FMO DATABASE

FMODB ID: JQ979

Calculation Name: 2NRR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NRR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYA3

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1552111.513643
FMO2-HF: Nuclear repulsion	1491291.614098
FMO2-HF: Total energy	-60819.899544
FMO2-MP2: Total energy	-60999.184274

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:344:MET)

Summations of interaction energy for fragment #1(A:344:MET)

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.
-25.642	-22.531	19.111	-9.955	-12.266	-0.006

Interaction energy analysis for fragmet #1(A:344:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : 0.008

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	346	ALA	0	0.093	0.045	3.174	-1.121	1.794	0.075	-1.588	-1.402	-0.003
4	A	347	LEU	0	-0.019	-0.027	5.629	1.062	1.062	0.000	0.000	0.000	0.000
5	A	348	GLU	-1	-0.812	-0.909	2.457	6.645	7.609	1.726	-0.536	-2.154	-0.003
6	A	349	GLU	-1	-0.924	-0.984	2.132	-15.585	-11.148	4.467	-3.666	-5.238	-0.046
7	A	350	LEU	0	-0.019	-0.013	4.554	0.184	0.324	0.000	-0.027	-0.112	0.000
8	A	351	MET	0	-0.016	0.001	7.536	0.236	0.236	0.000	0.000	0.000	0.000
9	A	352	LYS	1	0.773	0.877	2.291	-18.146	-23.491	12.843	-4.138	-3.360	0.046
10	A	353	LEU	0	-0.025	-0.008	7.857	-0.261	-0.261	0.000	0.000	0.000	0.000
11	A	354	LEU	0	-0.044	-0.021	9.392	-0.069	-0.069	0.000	0.000	0.000	0.000
12	A	355	ASN	0	-0.041	-0.020	11.386	0.110	0.110	0.000	0.000	0.000	0.000
13	A	356	MET	0	-0.040	0.005	11.930	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	357	LYS	1	0.854	0.911	12.416	-0.285	-0.285	0.000	0.000	0.000	0.000
15	A	358	ASP	-1	-0.861	-0.917	14.450	0.564	0.564	0.000	0.000	0.000	0.000
16	A	359	PHE	0	0.086	0.021	6.808	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	360	PRO	0	-0.032	-0.013	9.492	-0.106	-0.106	0.000	0.000	0.000	0.000
18	A	361	TYR	0	-0.065	-0.043	12.281	-0.162	-0.162	0.000	0.000	0.000	0.000
19	A	362	ARG	1	0.801	0.869	13.693	0.058	0.058	0.000	0.000	0.000	0.000
20	A	363	ILE	0	0.004	0.008	12.145	0.061	0.061	0.000	0.000	0.000	0.000
21	A	364	GLU	-1	-0.755	-0.837	16.710	-0.182	-0.182	0.000	0.000	0.000	0.000
22	A	365	GLY	0	0.033	0.025	19.833	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	366	ILE	0	-0.055	-0.025	21.373	0.014	0.014	0.000	0.000	0.000	0.000
24	A	367	ASP	-1	-0.706	-0.865	24.966	-0.256	-0.256	0.000	0.000	0.000	0.000
25	A	368	ILE	0	-0.063	-0.026	27.409	0.026	0.026	0.000	0.000	0.000	0.000
26	A	369	SER	0	0.013	0.008	30.898	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	370	HIS	0	0.011	-0.014	33.576	0.017	0.017	0.000	0.000	0.000	0.000
28	A	371	LEU	0	-0.010	-0.014	37.295	0.010	0.010	0.000	0.000	0.000	0.000
29	A	372	GLN	0	-0.033	0.016	37.864	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	373	GLY	0	-0.009	-0.009	40.000	0.005	0.005	0.000	0.000	0.000	0.000
31	A	374	LYS	1	0.779	0.876	40.849	0.114	0.114	0.000	0.000	0.000	0.000
32	A	375	TYR	0	-0.025	-0.012	39.439	0.007	0.007	0.000	0.000	0.000	0.000
33	A	376	THR	0	0.034	0.025	35.121	0.000	0.000	0.000	0.000	0.000	0.000
34	A	377	VAL	0	-0.040	-0.035	33.174	0.009	0.009	0.000	0.000	0.000	0.000
35	A	378	ALA	0	0.054	0.038	30.044	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	379	SER	0	-0.060	-0.037	28.488	0.014	0.014	0.000	0.000	0.000	0.000
37	A	380	LEU	0	-0.030	-0.011	24.538	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	381	VAL	0	-0.012	0.002	21.097	0.010	0.010	0.000	0.000	0.000	0.000
39	A	382	VAL	0	0.002	-0.011	20.473	0.014	0.014	0.000	0.000	0.000	0.000
40	A	383	PHE	0	0.013	0.003	15.468	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	384	GLU	-1	-0.799	-0.875	16.037	-0.198	-0.198	0.000	0.000	0.000	0.000
42	A	385	ASP	-1	-0.821	-0.928	12.297	-0.443	-0.443	0.000	0.000	0.000	0.000
43	A	386	GLY	0	-0.021	0.004	12.160	-0.184	-0.184	0.000	0.000	0.000	0.000
44	A	387	PHE	0	-0.022	-0.010	13.001	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	388	PRO	0	-0.008	-0.005	16.485	0.095	0.095	0.000	0.000	0.000	0.000
46	A	389	LYS	1	0.798	0.888	17.588	0.461	0.461	0.000	0.000	0.000	0.000
47	A	390	LYS	1	0.837	0.897	22.092	0.440	0.440	0.000	0.000	0.000	0.000
48	A	391	GLY	0	-0.005	0.009	25.266	0.018	0.018	0.000	0.000	0.000	0.000
49	A	392	ASP	-1	-0.811	-0.891	24.304	-0.188	-0.188	0.000	0.000	0.000	0.000
50	A	393	TYR	0	-0.089	-0.052	22.324	0.002	0.002	0.000	0.000	0.000	0.000
51	A	394	ARG	1	0.859	0.926	27.005	0.165	0.165	0.000	0.000	0.000	0.000
52	A	395	ARG	1	0.876	0.949	29.422	0.237	0.237	0.000	0.000	0.000	0.000
53	A	396	TYR	0	-0.029	-0.017	29.199	0.017	0.017	0.000	0.000	0.000	0.000
54	A	397	LYS	1	0.911	0.964	33.824	0.118	0.118	0.000	0.000	0.000	0.000
55	A	398	ILE	0	-0.020	-0.011	33.875	0.008	0.008	0.000	0.000	0.000	0.000
56	A	399	GLU	-1	-0.803	-0.883	38.357	-0.090	-0.090	0.000	0.000	0.000	0.000
57	A	400	GLN	0	-0.027	-0.010	38.505	0.009	0.009	0.000	0.000	0.000	0.000
58	A	401	ASP	-1	-0.895	-0.937	41.791	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	402	HIS	0	0.017	0.010	41.552	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	403	PRO	0	-0.037	-0.020	39.181	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	404	ASP	-1	-0.809	-0.908	37.083	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	405	ASP	-1	-0.761	-0.872	32.266	-0.168	-0.168	0.000	0.000	0.000	0.000
63	A	406	TYR	0	0.008	-0.004	31.155	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	407	GLU	-1	-0.839	-0.907	33.785	-0.067	-0.067	0.000	0.000	0.000	0.000
65	A	408	SER	0	-0.006	-0.008	34.073	0.004	0.004	0.000	0.000	0.000	0.000
66	A	409	ILE	0	-0.008	-0.005	28.502	0.002	0.002	0.000	0.000	0.000	0.000
67	A	410	ARG	1	0.853	0.893	31.146	0.055	0.055	0.000	0.000	0.000	0.000
68	A	411	THR	0	-0.045	-0.016	32.998	0.013	0.013	0.000	0.000	0.000	0.000
69	A	412	VAL	0	-0.017	-0.022	29.880	0.007	0.007	0.000	0.000	0.000	0.000
70	A	413	VAL	0	0.011	0.008	27.235	0.001	0.001	0.000	0.000	0.000	0.000
71	A	414	LYS	1	0.883	0.941	29.615	0.036	0.036	0.000	0.000	0.000	0.000
72	A	415	ARG	1	0.779	0.874	32.503	0.093	0.093	0.000	0.000	0.000	0.000
73	A	416	ARG	1	0.773	0.884	24.779	0.140	0.140	0.000	0.000	0.000	0.000
74	A	417	TYR	0	0.028	-0.014	23.864	0.008	0.008	0.000	0.000	0.000	0.000
75	A	418	SER	0	-0.037	-0.024	29.324	0.023	0.023	0.000	0.000	0.000	0.000
76	A	419	LYS	1	0.862	0.922	31.848	0.064	0.064	0.000	0.000	0.000	0.000
77	A	420	HIS	0	-0.010	0.008	27.465	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	421	PRO	0	0.020	0.002	24.628	0.009	0.009	0.000	0.000	0.000	0.000
79	A	422	LEU	0	0.001	0.009	22.728	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	423	PRO	0	-0.019	0.008	18.941	0.011	0.011	0.000	0.000	0.000	0.000
81	A	424	ASN	0	0.015	0.003	15.178	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	425	LEU	0	0.002	-0.008	13.224	0.039	0.039	0.000	0.000	0.000	0.000
83	A	426	LEU	0	-0.004	0.000	16.957	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	427	PHE	0	0.033	0.009	17.591	0.001	0.001	0.000	0.000	0.000	0.000
85	A	428	VAL	0	-0.012	-0.022	19.477	0.029	0.029	0.000	0.000	0.000	0.000
86	A	429	ASP	-1	-0.889	-0.958	22.365	-0.428	-0.428	0.000	0.000	0.000	0.000
87	A	430	GLY	0	0.025	0.012	23.720	0.019	0.019	0.000	0.000	0.000	0.000
88	A	431	GLY	0	0.018	0.005	23.748	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	432	ILE	0	0.016	-0.005	24.031	0.012	0.012	0.000	0.000	0.000	0.000
90	A	433	GLY	0	0.015	0.022	25.874	0.018	0.018	0.000	0.000	0.000	0.000
91	A	434	GLN	0	-0.002	-0.017	27.141	0.002	0.002	0.000	0.000	0.000	0.000
92	A	435	VAL	0	0.029	0.019	22.315	0.010	0.010	0.000	0.000	0.000	0.000
93	A	436	ASN	0	0.013	-0.018	25.120	0.018	0.018	0.000	0.000	0.000	0.000
94	A	437	ALA	0	-0.019	0.003	27.580	0.017	0.017	0.000	0.000	0.000	0.000
95	A	438	ALA	0	0.021	-0.002	25.499	0.010	0.010	0.000	0.000	0.000	0.000
96	A	439	ILE	0	-0.019	-0.005	23.148	0.015	0.015	0.000	0.000	0.000	0.000
97	A	440	GLU	-1	-0.872	-0.948	26.458	0.020	0.020	0.000	0.000	0.000	0.000
98	A	441	ALA	0	-0.056	-0.014	29.424	0.009	0.009	0.000	0.000	0.000	0.000
99	A	442	LEU	0	-0.010	-0.007	24.402	0.005	0.005	0.000	0.000	0.000	0.000
100	A	443	LYS	1	0.903	0.943	26.014	-0.072	-0.072	0.000	0.000	0.000	0.000
101	A	444	GLU	-1	-0.818	-0.865	30.359	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	445	ILE	0	-0.107	-0.051	30.207	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	446	GLY	0	-0.022	-0.002	31.798	0.004	0.004	0.000	0.000	0.000	0.000
104	A	447	LYS	1	0.819	0.899	27.151	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	448	ASP	-1	-0.805	-0.901	23.653	0.108	0.108	0.000	0.000	0.000	0.000
106	A	449	CYS	0	-0.037	-0.012	20.204	0.002	0.002	0.000	0.000	0.000	0.000
107	A	450	PRO	0	0.014	0.027	16.347	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	451	VAL	0	0.021	-0.001	18.933	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	452	VAL	0	-0.018	-0.008	15.413	0.009	0.009	0.000	0.000	0.000	0.000
110	A	453	GLY	0	0.053	0.029	18.676	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	454	LEU	0	-0.046	-0.030	16.866	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	455	ALA	0	-0.001	0.005	20.530	0.028	0.028	0.000	0.000	0.000	0.000
113	A	456	LYS	1	0.780	0.865	22.239	0.315	0.315	0.000	0.000	0.000	0.000
114	A	457	LYS	1	0.785	0.856	21.345	0.500	0.500	0.000	0.000	0.000	0.000
115	A	458	GLU	-1	-0.801	-0.874	18.892	-0.590	-0.590	0.000	0.000	0.000	0.000
116	A	459	GLU	-1	-0.735	-0.866	16.963	-0.724	-0.724	0.000	0.000	0.000	0.000
117	A	460	THR	0	-0.069	-0.030	16.719	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	461	VAL	0	0.033	0.026	13.689	0.028	0.028	0.000	0.000	0.000	0.000
119	A	462	VAL	0	-0.039	-0.016	17.129	0.057	0.057	0.000	0.000	0.000	0.000
120	A	463	PHE	0	0.061	0.013	16.437	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	464	GLU	-1	-0.891	-0.943	18.239	0.166	0.166	0.000	0.000	0.000	0.000
122	A	465	ASN	0	-0.022	-0.006	21.315	0.004	0.004	0.000	0.000	0.000	0.000
123	A	466	ARG	1	0.902	0.954	20.143	0.061	0.061	0.000	0.000	0.000	0.000
124	A	467	GLU	-1	-0.778	-0.878	19.757	-0.276	-0.276	0.000	0.000	0.000	0.000
125	A	468	ILE	0	-0.012	-0.009	13.281	0.039	0.039	0.000	0.000	0.000	0.000
126	A	469	HIS	0	-0.026	-0.013	15.899	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	470	LEU	0	-0.009	0.004	10.466	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	471	PRO	0	0.020	-0.003	11.910	0.040	0.040	0.000	0.000	0.000	0.000
129	A	472	HIS	0	0.016	0.001	13.271	-0.141	-0.141	0.000	0.000	0.000	0.000
130	A	473	ASP	-1	-0.855	-0.915	12.980	-1.224	-1.224	0.000	0.000	0.000	0.000
131	A	474	HIS	0	0.012	0.014	6.903	-0.404	-0.404	0.000	0.000	0.000	0.000
132	A	475	PRO	0	0.059	0.030	5.518	0.536	0.536	0.000	0.000	0.000	0.000
133	A	476	VAL	0	0.010	0.008	6.515	0.328	0.328	0.000	0.000	0.000	0.000
134	A	477	LEU	0	-0.042	0.011	9.116	0.341	0.341	0.000	0.000	0.000	0.000
135	A	478	ARG	1	0.827	0.897	11.535	1.403	1.403	0.000	0.000	0.000	0.000
136	A	479	LEU	0	0.026	0.022	9.129	0.211	0.211	0.000	0.000	0.000	0.000
137	A	480	LEU	0	0.006	-0.007	12.196	0.229	0.229	0.000	0.000	0.000	0.000
138	A	481	VAL	0	-0.023	-0.006	14.585	0.139	0.139	0.000	0.000	0.000	0.000
139	A	482	GLN	0	-0.009	0.005	13.742	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	483	ILE	0	-0.014	-0.009	13.626	0.107	0.107	0.000	0.000	0.000	0.000
141	A	484	ARG	1	0.807	0.914	17.554	0.638	0.638	0.000	0.000	0.000	0.000
142	A	485	ASP	-1	-0.826	-0.916	20.076	-0.585	-0.585	0.000	0.000	0.000	0.000
143	A	486	GLU	-1	-0.817	-0.881	20.429	-0.450	-0.450	0.000	0.000	0.000	0.000
144	A	487	THR	0	-0.030	-0.029	21.255	0.062	0.062	0.000	0.000	0.000	0.000
145	A	488	HIS	0	0.058	0.024	23.703	0.049	0.049	0.000	0.000	0.000	0.000
146	A	489	ARG	1	0.867	0.948	21.563	0.602	0.602	0.000	0.000	0.000	0.000
147	A	490	PHE	0	-0.017	-0.001	26.098	0.032	0.032	0.000	0.000	0.000	0.000
148	A	491	ALA	0	0.020	0.028	27.812	0.029	0.029	0.000	0.000	0.000	0.000
149	A	492	VAL	0	-0.004	-0.005	29.913	0.021	0.021	0.000	0.000	0.000	0.000
150	A	493	SER	0	-0.078	-0.039	29.874	0.020	0.020	0.000	0.000	0.000	0.000
151	A	494	TYR	0	0.001	-0.009	32.656	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:344:MET)