044	0.023	11.431	0.023	0.023	0.000	0.000	0.000	0.000
127	A	139	SER	0	-0.010	-0.026	14.476	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	140	ASP	-1	-0.966	-0.966	8.061	-1.260	-1.260	0.000	0.000	0.000	0.000
129	A	141	VAL	0	0.020	0.029	9.848	-0.145	-0.145	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.854	0.908	11.893	0.750	0.750	0.000	0.000	0.000	0.000
131	A	143	ASP	-1	-0.776	-0.847	14.674	-0.468	-0.468	0.000	0.000	0.000	0.000
132	A	144	ILE	0	0.014	-0.005	15.973	0.033	0.033	0.000	0.000	0.000	0.000
133	A	145	THR	0	-0.029	-0.053	18.775	0.040	0.040	0.000	0.000	0.000	0.000
134	A	146	ALA	0	0.008	0.003	22.231	0.027	0.027	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.780	-0.866	19.850	-0.420	-0.420	0.000	0.000	0.000	0.000
136	A	148	VAL	0	0.014	0.010	20.574	0.020	0.020	0.000	0.000	0.000	0.000
137	A	149	LEU	0	0.011	0.009	23.110	0.029	0.029	0.000	0.000	0.000	0.000
138	A	150	LYS	1	0.846	0.908	23.433	0.354	0.354	0.000	0.000	0.000	0.000
139	A	151	GLN	0	0.049	0.028	22.637	0.052	0.052	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.004	0.015	25.633	0.014	0.014	0.000	0.000	0.000	0.000
141	A	153	LYS	1	0.852	0.923	26.968	0.281	0.281	0.000	0.000	0.000	0.000

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