FMO DATABASE

FMODB ID: NNGJQ

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	OptHSide
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	-1550432.410282
FMO2-HF: Nuclear repulsion	1489612.972036
FMO2-HF: Total energy	-60819.438246
FMO2-MP2: Total energy	-60998.701415

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.
-29.699	-24.099	16.683	-9.577	-12.705	-0.019

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 : -0.040 / q_NPA : -0.006

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	0.102	0.042	2.910	-2.815	0.618	0.222	-1.851	-1.805	-0.005
4	A	347	LEU	0	-0.025	-0.030	5.357	1.059	1.202	-0.001	-0.008	-0.133	0.000
5	A	348	GLU	-1	-0.813	-0.907	2.653	7.188	8.015	1.673	-0.458	-2.041	-0.004
6	A	349	GLU	-1	-0.903	-0.975	2.107	-18.659	-13.494	4.323	-3.948	-5.540	-0.048
7	A	350	LEU	0	-0.028	-0.021	4.508	0.381	0.523	0.000	-0.031	-0.111	0.000
8	A	351	MET	0	-0.015	-0.001	7.482	0.331	0.331	0.000	0.000	0.000	0.000
9	A	352	LYS	1	0.787	0.891	2.367	-18.145	-22.255	10.466	-3.281	-3.075	0.038
10	A	353	LEU	0	-0.038	-0.008	8.018	-0.240	-0.240	0.000	0.000	0.000	0.000
11	A	354	LEU	0	-0.048	-0.029	9.551	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	355	ASN	0	-0.063	-0.018	11.412	0.135	0.135	0.000	0.000	0.000	0.000
13	A	356	MET	0	-0.038	-0.001	11.978	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	357	LYS	1	0.957	0.980	12.653	-0.277	-0.277	0.000	0.000	0.000	0.000
15	A	358	ASP	-1	-0.936	-0.972	14.366	0.545	0.545	0.000	0.000	0.000	0.000
16	A	359	PHE	0	0.073	0.014	6.538	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	360	PRO	0	-0.026	-0.013	9.299	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	361	TYR	0	-0.054	-0.028	12.231	-0.195	-0.195	0.000	0.000	0.000	0.000
19	A	362	ARG	1	0.800	0.873	13.690	0.083	0.083	0.000	0.000	0.000	0.000
20	A	363	ILE	0	0.017	0.013	12.153	0.052	0.052	0.000	0.000	0.000	0.000
21	A	364	GLU	-1	-0.754	-0.835	16.783	-0.200	-0.200	0.000	0.000	0.000	0.000
22	A	365	GLY	0	0.040	0.029	19.972	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	366	ILE	0	-0.053	-0.032	21.357	0.022	0.022	0.000	0.000	0.000	0.000
24	A	367	ASP	-1	-0.776	-0.886	24.878	-0.309	-0.309	0.000	0.000	0.000	0.000
25	A	368	ILE	0	-0.064	-0.025	27.224	0.023	0.023	0.000	0.000	0.000	0.000
26	A	369	SER	0	0.042	0.003	30.825	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	370	HIS	0	-0.053	-0.056	33.279	0.019	0.019	0.000	0.000	0.000	0.000
28	A	371	LEU	0	-0.009	0.011	37.019	0.010	0.010	0.000	0.000	0.000	0.000
29	A	372	GLN	0	-0.016	-0.005	37.546	0.000	0.000	0.000	0.000	0.000	0.000
30	A	373	GLY	0	-0.011	0.003	39.428	0.005	0.005	0.000	0.000	0.000	0.000
31	A	374	LYS	1	0.813	0.869	40.831	0.130	0.130	0.000	0.000	0.000	0.000
32	A	375	TYR	0	-0.032	-0.010	39.540	0.007	0.007	0.000	0.000	0.000	0.000
33	A	376	THR	0	0.042	0.049	35.058	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	377	VAL	0	-0.050	-0.035	33.111	0.010	0.010	0.000	0.000	0.000	0.000
35	A	378	ALA	0	0.042	0.036	30.150	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	379	SER	0	-0.016	-0.014	28.427	0.015	0.015	0.000	0.000	0.000	0.000
37	A	380	LEU	0	-0.022	-0.015	24.323	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	381	VAL	0	-0.001	0.010	20.767	0.013	0.013	0.000	0.000	0.000	0.000
39	A	382	VAL	0	0.004	-0.010	20.178	0.014	0.014	0.000	0.000	0.000	0.000
40	A	383	PHE	0	-0.006	-0.005	15.398	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	384	GLU	-1	-0.803	-0.887	16.389	-0.210	-0.210	0.000	0.000	0.000	0.000
42	A	385	ASP	-1	-0.861	-0.957	11.593	-0.554	-0.554	0.000	0.000	0.000	0.000
43	A	386	GLY	0	0.006	0.021	11.896	-0.184	-0.184	0.000	0.000	0.000	0.000
44	A	387	PHE	0	-0.046	-0.024	12.746	-0.082	-0.082	0.000	0.000	0.000	0.000
45	A	388	PRO	0	-0.004	0.004	16.262	0.107	0.107	0.000	0.000	0.000	0.000
46	A	389	LYS	1	0.836	0.909	17.815	0.477	0.477	0.000	0.000	0.000	0.000
47	A	390	LYS	1	0.885	0.935	22.088	0.463	0.463	0.000	0.000	0.000	0.000
48	A	391	GLY	0	-0.014	0.003	25.292	0.020	0.020	0.000	0.000	0.000	0.000
49	A	392	ASP	-1	-0.827	-0.900	24.022	-0.189	-0.189	0.000	0.000	0.000	0.000
50	A	393	TYR	0	-0.094	-0.063	22.364	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	394	ARG	1	0.837	0.918	26.781	0.183	0.183	0.000	0.000	0.000	0.000
52	A	395	ARG	1	0.927	0.965	29.181	0.244	0.244	0.000	0.000	0.000	0.000
53	A	396	TYR	0	-0.038	-0.018	29.282	0.019	0.019	0.000	0.000	0.000	0.000
54	A	397	LYS	1	0.941	0.982	34.015	0.126	0.126	0.000	0.000	0.000	0.000
55	A	398	ILE	0	-0.025	-0.010	33.975	0.009	0.009	0.000	0.000	0.000	0.000
56	A	399	GLU	-1	-0.838	-0.920	38.510	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	400	GLN	0	-0.029	-0.015	38.390	0.010	0.010	0.000	0.000	0.000	0.000
58	A	401	ASP	-1	-0.888	-0.929	41.755	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	402	HIS	0	0.022	0.011	41.449	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	403	PRO	0	-0.041	-0.017	38.803	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	404	ASP	-1	-0.810	-0.927	37.356	-0.106	-0.106	0.000	0.000	0.000	0.000
62	A	405	ASP	-1	-0.788	-0.886	32.285	-0.184	-0.184	0.000	0.000	0.000	0.000
63	A	406	TYR	0	0.012	-0.008	31.293	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	407	GLU	-1	-0.829	-0.892	33.593	-0.083	-0.083	0.000	0.000	0.000	0.000
65	A	408	SER	0	-0.030	-0.026	33.830	0.005	0.005	0.000	0.000	0.000	0.000
66	A	409	ILE	0	0.003	0.004	28.288	0.002	0.002	0.000	0.000	0.000	0.000
67	A	410	ARG	1	0.870	0.912	30.852	0.069	0.069	0.000	0.000	0.000	0.000
68	A	411	THR	0	-0.035	-0.013	32.780	0.013	0.013	0.000	0.000	0.000	0.000
69	A	412	VAL	0	-0.024	-0.024	29.528	0.006	0.006	0.000	0.000	0.000	0.000
70	A	413	VAL	0	0.007	0.012	27.195	0.003	0.003	0.000	0.000	0.000	0.000
71	A	414	LYS	1	0.887	0.937	29.703	0.046	0.046	0.000	0.000	0.000	0.000
72	A	415	ARG	1	0.813	0.912	32.567	0.109	0.109	0.000	0.000	0.000	0.000
73	A	416	ARG	1	0.795	0.884	24.803	0.169	0.169	0.000	0.000	0.000	0.000
74	A	417	TYR	0	0.043	-0.012	23.931	0.006	0.006	0.000	0.000	0.000	0.000
75	A	418	SER	0	-0.044	-0.016	29.339	0.023	0.023	0.000	0.000	0.000	0.000
76	A	419	LYS	1	0.850	0.918	31.773	0.075	0.075	0.000	0.000	0.000	0.000
77	A	420	HIS	0	-0.029	0.001	27.392	0.001	0.001	0.000	0.000	0.000	0.000
78	A	421	PRO	0	0.025	0.005	24.443	0.006	0.006	0.000	0.000	0.000	0.000
79	A	422	LEU	0	-0.008	0.003	22.747	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	423	PRO	0	-0.027	0.006	18.975	0.015	0.015	0.000	0.000	0.000	0.000
81	A	424	ASN	0	0.032	0.007	15.276	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	425	LEU	0	0.010	-0.001	13.304	0.034	0.034	0.000	0.000	0.000	0.000
83	A	426	LEU	0	-0.022	-0.006	17.021	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	427	PHE	0	0.024	0.013	17.602	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	428	VAL	0	-0.021	-0.031	19.520	0.022	0.022	0.000	0.000	0.000	0.000
86	A	429	ASP	-1	-0.895	-0.948	22.436	-0.467	-0.467	0.000	0.000	0.000	0.000
87	A	430	GLY	0	0.039	0.005	23.629	0.026	0.026	0.000	0.000	0.000	0.000
88	A	431	GLY	0	0.014	0.008	23.808	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	432	ILE	0	0.018	-0.002	24.373	0.012	0.012	0.000	0.000	0.000	0.000
90	A	433	GLY	0	0.020	0.021	26.122	0.019	0.019	0.000	0.000	0.000	0.000
91	A	434	GLN	0	0.018	-0.008	27.096	0.004	0.004	0.000	0.000	0.000	0.000
92	A	435	VAL	0	0.029	0.023	22.396	0.012	0.012	0.000	0.000	0.000	0.000
93	A	436	ASN	0	0.005	-0.024	25.110	0.019	0.019	0.000	0.000	0.000	0.000
94	A	437	ALA	0	-0.009	0.012	27.567	0.019	0.019	0.000	0.000	0.000	0.000
95	A	438	ALA	0	0.010	-0.002	25.524	0.014	0.014	0.000	0.000	0.000	0.000
96	A	439	ILE	0	-0.003	-0.004	23.110	0.018	0.018	0.000	0.000	0.000	0.000
97	A	440	GLU	-1	-0.900	-0.954	26.588	0.003	0.003	0.000	0.000	0.000	0.000
98	A	441	ALA	0	-0.045	-0.015	29.694	0.012	0.012	0.000	0.000	0.000	0.000
99	A	442	LEU	0	-0.022	-0.018	24.355	0.008	0.008	0.000	0.000	0.000	0.000
100	A	443	LYS	1	0.962	0.985	26.156	-0.053	-0.053	0.000	0.000	0.000	0.000
101	A	444	GLU	-1	-0.818	-0.860	30.110	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	445	ILE	0	-0.107	-0.052	30.053	0.001	0.001	0.000	0.000	0.000	0.000
103	A	446	GLY	0	-0.021	-0.004	31.411	0.005	0.005	0.000	0.000	0.000	0.000
104	A	447	LYS	1	0.806	0.891	26.972	0.003	0.003	0.000	0.000	0.000	0.000
105	A	448	ASP	-1	-0.838	-0.929	23.671	0.099	0.099	0.000	0.000	0.000	0.000
106	A	449	CYS	0	-0.062	-0.028	20.190	0.001	0.001	0.000	0.000	0.000	0.000
107	A	450	PRO	0	0.013	0.027	16.637	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	451	VAL	0	0.016	-0.009	19.261	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	452	VAL	0	-0.021	-0.006	15.475	0.009	0.009	0.000	0.000	0.000	0.000
110	A	453	GLY	0	0.065	0.031	18.644	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	454	LEU	0	-0.021	-0.010	16.812	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	455	ALA	0	-0.026	-0.008	20.492	0.037	0.037	0.000	0.000	0.000	0.000
113	A	456	LYS	1	0.802	0.872	22.362	0.345	0.345	0.000	0.000	0.000	0.000
114	A	457	LYS	1	0.788	0.856	21.733	0.528	0.528	0.000	0.000	0.000	0.000
115	A	458	GLU	-1	-0.812	-0.886	19.034	-0.627	-0.627	0.000	0.000	0.000	0.000
116	A	459	GLU	-1	-0.759	-0.878	17.269	-0.760	-0.760	0.000	0.000	0.000	0.000
117	A	460	THR	0	-0.082	-0.029	16.966	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	461	VAL	0	0.046	0.034	13.898	0.017	0.017	0.000	0.000	0.000	0.000
119	A	462	VAL	0	-0.050	-0.018	17.360	0.065	0.065	0.000	0.000	0.000	0.000
120	A	463	PHE	0	0.055	-0.005	16.607	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	464	GLU	-1	-0.864	-0.925	18.763	0.136	0.136	0.000	0.000	0.000	0.000
122	A	465	ASN	0	-0.029	-0.011	21.479	0.002	0.002	0.000	0.000	0.000	0.000
123	A	466	ARG	1	0.908	0.958	20.534	0.084	0.084	0.000	0.000	0.000	0.000
124	A	467	GLU	-1	-0.776	-0.880	20.037	-0.303	-0.303	0.000	0.000	0.000	0.000
125	A	468	ILE	0	-0.018	-0.006	13.621	0.037	0.037	0.000	0.000	0.000	0.000
126	A	469	HIS	0	-0.022	-0.006	16.413	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	470	LEU	0	-0.010	-0.001	10.984	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	471	PRO	0	0.018	-0.003	11.978	0.035	0.035	0.000	0.000	0.000	0.000
129	A	472	HIS	0	0.023	0.009	13.570	-0.111	-0.111	0.000	0.000	0.000	0.000
130	A	473	ASP	-1	-0.838	-0.919	12.405	-1.363	-1.363	0.000	0.000	0.000	0.000
131	A	474	HIS	0	-0.008	0.011	7.177	-0.567	-0.567	0.000	0.000	0.000	0.000
132	A	475	PRO	0	0.079	0.034	5.570	0.622	0.622	0.000	0.000	0.000	0.000
133	A	476	VAL	0	0.008	0.004	6.846	0.258	0.258	0.000	0.000	0.000	0.000
134	A	477	LEU	0	-0.037	0.009	9.359	0.333	0.333	0.000	0.000	0.000	0.000
135	A	478	ARG	1	0.841	0.912	11.261	1.550	1.550	0.000	0.000	0.000	0.000
136	A	479	LEU	0	0.030	0.025	8.888	0.232	0.232	0.000	0.000	0.000	0.000
137	A	480	LEU	0	0.022	0.002	11.935	0.258	0.258	0.000	0.000	0.000	0.000
138	A	481	VAL	0	-0.034	-0.014	14.489	0.157	0.157	0.000	0.000	0.000	0.000
139	A	482	GLN	0	0.022	0.025	13.607	-0.039	-0.039	0.000	0.000	0.000	0.000
140	A	483	ILE	0	-0.014	-0.011	13.538	0.129	0.129	0.000	0.000	0.000	0.000
141	A	484	ARG	1	0.856	0.952	17.411	0.687	0.687	0.000	0.000	0.000	0.000
142	A	485	ASP	-1	-0.885	-0.957	19.796	-0.656	-0.656	0.000	0.000	0.000	0.000
143	A	486	GLU	-1	-0.839	-0.888	20.188	-0.478	-0.478	0.000	0.000	0.000	0.000
144	A	487	THR	0	-0.028	-0.038	21.024	0.071	0.071	0.000	0.000	0.000	0.000
145	A	488	HIS	0	0.049	0.028	23.442	0.054	0.054	0.000	0.000	0.000	0.000
146	A	489	ARG	1	0.874	0.938	21.303	0.663	0.663	0.000	0.000	0.000	0.000
147	A	490	PHE	0	-0.027	-0.011	25.938	0.041	0.041	0.000	0.000	0.000	0.000
148	A	491	ALA	0	0.004	0.019	27.635	0.032	0.032	0.000	0.000	0.000	0.000
149	A	492	VAL	0	-0.012	-0.004	29.557	0.026	0.026	0.000	0.000	0.000	0.000
150	A	493	SER	0	-0.071	-0.043	29.919	0.018	0.018	0.000	0.000	0.000	0.000
151	A	494	TYR	0	-0.038	-0.014	32.577	0.025	0.025	0.000	0.000	0.000	0.000

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