FMO DATABASE

FMODB ID: 4J54N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1461649.607992
FMO2-HF: Nuclear repulsion	1401437.538808
FMO2-HF: Total energy	-60212.069183
FMO2-MP2: Total energy	-60391.215698

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.
4.663	-4.78	34.471	-14.091	-10.936	0.141

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 : -0.827 / q_NPA : -0.896

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	-0.898	-0.917	3.313	40.327	42.939	0.001	-1.126	-1.487	0.000
4	A	5	GLU	-1	-0.913	-0.953	5.153	33.666	33.791	-0.001	-0.004	-0.119	0.000
5	A	6	ARG	1	0.725	0.818	1.690	-122.648	-134.828	34.471	-12.961	-9.330	0.141
6	A	7	THR	0	-0.002	0.004	8.342	-1.057	-1.057	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.025	0.007	9.515	4.228	4.228	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.016	-0.015	10.793	-1.824	-1.824	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.041	-0.016	12.634	0.370	0.370	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.018	-0.001	14.179	0.133	0.133	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.851	-0.915	16.766	16.038	16.038	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.027	0.021	20.284	-0.556	-0.556	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.905	0.940	14.164	-17.913	-17.913	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.050	0.029	20.580	-0.719	-0.719	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.012	0.022	21.194	0.961	0.961	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.059	0.044	22.976	-0.685	-0.685	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.024	-0.006	24.391	0.533	0.533	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.007	-0.002	26.017	-0.388	-0.388	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.031	0.005	28.143	0.040	0.040	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.014	0.007	30.692	-0.247	-0.247	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.021	-0.027	33.269	-0.091	-0.091	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.807	-0.905	36.309	8.978	8.978	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.813	0.898	38.382	-7.679	-7.679	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.033	0.017	35.349	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.827	-0.871	35.435	8.174	8.174	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.010	-0.009	30.379	0.200	0.200	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.037	-0.006	33.969	-0.253	-0.253	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.056	-0.035	32.244	0.415	0.415	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.047	0.011	33.756	-0.305	-0.305	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.047	-0.015	35.239	0.081	0.081	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.703	-0.823	33.954	9.240	9.240	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.809	0.917	37.736	-7.734	-7.734	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.009	-0.005	41.069	-0.147	-0.147	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.008	-0.012	38.787	0.281	0.281	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.001	0.000	37.712	-0.228	-0.228	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.025	0.002	41.036	0.070	0.070	0.000	0.000	0.000	0.000
37	A	38	HIS	0	-0.021	-0.031	44.119	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.031	0.008	46.244	0.054	0.054	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.822	-0.917	47.675	6.848	6.848	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.773	0.895	43.326	-7.127	-7.127	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.031	0.019	43.270	0.032	0.032	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.036	0.023	39.630	0.085	0.085	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.062	-0.018	34.725	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	45	TRP	0	-0.007	0.003	35.112	0.120	0.120	0.000	0.000	0.000	0.000
45	A	46	HIS	1	0.814	0.891	30.019	-9.641	-9.641	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.019	0.005	25.424	-0.234	-0.234	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.016	0.020	30.010	0.082	0.082	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.120	-0.084	25.830	0.661	0.661	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.092	0.060	27.121	-0.334	-0.334	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.017	0.000	25.539	0.644	0.644	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.064	-0.032	20.498	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.906	-0.956	23.345	11.451	11.451	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.941	-0.983	20.868	15.217	15.217	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.029	-0.009	20.435	-0.423	-0.423	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.865	-0.905	21.443	12.087	12.087	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.042	-0.041	20.074	1.468	1.468	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.013	-0.010	17.397	-0.579	-0.579	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.025	-0.003	20.673	-0.117	-0.117	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.829	-0.924	22.213	12.392	12.392	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.035	0.032	23.728	-0.534	-0.534	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.016	-0.002	23.891	-0.449	-0.449	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.048	-0.028	25.862	-0.455	-0.455	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.745	0.851	27.132	-11.483	-11.483	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.763	-0.885	27.573	10.273	10.273	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.023	-0.006	29.895	-0.331	-0.331	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.048	-0.012	31.615	-0.465	-0.465	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.911	-0.939	32.191	9.325	9.325	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.764	-0.898	31.957	9.591	9.591	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.067	-0.066	34.516	-0.309	-0.309	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.082	0.049	37.163	-0.229	-0.229	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.085	-0.030	35.909	-0.163	-0.163	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.893	0.936	34.419	-8.141	-8.141	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.005	-0.007	29.726	-0.160	-0.160	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.862	0.923	30.196	-9.418	-9.418	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.020	0.008	24.684	0.009	0.009	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.040	-0.022	26.086	-0.064	-0.064	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.814	0.881	20.459	-14.116	-14.116	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.008	0.015	14.450	-0.159	-0.159	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.026	-0.021	19.346	0.184	0.184	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.013	0.005	16.540	0.520	0.520	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.016	-0.009	14.837	-0.673	-0.673	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.021	-0.017	16.023	0.588	0.588	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.015	0.013	14.164	-0.341	-0.341	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.001	0.005	17.587	-0.403	-0.403	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.858	0.923	17.931	-15.815	-15.815	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.015	0.023	22.267	-0.505	-0.505	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.019	-0.034	25.565	0.267	0.267	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.857	-0.921	26.597	11.840	11.840	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.002	0.002	23.940	0.068	0.068	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.001	0.019	22.063	0.950	0.950	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.052	-0.033	16.171	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.002	-0.003	19.969	-0.180	-0.180	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.025	-0.005	14.024	0.313	0.313	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.880	0.927	17.983	-13.587	-13.587	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.025	-0.036	16.398	1.645	1.645	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.011	-0.009	19.423	-0.915	-0.915	0.000	0.000	0.000	0.000
97	A	98	TRP	0	0.037	0.016	18.534	0.814	0.814	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.006	0.016	23.020	-0.466	-0.466	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.015	-0.006	25.712	0.160	0.160	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.760	-0.849	28.665	9.540	9.540	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.021	0.010	32.329	0.108	0.108	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.910	-0.956	34.893	9.015	9.015	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.010	-0.013	36.880	-0.144	-0.144	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.005	-0.012	40.379	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.025	0.009	36.969	-0.141	-0.141	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.035	-0.028	42.368	-0.133	-0.133	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.040	-0.008	38.585	0.067	0.067	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.020	-0.015	40.852	-0.222	-0.222	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.001	0.006	39.606	0.112	0.112	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.036	0.038	38.219	-0.232	-0.232	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.018	-0.005	39.692	0.117	0.117	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.005	-0.021	38.338	-0.158	-0.158	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.906	-0.952	40.417	7.497	7.497	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.891	-0.940	35.083	9.000	9.000	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.057	-0.018	35.496	0.105	0.105	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.064	-0.038	38.985	-0.255	-0.255	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.875	-0.929	40.347	7.332	7.332	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.039	0.011	37.279	0.274	0.274	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.025	-0.029	38.431	-0.161	-0.161	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.012	-0.018	36.005	0.222	0.222	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.008	0.006	37.188	-0.236	-0.236	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.001	-0.019	37.532	0.267	0.267	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.846	0.889	35.350	-8.283	-8.283	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.820	-0.903	37.252	8.250	8.250	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.837	-0.885	40.348	7.520	7.520	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.014	0.010	31.308	0.138	0.138	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.029	-0.016	36.503	0.166	0.166	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.004	0.003	37.480	0.085	0.085	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.029	0.013	37.672	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.002	-0.013	30.507	0.100	0.100	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.044	-0.019	35.909	0.084	0.084	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.017	0.002	38.502	-0.085	-0.085	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.010	0.002	36.180	-0.087	-0.087	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.046	-0.038	36.512	0.046	0.046	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.014	-0.007	31.056	0.063	0.063	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.819	0.886	30.329	-9.271	-9.271	0.000	0.000	0.000	0.000
137	A	138	MET	0	0.002	0.013	24.593	0.343	0.343	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.064	0.029	23.171	0.015	0.015	0.000	0.000	0.000	0.000
139	A	140	GLN	0	0.048	0.013	22.214	-0.598	-0.598	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.020	-0.008	25.051	0.201	0.201	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.916	0.967	27.627	-10.159	-10.159	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.064	-0.018	23.030	-0.154	-0.154	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.094	0.036	19.462	-0.101	-0.101	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.008	-0.016	24.875	-0.151	-0.151	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.019	-0.015	27.539	-0.224	-0.224	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.843	-0.909	23.055	13.684	13.684	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.008	0.001	25.729	-0.087	-0.087	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.072	-0.030	27.668	-0.264	-0.264	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.846	0.902	24.775	-12.665	-12.665	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.842	-0.901	23.340	13.469	13.469	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.766	0.862	27.560	-9.664	-9.664	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.015	0.010	30.874	-0.343	-0.343	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.035	-0.001	32.804	-0.329	-0.329	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.018	-0.020	33.901	0.182	0.182	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.046	0.018	33.019	0.154	0.154	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.010	0.000	31.745	-0.270	-0.270	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.001	-0.003	35.089	0.071	0.071	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.049	-0.001	34.040	0.010	0.010	0.000	0.000	0.000	0.000

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