FMO DATABASE

FMODB ID: 2JQNR

Calculation Name: 4P0J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P0J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UBH0

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	146
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1355351.729818
FMO2-HF: Nuclear repulsion	1297806.573854
FMO2-HF: Total energy	-57545.155964
FMO2-MP2: Total energy	-57709.586613

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-12.375	-8.02	3.583	-3.475	-4.464	0.025

Interaction energy analysis for fragmet #1(A:4:SER)

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 : -0.004

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	6	ALA	0	-0.010	0.001	2.212	-8.581	-4.960	3.577	-3.339	-3.859	0.025
4	A	7	LEU	0	-0.003	0.002	3.799	-0.738	-0.612	0.008	0.015	-0.149	0.001
5	A	150	CYS	0	-0.081	-0.020	6.980	-0.551	-0.551	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.032	0.010	8.090	0.051	0.051	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.911	0.965	10.976	-0.230	-0.230	0.000	0.000	0.000	0.000
8	A	11	MET	0	0.017	0.013	13.521	0.031	0.031	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.937	0.973	16.387	-0.142	-0.142	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.670	-0.806	20.043	0.033	0.033	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.056	0.019	22.697	0.005	0.005	0.000	0.000	0.000	0.000
12	A	15	ALA	0	-0.075	-0.032	25.563	0.001	0.001	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.041	-0.026	24.016	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.830	0.924	24.038	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.016	-0.010	18.590	0.006	0.006	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.019	0.019	16.239	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.106	-0.130	16.321	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.028	0.024	13.138	0.001	0.001	0.000	0.000	0.000	0.000
19	A	22	HIS	0	-0.014	-0.008	17.286	0.008	0.008	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.027	-0.019	20.662	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	ASN	0	-0.036	-0.023	15.082	0.007	0.007	0.000	0.000	0.000	0.000
22	A	25	GLN	0	0.059	0.043	18.304	0.003	0.003	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.020	0.009	15.111	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.015	0.006	18.211	0.017	0.017	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.047	0.018	20.004	0.003	0.003	0.000	0.000	0.000	0.000
26	A	29	GLY	0	-0.015	-0.030	22.290	0.003	0.003	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.006	-0.006	23.285	0.008	0.008	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.057	-0.026	24.329	0.007	0.007	0.000	0.000	0.000	0.000
29	A	32	HIS	0	-0.009	0.002	27.085	0.005	0.005	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.021	0.019	26.356	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.002	0.004	28.447	0.006	0.006	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.927	0.946	24.535	0.041	0.041	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.069	0.050	22.312	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.022	-0.001	20.413	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.943	0.960	15.404	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.037	0.012	16.451	0.022	0.022	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.886	-0.953	10.827	-0.403	-0.403	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-1.002	-1.003	8.111	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	42	ILE	0	-0.017	-0.017	8.911	-0.191	-0.191	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.046	-0.025	4.803	-0.285	-0.257	-0.001	-0.001	-0.026	0.000
41	A	44	VAL	0	0.020	0.003	6.915	-0.064	-0.064	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.001	0.003	5.729	0.230	0.230	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.016	0.011	8.953	-0.163	-0.163	0.000	0.000	0.000	0.000
44	A	47	ASN	0	0.003	-0.026	11.575	0.022	0.022	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.942	0.963	12.326	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	49	TRP	0	-0.059	-0.008	13.895	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.052	-0.019	17.971	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.846	-0.929	19.521	0.083	0.083	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.034	-0.018	19.233	0.006	0.006	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.023	-0.003	20.294	0.014	0.014	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.014	0.000	22.513	0.005	0.005	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.029	-0.013	17.964	0.010	0.010	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.019	0.032	16.806	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.032	-0.025	12.445	0.051	0.051	0.000	0.000	0.000	0.000
55	A	58	ILE	0	0.007	0.007	10.400	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.019	-0.004	10.007	0.057	0.057	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.030	0.013	7.928	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.008	-0.009	8.864	0.083	0.083	0.000	0.000	0.000	0.000
59	A	62	GLN	0	0.014	0.000	8.256	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.015	0.037	4.352	-0.065	-0.017	-0.001	-0.005	-0.041	0.000
61	A	64	GLY	0	-0.026	-0.006	3.932	-1.963	-1.648	0.000	-0.100	-0.215	-0.001
62	A	65	SER	0	-0.049	-0.056	5.505	0.460	0.460	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.007	0.008	8.161	0.220	0.220	0.000	0.000	0.000	0.000
64	A	67	CYS	0	-0.026	-0.001	9.669	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.001	0.005	11.608	0.033	0.033	0.000	0.000	0.000	0.000
66	A	69	SER	0	0.029	0.022	14.734	0.031	0.031	0.000	0.000	0.000	0.000
67	A	70	CYS	0	-0.012	0.008	17.586	0.011	0.011	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.032	0.028	20.741	0.009	0.009	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.001	-0.023	22.708	0.004	0.004	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.008	0.019	25.295	0.006	0.006	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.016	0.028	28.439	0.001	0.001	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.934	-0.969	29.714	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.023	0.009	24.602	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.060	-0.053	24.184	0.002	0.002	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.069	-0.013	18.191	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.011	-0.010	19.636	0.006	0.006	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.015	-0.012	13.352	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.860	-0.929	14.994	-0.215	-0.215	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.044	-0.012	13.505	-0.075	-0.075	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.020	-0.011	12.183	0.008	0.008	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.055	0.036	5.947	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.075	0.011	4.226	0.135	0.209	-0.001	-0.006	-0.067	0.000
83	A	86	MET	0	-0.037	-0.027	4.793	0.172	0.315	0.001	-0.039	-0.107	0.000
84	A	87	GLU	-1	-0.863	-0.936	7.434	-0.451	-0.451	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.010	0.005	10.704	0.078	0.078	0.000	0.000	0.000	0.000
86	A	89	TYR	0	-0.012	-0.009	8.439	0.098	0.098	0.000	0.000	0.000	0.000
87	A	90	LEU	0	-0.067	-0.051	8.613	0.020	0.020	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.013	0.000	11.710	0.011	0.011	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.052	-0.010	13.778	0.004	0.004	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.961	0.970	15.111	0.201	0.201	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.883	-0.931	16.331	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	95	SER	0	0.082	0.024	14.668	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.953	1.000	16.412	0.038	0.038	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.025	-0.018	19.076	0.010	0.010	0.000	0.000	0.000	0.000
95	A	98	PHE	0	-0.004	-0.002	13.804	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.047	-0.035	14.593	0.021	0.021	0.000	0.000	0.000	0.000
97	A	100	PHE	0	-0.010	-0.010	15.475	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.012	-0.014	17.366	0.022	0.022	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.832	0.913	15.594	-0.237	-0.237	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.893	0.929	19.032	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.755	-0.830	19.581	0.195	0.195	0.000	0.000	0.000	0.000
102	A	105	MET	0	-0.014	-0.007	22.345	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.002	-0.005	25.551	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.036	-0.023	23.771	0.014	0.014	0.000	0.000	0.000	0.000
105	A	108	THR	0	-0.057	-0.010	21.634	0.006	0.006	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.018	-0.048	18.608	0.010	0.010	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.014	0.024	20.699	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	111	PHE	0	0.011	-0.020	15.320	0.014	0.014	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.783	-0.852	19.953	0.012	0.012	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.013	0.005	20.579	0.006	0.006	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.009	-0.003	20.391	0.004	0.004	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.076	-0.035	21.850	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	TYR	0	-0.058	-0.054	23.597	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.032	0.010	25.753	0.003	0.003	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.020	-0.025	27.187	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	119	TRP	0	-0.011	-0.001	25.466	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	120	PHE	0	-0.005	-0.018	23.379	0.003	0.003	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.025	-0.012	17.263	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	122	CYS	0	-0.056	-0.020	21.466	0.012	0.012	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.013	-0.014	22.281	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.015	0.007	24.797	0.005	0.005	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.026	-0.031	27.966	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.919	-0.940	30.474	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.007	-0.009	28.298	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.790	-0.837	25.008	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	129	GLN	0	0.008	0.012	26.046	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.031	-0.032	22.764	0.001	0.001	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.003	-0.001	19.118	0.013	0.013	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.879	0.943	21.851	0.034	0.034	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.023	0.004	21.096	0.007	0.007	0.000	0.000	0.000	0.000
131	A	134	THR	0	0.020	0.013	24.719	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	GLN	0	0.065	0.035	27.494	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.903	-0.931	30.165	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.007	-0.006	27.836	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.007	0.013	30.896	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.826	0.896	32.041	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.015	-0.006	32.837	0.002	0.002	0.000	0.000	0.000	0.000
138	A	141	TYR	0	-0.015	-0.006	28.213	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.003	-0.012	25.664	0.009	0.009	0.000	0.000	0.000	0.000
140	A	143	THR	0	0.014	-0.005	23.998	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.896	-0.936	23.175	0.064	0.064	0.000	0.000	0.000	0.000
142	A	145	PHE	0	-0.032	-0.036	18.684	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	146	TYR	0	-0.028	-0.002	20.001	0.016	0.016	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.020	-0.006	13.314	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	148	GLN	0	-0.021	-0.003	15.278	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	149	GLN	0	0.050	0.034	11.751	-0.069	-0.069	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)