FMO DATABASE

FMODB ID: KGJ63

Calculation Name: 1SJY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SJY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RVK2

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1462336.217176
FMO2-HF: Nuclear repulsion	1402124.437039
FMO2-HF: Total energy	-60211.780137
FMO2-MP2: Total energy	-60390.940631

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
5.85	-3.694	35.739	-14.138	-12.058	0.139

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.831 / q_NPA : -0.900

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	4	ASP	-1	-0.893	-0.914	2.970	38.116	40.672	0.050	-0.988	-1.619	0.002
4	A	5	GLU	-1	-0.921	-0.961	4.872	33.344	33.484	-0.001	-0.009	-0.130	0.000
5	A	6	ARG	1	0.737	0.830	1.712	-116.848	-129.088	35.690	-13.141	-10.309	0.137
6	A	7	THR	0	0.011	0.008	7.929	-1.550	-1.550	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.010	-0.003	9.401	4.106	4.106	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.008	-0.008	11.075	-2.067	-2.067	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.046	-0.025	12.918	0.471	0.471	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.006	0.005	13.995	-0.292	-0.292	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.825	-0.914	16.563	15.779	15.779	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.025	0.025	20.156	-0.520	-0.520	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.928	0.959	13.847	-18.229	-18.229	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.023	0.017	20.287	-0.701	-0.701	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.024	0.017	21.030	0.926	0.926	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.062	0.024	22.931	-0.672	-0.672	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.057	-0.020	24.287	0.504	0.504	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.015	0.010	25.943	-0.352	-0.352	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.035	-0.006	27.942	0.085	0.085	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.015	0.003	30.558	-0.228	-0.228	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.027	-0.019	33.142	0.034	0.034	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.885	-0.964	36.064	8.685	8.685	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.804	0.896	38.317	-7.674	-7.674	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.021	0.017	34.918	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.809	-0.867	35.190	8.202	8.202	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.004	-0.012	30.121	0.211	0.211	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.034	-0.001	33.386	-0.246	-0.246	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.047	-0.031	31.974	0.409	0.409	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.039	0.007	33.477	-0.311	-0.311	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.037	-0.019	35.038	0.076	0.076	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.730	-0.831	33.809	9.259	9.259	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.870	0.930	37.611	-7.701	-7.701	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.011	0.016	40.974	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.005	-0.007	38.438	0.265	0.265	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.006	-0.005	37.161	-0.204	-0.204	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.030	0.008	40.505	0.046	0.046	0.000	0.000	0.000	0.000
37	A	38	HIS	0	-0.004	-0.024	43.796	-0.084	-0.084	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.052	-0.008	45.967	0.062	0.062	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.818	-0.903	47.597	6.897	6.897	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.784	0.899	42.931	-7.158	-7.158	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.015	0.011	42.926	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.020	0.016	39.670	0.116	0.116	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.037	-0.011	34.569	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	45	TRP	0	0.005	0.007	35.009	0.123	0.123	0.000	0.000	0.000	0.000
45	A	46	HIS	1	0.811	0.902	29.962	-9.621	-9.621	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.004	0.003	25.179	-0.224	-0.224	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.022	0.030	29.877	0.050	0.050	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.116	-0.078	25.493	0.682	0.682	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.088	0.053	26.575	-0.382	-0.382	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.033	-0.016	25.179	0.640	0.640	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.048	-0.017	20.715	-0.117	-0.117	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.915	-0.967	23.608	11.381	11.381	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.933	-0.978	21.196	15.004	15.004	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.030	-0.012	20.776	-0.408	-0.408	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.873	-0.900	21.734	12.034	12.034	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.046	-0.044	20.248	1.382	1.382	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.037	0.002	17.371	-0.508	-0.508	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.007	0.007	20.514	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.860	-0.934	21.976	12.249	12.249	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.038	0.025	23.611	-0.520	-0.520	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.026	-0.002	23.586	-0.422	-0.422	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.047	-0.026	25.588	-0.465	-0.465	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.766	0.851	27.191	-11.438	-11.438	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.791	-0.885	27.532	10.217	10.217	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.013	-0.001	29.695	-0.351	-0.351	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.040	-0.009	31.374	-0.472	-0.472	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.923	-0.955	32.457	9.247	9.247	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.766	-0.892	31.767	9.659	9.659	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.058	-0.064	34.402	-0.294	-0.294	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.043	0.030	36.982	-0.241	-0.241	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.098	-0.051	35.698	-0.152	-0.152	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.932	0.975	34.493	-8.132	-8.132	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.005	-0.007	29.671	-0.133	-0.133	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.881	0.932	29.893	-9.549	-9.549	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.010	0.007	24.327	0.005	0.005	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.029	-0.019	26.042	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.812	0.879	20.356	-14.212	-14.212	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.020	0.012	14.392	-0.193	-0.193	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.033	-0.020	19.299	0.096	0.096	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.021	0.002	16.309	0.647	0.647	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.005	-0.006	14.470	-0.771	-0.771	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.033	-0.021	15.502	0.686	0.686	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.007	-0.003	14.005	-0.402	-0.402	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.002	0.016	17.288	-0.411	-0.411	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.862	0.922	17.696	-15.980	-15.980	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.015	0.024	22.050	-0.535	-0.535	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.001	-0.022	25.308	0.264	0.264	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.876	-0.934	26.360	11.932	11.932	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.024	-0.010	23.520	0.123	0.123	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.023	0.028	21.717	0.936	0.936	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.055	-0.032	15.834	0.055	0.055	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.002	-0.005	19.695	-0.212	-0.212	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.036	-0.013	13.747	0.410	0.410	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.891	0.943	17.713	-13.718	-13.718	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.030	-0.028	16.172	1.833	1.833	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.003	0.002	19.279	-0.939	-0.939	0.000	0.000	0.000	0.000
97	A	98	TRP	0	0.042	0.017	18.545	0.808	0.808	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.012	0.020	22.857	-0.526	-0.526	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.010	-0.009	25.572	0.167	0.167	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.801	-0.904	28.372	9.748	9.748	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.010	0.012	31.926	0.099	0.099	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.922	-0.968	34.851	8.902	8.902	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.003	-0.011	36.688	-0.135	-0.135	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.025	-0.010	40.148	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.020	-0.001	36.778	-0.090	-0.090	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.027	-0.020	42.073	-0.106	-0.106	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.042	-0.006	38.494	0.088	0.088	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.021	-0.014	40.888	-0.228	-0.228	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.007	-0.003	39.487	0.095	0.095	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.011	0.032	38.334	-0.234	-0.234	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.048	-0.032	39.586	0.106	0.106	0.000	0.000	0.000	0.000
112	A	113	THR	0	0.034	0.018	37.981	-0.121	-0.121	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.930	-0.965	40.309	7.458	7.458	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.910	-0.953	34.927	9.051	9.051	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.056	-0.011	35.142	0.126	0.126	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.055	-0.052	38.524	-0.252	-0.252	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.893	-0.954	40.010	7.294	7.294	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.031	0.017	36.997	0.273	0.273	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.011	-0.015	38.021	-0.173	-0.173	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.021	-0.011	35.758	0.218	0.218	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.001	0.007	37.156	-0.239	-0.239	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.002	-0.013	37.459	0.271	0.271	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.888	0.930	35.138	-8.401	-8.401	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.848	-0.939	37.289	8.243	8.243	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.831	-0.890	40.170	7.534	7.534	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.000	0.004	31.135	0.161	0.161	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.032	-0.023	36.126	0.163	0.163	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.008	0.006	37.140	0.099	0.099	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.033	0.015	37.217	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.029	-0.030	29.811	0.117	0.117	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.036	-0.014	35.422	0.086	0.086	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.016	0.001	37.782	-0.080	-0.080	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.017	0.006	35.803	-0.108	-0.108	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.037	-0.038	36.773	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.030	-0.004	30.795	0.072	0.072	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.823	0.885	30.137	-9.301	-9.301	0.000	0.000	0.000	0.000
137	A	138	MET	0	0.003	0.017	24.232	0.288	0.288	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.071	0.028	22.903	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	140	GLN	0	0.052	0.010	21.964	-0.599	-0.599	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.012	0.002	24.866	0.217	0.217	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.936	0.978	27.399	-10.205	-10.205	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.062	-0.025	22.757	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.081	0.033	19.227	0.049	0.049	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.001	-0.017	24.691	-0.141	-0.141	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.027	-0.024	27.009	-0.212	-0.212	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.854	-0.909	22.261	14.102	14.102	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.009	0.001	25.178	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.054	-0.025	27.165	-0.249	-0.249	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.869	0.918	24.286	-12.855	-12.855	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.842	-0.893	22.932	13.640	13.640	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.878	0.945	27.202	-10.037	-10.037	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.011	0.012	30.580	-0.348	-0.348	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.053	-0.017	32.441	-0.335	-0.335	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.004	-0.010	33.532	0.189	0.189	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.023	0.007	32.589	0.164	0.164	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.002	-0.011	31.399	-0.266	-0.266	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.004	-0.007	34.662	0.049	0.049	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.026	0.014	34.191	0.077	0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)