FMO DATABASE

FMODB ID: QVLKY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1360602.642538
FMO2-HF: Nuclear repulsion	1304069.796096
FMO2-HF: Total energy	-56532.846442
FMO2-MP2: Total energy	-56701.306428

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.
-3.401	3.153	6.332	-5.079	-7.807	-0.028

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 : -0.051 / q_NPA : -0.032

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	0.017	3.835	-1.157	1.369	-0.033	-1.436	-1.056	-0.001
4	A	7	ILE	0	-0.015	-0.007	6.917	-0.286	-0.286	0.000	0.000	0.000	0.000
5	A	8	ILE	0	0.025	0.035	10.146	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.058	-0.033	13.690	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.058	0.022	16.251	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	11	PHE	0	-0.009	0.008	19.928	0.006	0.006	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.051	-0.034	23.056	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	13	HIS	0	0.002	-0.026	26.054	0.004	0.004	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.869	-0.945	29.579	0.198	0.198	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.036	-0.019	32.963	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.802	-0.858	27.721	0.280	0.280	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.822	-0.897	30.973	0.158	0.158	0.000	0.000	0.000	0.000
15	A	18	TYR	0	0.048	-0.004	24.562	0.000	0.000	0.000	0.000	0.000	0.000
16	A	19	ASN	0	0.026	-0.001	26.979	0.016	0.016	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.901	0.982	27.326	-0.143	-0.143	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.044	0.014	23.315	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.007	0.018	22.670	0.012	0.012	0.000	0.000	0.000	0.000
20	A	23	ASN	0	0.013	0.004	22.555	0.002	0.002	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.017	-0.010	22.983	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.004	-0.008	18.037	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.813	-0.898	18.902	0.223	0.223	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.025	-0.007	19.736	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.011	0.004	17.981	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.025	-0.020	14.268	0.001	0.001	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.070	0.011	15.776	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	31	PRO	0	0.035	-0.014	17.226	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.019	0.009	9.549	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.023	-0.013	13.534	0.001	0.001	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.019	0.000	14.643	0.038	0.038	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.037	-0.024	12.660	0.041	0.041	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.080	-0.023	12.081	0.017	0.017	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.925	0.969	12.909	-0.509	-0.509	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.943	0.977	14.935	-0.168	-0.168	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.048	-0.037	16.734	0.029	0.029	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.049	0.022	19.422	0.012	0.012	0.000	0.000	0.000	0.000
38	A	41	THR	0	0.001	0.014	21.486	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.020	-0.019	24.070	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.007	0.028	26.620	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	44	GLN	0	-0.009	-0.017	28.241	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.010	0.017	31.643	0.009	0.009	0.000	0.000	0.000	0.000
43	A	46	HIS	0	-0.006	-0.020	34.167	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.059	-0.038	37.349	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.010	0.024	37.037	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	49	ASN	0	0.083	0.045	33.825	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.922	0.946	31.307	-0.188	-0.188	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.016	0.018	25.688	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.010	-0.019	24.408	0.004	0.004	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.019	-0.005	19.584	0.011	0.011	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.001	0.008	19.523	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.890	-0.964	15.211	0.884	0.884	0.000	0.000	0.000	0.000
53	A	56	TYR	0	0.006	-0.042	13.901	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.802	0.915	10.422	-0.798	-0.798	0.000	0.000	0.000	0.000
55	A	58	PHE	0	0.055	0.025	7.296	-0.229	-0.229	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.813	-0.908	6.727	-0.308	-0.308	0.000	0.000	0.000	0.000
57	A	60	ARG	1	1.015	0.973	2.723	2.343	3.083	0.198	-0.304	-0.634	0.000
58	A	61	LYS	1	0.865	0.933	3.634	0.611	0.940	0.001	-0.085	-0.245	-0.001
59	A	62	SER	0	0.063	0.025	6.441	0.013	0.013	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.028	-0.001	3.432	0.059	0.238	0.009	-0.083	-0.105	0.000
61	A	64	GLU	-1	-0.855	-0.930	3.791	-0.670	-0.473	0.000	-0.026	-0.170	0.000
62	A	65	GLN	0	-0.010	-0.021	5.219	0.174	0.203	-0.001	-0.001	-0.027	0.000
63	A	66	PHE	0	0.053	0.013	7.442	0.046	0.046	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.023	0.007	7.447	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.900	0.943	9.047	0.694	0.694	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.038	0.044	11.079	0.017	0.017	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.016	-0.012	11.341	0.011	0.011	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.059	-0.028	11.580	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.959	-0.984	14.980	-0.203	-0.203	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.889	0.963	17.098	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.029	0.011	17.311	0.007	0.007	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.780	-0.854	19.691	0.060	0.060	0.000	0.000	0.000	0.000
73	A	76	THR	0	0.007	-0.037	21.852	0.012	0.012	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.002	0.018	22.759	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.780	-0.918	21.509	0.173	0.173	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.031	-0.005	16.171	0.022	0.022	0.000	0.000	0.000	0.000
77	A	80	MET	0	-0.012	-0.012	19.133	0.001	0.001	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.019	0.011	21.722	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	ILE	0	0.011	0.008	15.287	0.025	0.025	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.022	0.012	17.309	0.007	0.007	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.084	-0.033	18.583	0.000	0.000	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.046	0.006	18.335	0.005	0.005	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.061	-0.070	14.774	0.032	0.032	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.859	-0.917	15.832	0.269	0.269	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.059	-0.036	16.652	0.084	0.084	0.000	0.000	0.000	0.000
86	A	89	HIS	0	0.000	-0.005	14.835	0.050	0.050	0.000	0.000	0.000	0.000
87	A	90	ILE	0	-0.021	-0.007	11.377	0.157	0.157	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.843	-0.918	11.766	1.365	1.365	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.002	0.014	10.520	0.351	0.351	0.000	0.000	0.000	0.000
90	A	93	SER	0	-0.037	-0.097	5.838	-0.629	-0.629	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.889	0.943	6.506	-3.247	-3.247	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.021	0.017	7.623	-0.334	-0.334	0.000	0.000	0.000	0.000
93	A	96	TYR	0	-0.074	-0.062	9.933	0.195	0.195	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.036	0.012	12.188	-0.137	-0.137	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.900	0.951	14.620	-0.586	-0.586	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.043	0.011	15.036	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.771	-0.883	19.826	0.251	0.251	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.790	0.881	23.156	-0.336	-0.336	0.000	0.000	0.000	0.000
99	A	102	GLN	0	0.043	0.017	24.538	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.066	0.002	25.576	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.039	0.007	20.606	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.081	-0.049	24.455	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.041	-0.022	26.859	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.946	-0.975	27.980	0.096	0.096	0.000	0.000	0.000	0.000
105	A	108	HIS	0	-0.089	-0.022	24.421	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.899	0.923	23.737	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.053	-0.024	17.314	0.021	0.021	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.032	0.021	21.394	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.017	-0.007	17.950	0.031	0.031	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.894	0.962	21.129	-0.323	-0.323	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.858	-0.941	21.475	0.417	0.417	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.026	-0.005	22.293	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.852	-0.950	19.744	0.645	0.645	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.909	-0.934	21.456	0.339	0.339	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.044	-0.032	18.913	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	119	ILE	0	0.012	0.002	17.314	0.033	0.033	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.833	0.916	14.201	-0.767	-0.767	0.000	0.000	0.000	0.000
118	A	121	CYS	0	-0.013	-0.004	12.104	0.031	0.031	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.001	0.011	7.988	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.007	0.010	5.422	0.317	0.317	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.033	-0.007	2.421	-0.738	0.425	0.430	-0.464	-1.130	0.001
122	A	125	PHE	0	0.015	0.006	2.267	-3.613	-3.463	5.028	-2.274	-2.903	-0.028
123	A	126	ASN	0	-0.043	0.018	2.839	2.316	3.478	0.701	-0.391	-1.473	0.001
124	A	127	THR	0	-0.043	-0.046	4.749	-0.630	-0.551	-0.001	-0.015	-0.064	0.000
125	A	128	SER	0	0.065	0.021	7.718	0.203	0.203	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.045	0.080	9.672	-0.207	-0.207	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.762	-0.886	11.759	0.018	0.018	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.024	-0.038	10.854	0.036	0.036	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.052	0.009	7.919	-0.063	-0.063	0.000	0.000	0.000	0.000
130	A	133	LYN	0	-0.020	0.004	11.141	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.789	-0.906	14.709	-0.216	-0.216	0.000	0.000	0.000	0.000
132	A	135	GLH	0	-0.082	-0.068	10.507	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.041	0.026	12.775	0.015	0.015	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.898	0.981	14.848	0.149	0.149	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.882	0.942	16.417	0.284	0.284	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.027	0.009	14.891	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.001	0.002	17.632	0.021	0.021	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.054	-0.053	20.120	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.069	-0.022	19.874	0.013	0.013	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.794	0.874	18.686	0.041	0.041	0.000	0.000	0.000	0.000
141	A	144	ILE	0	-0.038	0.005	22.804	0.011	0.011	0.000	0.000	0.000	0.000

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