FMO DATABASE

FMODB ID: 89V4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1549499.228389
FMO2-HF: Nuclear repulsion	1488680.653869
FMO2-HF: Total energy	-60818.57452
FMO2-MP2: Total energy	-60997.751037

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.
-29.723	-26.721	17.107	-9.379	-10.732	-0.001

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 : 0.014

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	0.095	0.037	2.893	-3.529	0.046	0.203	-1.995	-1.783	-0.006
4	A	347	LEU	0	-0.024	-0.019	5.378	1.161	1.302	-0.001	-0.007	-0.133	0.000
5	A	348	GLU	-1	-0.868	-0.943	2.680	3.481	4.677	0.389	-0.308	-1.278	-0.002
6	A	349	GLU	-1	-0.909	-0.981	2.117	-13.703	-11.090	4.920	-3.191	-4.342	-0.039
7	A	350	LEU	0	-0.026	-0.018	4.462	0.626	0.760	0.000	-0.031	-0.104	0.000
8	A	351	MET	0	0.006	0.002	7.381	0.306	0.306	0.000	0.000	0.000	0.000
9	A	352	LYS	1	0.836	0.916	2.306	-17.886	-22.543	11.596	-3.847	-3.092	0.046
10	A	353	LEU	0	-0.034	-0.002	8.038	-0.217	-0.217	0.000	0.000	0.000	0.000
11	A	354	LEU	0	-0.052	-0.031	10.148	-0.119	-0.119	0.000	0.000	0.000	0.000
12	A	355	ASN	0	-0.047	-0.010	11.570	0.146	0.146	0.000	0.000	0.000	0.000
13	A	356	MET	0	-0.044	-0.009	11.893	-0.157	-0.157	0.000	0.000	0.000	0.000
14	A	357	LYS	1	0.931	0.972	12.795	-0.303	-0.303	0.000	0.000	0.000	0.000
15	A	358	ASP	-1	-0.901	-0.953	14.265	0.425	0.425	0.000	0.000	0.000	0.000
16	A	359	PHE	0	0.050	0.003	6.746	0.041	0.041	0.000	0.000	0.000	0.000
17	A	360	PRO	0	-0.023	-0.012	9.171	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	361	TYR	0	0.011	0.013	12.131	-0.181	-0.181	0.000	0.000	0.000	0.000
19	A	362	ARG	1	0.847	0.922	13.595	0.138	0.138	0.000	0.000	0.000	0.000
20	A	363	ILE	0	0.015	0.013	12.157	0.065	0.065	0.000	0.000	0.000	0.000
21	A	364	GLU	-1	-0.751	-0.852	16.717	-0.208	-0.208	0.000	0.000	0.000	0.000
22	A	365	GLY	0	0.036	0.027	19.919	0.006	0.006	0.000	0.000	0.000	0.000
23	A	366	ILE	0	-0.060	-0.031	21.319	0.012	0.012	0.000	0.000	0.000	0.000
24	A	367	ASP	-1	-0.813	-0.917	24.850	-0.252	-0.252	0.000	0.000	0.000	0.000
25	A	368	ILE	0	-0.056	-0.024	27.202	0.015	0.015	0.000	0.000	0.000	0.000
26	A	369	SER	0	0.030	0.024	30.801	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	370	HIS	0	0.025	-0.022	33.267	0.011	0.011	0.000	0.000	0.000	0.000
28	A	371	LEU	0	0.001	0.036	37.008	0.008	0.008	0.000	0.000	0.000	0.000
29	A	372	GLN	0	-0.029	-0.035	37.537	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	373	GLY	0	-0.008	0.004	39.557	0.003	0.003	0.000	0.000	0.000	0.000
31	A	374	LYS	1	0.793	0.866	41.259	0.102	0.102	0.000	0.000	0.000	0.000
32	A	375	TYR	0	-0.053	-0.028	39.668	0.005	0.005	0.000	0.000	0.000	0.000
33	A	376	THR	0	0.068	0.072	35.002	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	377	VAL	0	-0.055	-0.037	32.830	0.005	0.005	0.000	0.000	0.000	0.000
35	A	378	ALA	0	0.033	0.028	30.090	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	379	SER	0	-0.039	-0.026	28.485	0.007	0.007	0.000	0.000	0.000	0.000
37	A	380	LEU	0	-0.009	-0.006	24.184	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	381	VAL	0	0.000	0.006	20.719	0.007	0.007	0.000	0.000	0.000	0.000
39	A	382	VAL	0	0.000	-0.011	20.224	0.019	0.019	0.000	0.000	0.000	0.000
40	A	383	PHE	0	-0.006	-0.006	15.341	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	384	GLU	-1	-0.923	-0.975	16.367	-0.311	-0.311	0.000	0.000	0.000	0.000
42	A	385	ASP	-1	-0.890	-0.966	11.424	-0.920	-0.920	0.000	0.000	0.000	0.000
43	A	386	GLY	0	0.021	0.031	11.874	-0.189	-0.189	0.000	0.000	0.000	0.000
44	A	387	PHE	0	-0.051	-0.028	12.719	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	388	PRO	0	0.009	0.012	16.247	0.102	0.102	0.000	0.000	0.000	0.000
46	A	389	LYS	1	0.917	0.965	18.878	0.554	0.554	0.000	0.000	0.000	0.000
47	A	390	LYS	1	0.942	0.963	22.054	0.424	0.424	0.000	0.000	0.000	0.000
48	A	391	GLY	0	-0.026	-0.006	25.267	0.024	0.024	0.000	0.000	0.000	0.000
49	A	392	ASP	-1	-0.840	-0.920	23.974	-0.224	-0.224	0.000	0.000	0.000	0.000
50	A	393	TYR	0	-0.119	-0.077	22.391	0.005	0.005	0.000	0.000	0.000	0.000
51	A	394	ARG	1	0.863	0.940	26.741	0.179	0.179	0.000	0.000	0.000	0.000
52	A	395	ARG	1	0.927	0.968	29.142	0.225	0.225	0.000	0.000	0.000	0.000
53	A	396	TYR	0	-0.069	-0.032	29.286	0.014	0.014	0.000	0.000	0.000	0.000
54	A	397	LYS	1	0.961	0.989	33.969	0.120	0.120	0.000	0.000	0.000	0.000
55	A	398	ILE	0	-0.003	-0.004	33.983	0.006	0.006	0.000	0.000	0.000	0.000
56	A	399	GLU	-1	-0.894	-0.952	38.464	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	400	GLN	0	-0.034	-0.020	38.605	0.008	0.008	0.000	0.000	0.000	0.000
58	A	401	ASP	-1	-0.893	-0.936	41.968	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	402	HIS	0	0.023	0.012	41.395	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	403	PRO	0	-0.051	-0.025	38.952	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	404	ASP	-1	-0.811	-0.933	37.526	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	405	ASP	-1	-0.830	-0.929	32.286	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	406	TYR	0	0.010	-0.004	31.395	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	407	GLU	-1	-0.835	-0.892	33.540	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	408	SER	0	-0.017	-0.014	33.882	0.001	0.001	0.000	0.000	0.000	0.000
66	A	409	ILE	0	0.003	0.005	28.564	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	410	ARG	1	0.909	0.947	30.790	0.035	0.035	0.000	0.000	0.000	0.000
68	A	411	THR	0	-0.019	0.002	32.714	0.009	0.009	0.000	0.000	0.000	0.000
69	A	412	VAL	0	-0.030	-0.027	29.541	0.001	0.001	0.000	0.000	0.000	0.000
70	A	413	VAL	0	0.013	0.014	27.166	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	414	LYS	1	0.875	0.936	29.629	0.020	0.020	0.000	0.000	0.000	0.000
72	A	415	ARG	1	0.869	0.947	32.483	0.091	0.091	0.000	0.000	0.000	0.000
73	A	416	ARG	1	0.777	0.874	24.842	0.170	0.170	0.000	0.000	0.000	0.000
74	A	417	TYR	0	0.043	-0.009	23.825	0.005	0.005	0.000	0.000	0.000	0.000
75	A	418	SER	0	-0.058	-0.023	29.246	0.019	0.019	0.000	0.000	0.000	0.000
76	A	419	LYS	1	0.848	0.922	31.680	0.086	0.086	0.000	0.000	0.000	0.000
77	A	420	HIS	0	-0.037	-0.007	27.401	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	421	PRO	0	0.031	0.009	24.375	0.010	0.010	0.000	0.000	0.000	0.000
79	A	422	LEU	0	0.002	0.008	22.509	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	423	PRO	0	-0.041	-0.003	18.923	0.003	0.003	0.000	0.000	0.000	0.000
81	A	424	ASN	0	0.039	0.008	15.167	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	425	LEU	0	0.012	0.001	13.309	0.049	0.049	0.000	0.000	0.000	0.000
83	A	426	LEU	0	-0.030	-0.008	16.937	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	427	PHE	0	0.027	0.013	17.394	0.016	0.016	0.000	0.000	0.000	0.000
85	A	428	VAL	0	-0.020	-0.034	19.476	0.004	0.004	0.000	0.000	0.000	0.000
86	A	429	ASP	-1	-0.917	-0.954	22.413	-0.341	-0.341	0.000	0.000	0.000	0.000
87	A	430	GLY	0	0.035	0.005	23.622	0.017	0.017	0.000	0.000	0.000	0.000
88	A	431	GLY	0	0.013	0.005	23.791	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	432	ILE	0	0.021	0.005	24.635	0.006	0.006	0.000	0.000	0.000	0.000
90	A	433	GLY	0	0.022	0.020	26.321	0.013	0.013	0.000	0.000	0.000	0.000
91	A	434	GLN	0	0.035	0.000	27.060	0.000	0.000	0.000	0.000	0.000	0.000
92	A	435	VAL	0	0.027	0.021	22.345	0.006	0.006	0.000	0.000	0.000	0.000
93	A	436	ASN	0	0.011	-0.021	25.064	0.019	0.019	0.000	0.000	0.000	0.000
94	A	437	ALA	0	-0.006	0.013	27.511	0.012	0.012	0.000	0.000	0.000	0.000
95	A	438	ALA	0	0.007	-0.002	25.442	0.007	0.007	0.000	0.000	0.000	0.000
96	A	439	ILE	0	-0.005	-0.003	23.183	0.012	0.012	0.000	0.000	0.000	0.000
97	A	440	GLU	-1	-0.907	-0.960	26.511	0.051	0.051	0.000	0.000	0.000	0.000
98	A	441	ALA	0	-0.046	-0.017	29.761	0.006	0.006	0.000	0.000	0.000	0.000
99	A	442	LEU	0	-0.022	-0.013	24.320	0.001	0.001	0.000	0.000	0.000	0.000
100	A	443	LYS	1	0.992	0.997	26.768	-0.096	-0.096	0.000	0.000	0.000	0.000
101	A	444	GLU	-1	-0.845	-0.900	30.014	0.002	0.002	0.000	0.000	0.000	0.000
102	A	445	ILE	0	-0.114	-0.056	30.117	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	446	GLY	0	-0.028	-0.007	31.300	0.000	0.000	0.000	0.000	0.000	0.000
104	A	447	LYS	1	0.832	0.917	26.878	0.001	0.001	0.000	0.000	0.000	0.000
105	A	448	ASP	-1	-0.869	-0.929	23.635	0.133	0.133	0.000	0.000	0.000	0.000
106	A	449	CYS	0	-0.044	-0.033	20.397	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	450	PRO	0	-0.001	0.025	16.598	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	451	VAL	0	0.017	-0.006	19.178	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	452	VAL	0	-0.017	-0.004	15.470	0.030	0.030	0.000	0.000	0.000	0.000
110	A	453	GLY	0	0.067	0.031	18.597	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	454	LEU	0	-0.023	-0.010	16.941	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	455	ALA	0	-0.024	-0.007	20.596	0.021	0.021	0.000	0.000	0.000	0.000
113	A	456	LYS	1	0.841	0.894	22.978	0.152	0.152	0.000	0.000	0.000	0.000
114	A	457	LYS	1	0.792	0.863	22.336	0.355	0.355	0.000	0.000	0.000	0.000
115	A	458	GLU	-1	-0.817	-0.894	19.432	-0.434	-0.434	0.000	0.000	0.000	0.000
116	A	459	GLU	-1	-0.787	-0.890	17.987	-0.490	-0.490	0.000	0.000	0.000	0.000
117	A	460	THR	0	-0.075	-0.027	17.999	0.031	0.031	0.000	0.000	0.000	0.000
118	A	461	VAL	0	0.048	0.034	14.459	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	462	VAL	0	-0.042	-0.020	17.928	0.060	0.060	0.000	0.000	0.000	0.000
120	A	463	PHE	0	0.040	-0.007	16.609	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	464	GLU	-1	-0.868	-0.927	19.270	0.313	0.313	0.000	0.000	0.000	0.000
122	A	465	ASN	0	-0.005	-0.002	21.839	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	466	ARG	1	0.879	0.943	21.356	-0.108	-0.108	0.000	0.000	0.000	0.000
124	A	467	GLU	-1	-0.831	-0.915	20.901	-0.117	-0.117	0.000	0.000	0.000	0.000
125	A	468	ILE	0	-0.006	0.004	14.879	0.041	0.041	0.000	0.000	0.000	0.000
126	A	469	HIS	0	-0.005	0.006	17.598	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	470	LEU	0	-0.015	-0.006	12.174	0.053	0.053	0.000	0.000	0.000	0.000
128	A	471	PRO	0	0.008	-0.001	13.098	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	472	HIS	0	0.066	0.038	14.153	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	473	ASP	-1	-0.894	-0.958	12.246	-1.102	-1.102	0.000	0.000	0.000	0.000
131	A	474	HIS	0	-0.011	0.009	8.310	-0.674	-0.674	0.000	0.000	0.000	0.000
132	A	475	PRO	0	0.076	0.034	5.437	0.423	0.423	0.000	0.000	0.000	0.000
133	A	476	VAL	0	0.013	0.004	7.283	0.081	0.081	0.000	0.000	0.000	0.000
134	A	477	LEU	0	-0.039	0.005	9.398	0.184	0.184	0.000	0.000	0.000	0.000
135	A	478	ARG	1	0.862	0.926	11.121	1.203	1.203	0.000	0.000	0.000	0.000
136	A	479	LEU	0	0.032	0.025	8.937	0.160	0.160	0.000	0.000	0.000	0.000
137	A	480	LEU	0	0.021	0.002	11.965	0.202	0.202	0.000	0.000	0.000	0.000
138	A	481	VAL	0	-0.034	-0.015	14.500	0.121	0.121	0.000	0.000	0.000	0.000
139	A	482	GLN	0	0.035	0.029	13.876	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	483	ILE	0	-0.017	-0.009	13.623	0.105	0.105	0.000	0.000	0.000	0.000
141	A	484	ARG	1	0.896	0.957	17.413	0.528	0.528	0.000	0.000	0.000	0.000
142	A	485	ASP	-1	-0.916	-0.966	19.820	-0.569	-0.569	0.000	0.000	0.000	0.000
143	A	486	GLU	-1	-0.879	-0.901	20.171	-0.487	-0.487	0.000	0.000	0.000	0.000
144	A	487	THR	0	-0.043	-0.034	20.961	0.061	0.061	0.000	0.000	0.000	0.000
145	A	488	HIS	0	0.057	0.028	23.437	0.041	0.041	0.000	0.000	0.000	0.000
146	A	489	ARG	1	0.901	0.935	21.143	0.625	0.625	0.000	0.000	0.000	0.000
147	A	490	PHE	0	-0.031	-0.017	25.938	0.034	0.034	0.000	0.000	0.000	0.000
148	A	491	ALA	0	0.000	0.024	27.632	0.029	0.029	0.000	0.000	0.000	0.000
149	A	492	VAL	0	-0.016	-0.003	29.568	0.023	0.023	0.000	0.000	0.000	0.000
150	A	493	SER	0	-0.096	-0.057	30.531	0.013	0.013	0.000	0.000	0.000	0.000
151	A	494	TYR	0	-0.013	-0.009	32.587	0.022	0.022	0.000	0.000	0.000	0.000

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