FMO DATABASE

FMODB ID: KR1J3

Calculation Name: 1SG2-A-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	142
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1046622.78895
FMO2-HF: Nuclear repulsion	990955.123927
FMO2-HF: Total energy	-55667.665023
FMO2-MP2: Total energy	-55828.647927

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:ACE )

Summations of interaction energy for fragment #1(A:12:ACE )

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.
-0.837	0.303	-0.006	-0.553	-0.58	-0.001

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

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 : -0.025

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	14	ASP	-1	-0.897	-0.927	3.855	-0.655	0.485	-0.006	-0.553	-0.580	-0.001
4	A	15	LYS	1	0.849	0.926	7.257	0.030	0.030	0.000	0.000	0.000	0.000
5	A	16	ILE	0	-0.015	-0.022	8.718	0.076	0.076	0.000	0.000	0.000	0.000
6	A	17	ALA	0	-0.037	-0.018	12.307	0.050	0.050	0.000	0.000	0.000	0.000
7	A	18	ILE	0	0.008	0.017	15.621	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	19	VAL	0	0.028	0.009	19.207	0.022	0.022	0.000	0.000	0.000	0.000
9	A	20	ASN	0	0.068	0.033	22.449	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	21	MET	0	0.034	0.010	24.836	0.009	0.009	0.000	0.000	0.000	0.000
11	A	22	GLY	0	-0.019	0.000	27.808	0.005	0.005	0.000	0.000	0.000	0.000
12	A	23	SER	0	-0.072	-0.072	29.747	0.005	0.005	0.000	0.000	0.000	0.000
13	A	24	LEU	0	0.045	0.055	26.404	0.005	0.005	0.000	0.000	0.000	0.000
14	A	25	PHE	0	-0.011	0.016	30.431	0.005	0.005	0.000	0.000	0.000	0.000
15	A	26	GLN	0	0.043	0.005	32.798	0.002	0.002	0.000	0.000	0.000	0.000
16	A	27	GLN	0	0.038	0.018	31.099	0.000	0.000	0.000	0.000	0.000	0.000
17	A	28	VAL	0	0.020	-0.004	30.667	0.004	0.004	0.000	0.000	0.000	0.000
18	A	29	ALA	0	0.000	0.021	33.970	0.003	0.003	0.000	0.000	0.000	0.000
19	A	30	GLN	0	-0.004	-0.008	37.359	0.001	0.001	0.000	0.000	0.000	0.000
20	A	31	LYS	1	0.908	0.973	31.595	0.012	0.012	0.000	0.000	0.000	0.000
21	A	32	THR	0	-0.062	-0.047	34.958	0.002	0.002	0.000	0.000	0.000	0.000
22	A	33	GLY	0	0.003	0.011	37.846	0.001	0.001	0.000	0.000	0.000	0.000
23	A	34	VAL	0	0.001	0.003	38.406	0.000	0.000	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.034	-0.022	40.589	0.000	0.000	0.000	0.000	0.000	0.000
25	A	36	ASN	0	0.077	0.014	42.191	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.021	-0.004	43.953	0.001	0.001	0.000	0.000	0.000	0.000
27	A	38	LEU	0	0.012	-0.002	42.784	0.000	0.000	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.943	-0.956	46.402	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	40	ASN	0	0.005	-0.022	48.611	0.001	0.001	0.000	0.000	0.000	0.000
30	A	41	GLU	-1	-0.857	-0.898	47.950	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	42	PHE	0	-0.031	-0.029	48.177	0.000	0.000	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.954	1.005	52.494	0.011	0.011	0.000	0.000	0.000	0.000
33	A	44	GLY	0	-0.022	-0.001	54.768	0.001	0.001	0.000	0.000	0.000	0.000
34	A	45	ARG	1	0.993	0.978	52.587	0.018	0.018	0.000	0.000	0.000	0.000
35	A	46	ALA	0	0.021	0.020	54.761	0.000	0.000	0.000	0.000	0.000	0.000
36	A	47	SER	0	-0.021	-0.009	56.909	0.000	0.000	0.000	0.000	0.000	0.000
37	A	48	GLU	-1	-0.976	-0.989	60.014	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	49	LEU	0	0.003	-0.001	57.238	0.000	0.000	0.000	0.000	0.000	0.000
39	A	50	GLN	0	0.090	0.042	60.061	0.000	0.000	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.914	0.959	61.572	0.011	0.011	0.000	0.000	0.000	0.000
41	A	52	MET	0	-0.030	-0.019	63.994	0.000	0.000	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.843	-0.908	62.319	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	54	THR	0	-0.077	-0.050	64.426	0.000	0.000	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.894	-0.951	66.922	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	56	LEU	0	0.002	-0.007	66.858	0.000	0.000	0.000	0.000	0.000	0.000
46	A	57	GLN	0	-0.006	0.011	64.257	0.000	0.000	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.025	-0.009	69.132	0.000	0.000	0.000	0.000	0.000	0.000
48	A	59	LYS	1	0.840	0.935	72.430	0.012	0.012	0.000	0.000	0.000	0.000
49	A	60	MET	0	0.030	-0.008	68.673	0.000	0.000	0.000	0.000	0.000	0.000
50	A	61	LYS	1	0.952	0.985	73.060	0.011	0.011	0.000	0.000	0.000	0.000
51	A	62	LYS	1	0.978	0.986	74.543	0.010	0.010	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.022	-0.023	75.211	0.000	0.000	0.000	0.000	0.000	0.000
53	A	64	GLN	0	-0.046	0.006	74.919	0.000	0.000	0.000	0.000	0.000	0.000
54	A	65	SER	0	-0.027	-0.003	77.899	0.000	0.000	0.000	0.000	0.000	0.000
55	A	66	MET	0	-0.045	-0.005	81.174	0.000	0.000	0.000	0.000	0.000	0.000
56	A	67	LYS	1	0.967	0.995	83.241	0.008	0.008	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.031	0.005	85.471	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	GLY	0	0.044	0.013	86.074	0.000	0.000	0.000	0.000	0.000	0.000
59	A	70	SER	0	-0.002	-0.013	86.108	0.000	0.000	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.849	-0.916	85.167	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.963	0.968	78.727	0.011	0.011	0.000	0.000	0.000	0.000
62	A	73	THR	0	0.011	0.003	81.108	0.000	0.000	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.935	0.963	80.832	0.009	0.009	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.028	-0.014	77.137	0.000	0.000	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.910	-0.955	76.683	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	77	LYS	1	0.946	0.961	75.975	0.010	0.010	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.916	-0.961	74.825	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	79	VAL	0	0.068	0.027	72.035	0.000	0.000	0.000	0.000	0.000	0.000
69	A	80	MET	0	-0.067	-0.039	69.717	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	81	ALA	0	-0.002	0.025	71.263	0.000	0.000	0.000	0.000	0.000	0.000
71	A	82	GLN	0	0.009	-0.012	69.365	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	83	ARG	1	0.942	0.975	66.398	0.015	0.015	0.000	0.000	0.000	0.000
73	A	84	GLN	0	0.035	0.015	65.610	0.000	0.000	0.000	0.000	0.000	0.000
74	A	85	THR	0	0.024	0.012	65.017	0.000	0.000	0.000	0.000	0.000	0.000
75	A	86	PHE	0	-0.034	-0.027	60.694	0.000	0.000	0.000	0.000	0.000	0.000
76	A	87	ALA	0	-0.003	0.002	60.671	0.000	0.000	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.026	0.013	60.047	0.000	0.000	0.000	0.000	0.000	0.000
78	A	89	LYS	1	0.907	0.959	59.921	0.014	0.014	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.011	-0.003	57.403	0.000	0.000	0.000	0.000	0.000	0.000
80	A	91	GLN	0	-0.032	-0.021	54.481	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	ALA	0	0.099	0.062	54.773	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	93	PHE	0	-0.058	-0.030	52.145	0.000	0.000	0.000	0.000	0.000	0.000
83	A	94	GLU	-1	-0.923	-0.973	50.074	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	95	GLN	0	0.003	0.018	49.798	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.883	-0.954	49.107	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.963	0.981	46.240	0.023	0.023	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.026	0.012	45.512	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.901	0.959	44.135	0.022	0.022	0.000	0.000	0.000	0.000
89	A	100	ARG	1	0.831	0.899	43.741	0.021	0.021	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.038	-0.016	42.772	0.000	0.000	0.000	0.000	0.000	0.000
91	A	102	ASN	0	-0.033	-0.016	39.951	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	103	GLU	-1	-0.867	-0.926	38.888	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	104	GLU	-1	-0.850	-0.930	38.749	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	105	ARG	1	0.967	0.988	33.044	0.053	0.053	0.000	0.000	0.000	0.000
95	A	106	GLY	0	0.009	-0.011	34.656	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.904	0.932	33.867	0.023	0.023	0.000	0.000	0.000	0.000
97	A	108	LEU	0	-0.027	-0.015	33.308	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.045	0.023	29.686	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	110	THR	0	-0.028	-0.009	28.878	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	111	ARG	1	0.896	0.950	28.547	0.020	0.020	0.000	0.000	0.000	0.000
101	A	112	ILE	0	0.023	0.015	26.561	0.002	0.002	0.000	0.000	0.000	0.000
102	A	113	GLN	0	0.047	0.029	23.983	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	114	THR	0	-0.068	-0.029	23.683	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	115	ALA	0	-0.013	-0.011	23.915	0.004	0.004	0.000	0.000	0.000	0.000
105	A	116	VAL	0	0.051	0.021	20.014	0.005	0.005	0.000	0.000	0.000	0.000
106	A	117	LYS	1	0.993	1.004	19.371	0.046	0.046	0.000	0.000	0.000	0.000
107	A	118	SER	0	-0.091	-0.026	19.018	0.008	0.008	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.026	-0.007	18.994	0.014	0.014	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.021	0.000	15.496	0.010	0.010	0.000	0.000	0.000	0.000
110	A	121	ASN	0	-0.035	-0.015	14.704	0.014	0.014	0.000	0.000	0.000	0.000
111	A	122	SER	0	-0.091	-0.035	15.297	0.030	0.030	0.000	0.000	0.000	0.000
112	A	123	GLN	0	-0.016	-0.012	14.838	0.015	0.015	0.000	0.000	0.000	0.000
113	A	124	ASP	-1	-0.876	-0.915	9.784	0.222	0.222	0.000	0.000	0.000	0.000
114	A	125	ILE	0	-0.090	-0.034	10.088	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.769	-0.886	7.947	-0.478	-0.478	0.000	0.000	0.000	0.000
116	A	127	LEU	0	-0.040	-0.018	11.362	0.022	0.022	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.026	-0.018	14.082	0.008	0.008	0.000	0.000	0.000	0.000
118	A	129	VAL	0	-0.027	-0.017	16.729	0.008	0.008	0.000	0.000	0.000	0.000
119	A	130	ASP	-1	-0.880	-0.954	19.304	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	131	ALA	0	0.036	0.003	22.901	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	132	ASN	0	-0.042	-0.001	23.951	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	133	ALA	0	-0.040	-0.026	23.017	0.003	0.003	0.000	0.000	0.000	0.000
123	A	134	VAL	0	-0.033	-0.016	19.958	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	135	ALA	0	-0.024	-0.011	22.745	0.014	0.014	0.000	0.000	0.000	0.000
125	A	136	TYR	0	-0.012	-0.021	19.347	0.013	0.013	0.000	0.000	0.000	0.000
126	A	137	ASN	0	-0.030	-0.007	17.993	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	138	SER	0	0.035	0.022	14.747	0.018	0.018	0.000	0.000	0.000	0.000
128	A	139	SER	0	0.028	-0.012	16.133	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	140	ASP	-1	-0.958	-0.964	10.057	-0.212	-0.212	0.000	0.000	0.000	0.000
130	A	141	VAL	0	-0.024	0.014	12.488	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	142	LYS	1	0.821	0.889	14.720	0.039	0.039	0.000	0.000	0.000	0.000
132	A	143	ASP	-1	-0.747	-0.838	16.847	-0.091	-0.091	0.000	0.000	0.000	0.000
133	A	144	ILE	0	-0.021	-0.020	17.603	0.019	0.019	0.000	0.000	0.000	0.000
134	A	145	THR	0	-0.009	-0.060	20.573	0.008	0.008	0.000	0.000	0.000	0.000
135	A	146	ALA	0	0.004	0.004	24.269	0.006	0.006	0.000	0.000	0.000	0.000
136	A	147	ASP	-1	-0.832	-0.918	20.654	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	148	VAL	0	-0.001	0.000	22.321	0.006	0.006	0.000	0.000	0.000	0.000
138	A	149	LEU	0	0.001	0.011	24.699	0.004	0.004	0.000	0.000	0.000	0.000
139	A	150	LYS	1	0.903	0.942	26.243	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	151	GLN	0	0.009	0.024	24.284	0.007	0.007	0.000	0.000	0.000	0.000
141	A	152	VAL	0	-0.044	-0.023	27.183	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	LYS	0	0.051	0.043	28.569	-0.012	-0.012	0.000	0.000	0.000	0.000

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