FMO DATABASE

FMODB ID: 4JYQN

Calculation Name: 2NRQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NRQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UXC9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1360123.29257
FMO2-HF: Nuclear repulsion	1303587.79352
FMO2-HF: Total energy	-56535.499049
FMO2-MP2: Total energy	-56703.678171

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:ASN)

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

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.
-27.437	-20.907	10.119	-7.331	-9.316	-0.072

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.021

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	-0.007	0.009	3.899	-4.172	-1.851	-0.015	-1.357	-0.949	0.003
4	A	7	ILE	0	-0.010	-0.015	6.689	0.456	0.456	0.000	0.000	0.000	0.000
5	A	8	ILE	0	0.008	0.033	10.394	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.049	-0.045	13.606	0.072	0.072	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.012	0.008	16.319	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.000	0.011	19.971	0.023	0.023	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.018	-0.009	23.236	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	13	HIS	0	-0.011	-0.024	26.382	0.011	0.011	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.813	-0.908	29.894	0.090	0.090	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.034	-0.011	33.206	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.789	-0.863	27.426	0.083	0.083	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.801	-0.903	31.173	0.080	0.080	0.000	0.000	0.000	0.000
15	A	18	TYR	0	0.029	0.001	24.529	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.013	-0.007	26.932	0.012	0.012	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.917	0.979	27.667	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.020	0.029	23.451	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.004	-0.001	23.044	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.042	-0.035	23.067	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.016	-0.013	23.217	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.004	0.001	18.045	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.781	-0.865	19.340	0.153	0.153	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.016	0.000	20.564	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.037	0.007	18.335	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	29	PHE	0	0.006	-0.012	15.122	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.003	0.036	16.437	0.008	0.008	0.000	0.000	0.000	0.000
28	A	31	PRO	0	0.011	-0.009	17.537	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.006	-0.007	10.412	0.030	0.030	0.000	0.000	0.000	0.000
30	A	33	ILE	0	0.008	0.003	14.149	0.034	0.034	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.023	0.006	15.436	0.048	0.048	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.036	-0.014	13.681	0.019	0.019	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.078	-0.032	12.756	0.069	0.069	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.940	0.962	13.351	-0.602	-0.602	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.871	0.926	14.980	-0.138	-0.138	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.046	-0.036	16.197	0.110	0.110	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.015	0.010	18.578	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.013	0.003	20.479	0.016	0.016	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.007	0.001	23.255	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.003	0.008	26.218	0.006	0.006	0.000	0.000	0.000	0.000
41	A	44	GLN	0	0.019	-0.003	28.046	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.015	0.025	31.442	0.005	0.005	0.000	0.000	0.000	0.000
43	A	46	HIS	0	-0.027	-0.030	33.897	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.011	-0.009	37.045	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.027	0.035	36.783	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	49	ASN	0	0.023	0.022	34.801	0.002	0.002	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.836	0.883	31.113	-0.094	-0.094	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.030	-0.007	26.026	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.008	-0.004	24.811	0.014	0.014	0.000	0.000	0.000	0.000
50	A	53	ILE	0	0.000	0.002	19.564	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.019	-0.004	20.101	0.013	0.013	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.815	-0.885	15.274	0.574	0.574	0.000	0.000	0.000	0.000
53	A	56	TYR	0	-0.002	-0.040	14.492	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.771	0.879	9.927	-0.724	-0.724	0.000	0.000	0.000	0.000
55	A	58	PHE	0	0.033	0.007	8.084	-0.092	-0.092	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.760	-0.878	7.034	0.720	0.720	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.990	0.990	3.505	-1.990	-1.532	0.025	-0.122	-0.361	0.000
58	A	61	LYS	1	0.855	0.933	4.482	-0.901	-0.748	-0.001	-0.017	-0.134	0.000
59	A	62	SER	0	0.037	-0.004	7.278	-0.125	-0.125	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.002	0.003	4.543	0.064	0.114	-0.001	-0.005	-0.043	0.000
61	A	64	GLU	-1	-0.825	-0.906	4.229	-0.721	-0.562	-0.001	-0.013	-0.144	0.000
62	A	65	GLN	0	-0.020	-0.012	5.463	0.307	0.307	0.000	0.000	0.000	0.000
63	A	66	PHE	0	-0.003	-0.008	8.196	0.118	0.118	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.023	0.002	6.848	0.080	0.080	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.860	0.931	8.894	0.367	0.367	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.080	0.036	11.221	0.047	0.047	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.012	-0.011	10.898	0.048	0.048	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.027	-0.018	11.018	0.048	0.048	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.946	-0.971	14.370	-0.127	-0.127	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.808	0.926	16.847	0.074	0.074	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.038	0.013	16.467	0.017	0.017	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.795	-0.878	19.015	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	76	THR	0	0.018	-0.021	21.152	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.009	0.030	22.307	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.761	-0.894	20.255	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.019	-0.007	15.308	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	80	MET	0	0.006	0.007	18.253	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.003	0.023	20.989	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	82	ILE	0	0.014	0.009	14.143	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.031	-0.020	17.086	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.082	-0.060	18.012	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.019	-0.015	18.571	0.017	0.017	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.045	-0.029	14.612	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.913	-0.940	15.485	-0.201	-0.201	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.014	-0.018	17.001	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.043	-0.017	14.793	0.010	0.010	0.000	0.000	0.000	0.000
87	A	90	ILE	0	0.006	-0.006	10.928	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.796	-0.857	11.231	0.218	0.218	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.033	0.006	10.037	0.004	0.004	0.000	0.000	0.000	0.000
90	A	93	SER	0	-0.033	-0.034	5.566	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.801	0.893	5.609	-0.912	-0.912	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.024	0.026	7.325	0.074	0.074	0.000	0.000	0.000	0.000
93	A	96	TYR	0	-0.075	-0.077	9.977	0.112	0.112	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.043	0.026	11.655	0.006	0.006	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.804	0.896	14.108	0.005	0.005	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.057	0.019	14.225	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.767	-0.886	19.148	0.033	0.033	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.799	0.879	22.830	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	102	GLN	0	-0.015	-0.027	24.097	0.007	0.007	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.045	0.012	24.863	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.005	0.014	20.048	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.048	-0.039	23.936	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.030	-0.016	26.788	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.836	-0.911	27.543	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	108	HIS	0	-0.085	-0.026	24.286	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.798	0.870	23.290	0.020	0.020	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.056	-0.024	16.551	0.006	0.006	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.024	0.017	20.486	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.012	-0.011	17.740	0.008	0.008	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.785	0.891	20.898	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.771	-0.887	20.880	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.024	0.007	22.078	0.009	0.009	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.814	-0.932	19.170	0.119	0.119	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.826	-0.896	21.524	0.088	0.088	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.036	0.003	18.683	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	119	ILE	0	0.018	-0.003	16.949	0.031	0.031	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.872	0.933	14.178	-0.239	-0.239	0.000	0.000	0.000	0.000
118	A	121	CYS	0	-0.024	0.002	11.870	0.075	0.075	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.006	0.004	8.231	-0.070	-0.070	0.000	0.000	0.000	0.000
120	A	123	ILE	0	-0.025	-0.012	4.589	0.021	0.067	-0.001	-0.003	-0.042	0.000
121	A	124	SER	0	0.001	0.002	3.087	0.207	1.276	0.058	-0.387	-0.740	-0.001
122	A	125	PHE	0	0.033	0.010	2.052	-10.895	-10.491	7.002	-3.639	-3.767	-0.047
123	A	126	ASN	0	-0.041	-0.032	2.245	-10.335	-8.579	3.050	-1.735	-3.072	-0.027
124	A	127	THR	0	-0.005	-0.011	4.065	0.450	0.564	0.003	-0.053	-0.064	0.000
125	A	128	SER	0	0.046	0.036	7.577	0.125	0.125	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.052	0.020	9.631	0.073	0.073	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.817	-0.894	11.698	-0.257	-0.257	0.000	0.000	0.000	0.000
128	A	131	ASN	0	0.000	-0.008	11.069	0.018	0.018	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.040	0.001	7.668	0.054	0.054	0.000	0.000	0.000	0.000
130	A	133	LYN	0	0.005	0.015	10.981	0.020	0.020	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.789	-0.880	14.585	-0.182	-0.182	0.000	0.000	0.000	0.000
132	A	135	GLH	0	-0.066	-0.050	10.398	0.037	0.037	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.037	0.019	11.808	0.019	0.019	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.844	0.915	14.391	0.216	0.216	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.866	0.929	16.508	0.147	0.147	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.018	0.010	14.829	0.017	0.017	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.035	0.012	17.600	0.016	0.016	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.005	0.000	20.153	0.011	0.011	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.033	-0.021	20.249	0.011	0.011	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.751	0.866	18.223	0.133	0.133	0.000	0.000	0.000	0.000
141	A	144	ILE	0	-0.079	-0.030	22.910	0.015	0.015	0.000	0.000	0.000	0.000

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