FMO DATABASE

FMODB ID: VR8G1

Calculation Name: 2NN6-I-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: I

ChEMBL ID:

UniProt ID: Q9Y3B2

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	182
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1607600.982359
FMO2-HF: Nuclear repulsion	1536808.118537
FMO2-HF: Total energy	-70792.863822
FMO2-MP2: Total energy	-70995.639124

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(I:5:ACE )

Summations of interaction energy for fragment #1(I:5:ACE )

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.
0.449	1.445	0.007	-0.411	-0.591	0

Interaction energy analysis for fragmet #1(I:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.001

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].
3	I	7	TYR	0	0.057	0.017	3.685	-0.158	0.838	0.007	-0.411	-0.591
4	I	8	CYS	0	0.006	0.032	5.452	0.425	0.425	0.000	0.000	0.000
5	I	9	ILE	0	0.048	0.031	8.272	-0.075	-0.075	0.000	0.000	0.000
6	I	10	PRO	0	0.000	-0.013	11.265	0.043	0.043	0.000	0.000	0.000
7	I	11	GLY	0	-0.100	-0.060	13.745	0.009	0.009	0.000	0.000	0.000
8	I	12	GLU	-1	-0.945	-0.964	8.731	0.287	0.287	0.000	0.000	0.000
9	I	13	ARG	1	0.910	0.933	12.833	-0.172	-0.172	0.000	0.000	0.000
10	I	14	LEU	0	-0.049	-0.021	8.686	0.049	0.049	0.000	0.000	0.000
11	I	15	CYS	0	0.053	0.050	12.673	0.016	0.016	0.000	0.000	0.000
12	I	16	ASN	0	-0.093	-0.110	15.762	0.002	0.002	0.000	0.000	0.000
13	I	17	LEU	0	-0.027	-0.006	19.364	-0.007	-0.007	0.000	0.000	0.000
14	I	18	GLU	-1	-0.898	-0.950	21.515	0.041	0.041	0.000	0.000	0.000
15	I	19	GLU	-1	-0.873	-0.981	16.505	0.070	0.070	0.000	0.000	0.000
16	I	20	GLY	0	0.080	0.055	19.320	-0.010	-0.010	0.000	0.000	0.000
17	I	21	SER	0	-0.051	-0.029	20.338	0.003	0.003	0.000	0.000	0.000
18	I	22	PRO	0	-0.008	-0.014	17.735	-0.008	-0.008	0.000	0.000	0.000
19	I	23	GLY	0	0.033	0.015	19.410	0.006	0.006	0.000	0.000	0.000
20	I	24	SER	0	-0.123	-0.131	16.111	-0.002	-0.002	0.000	0.000	0.000
21	I	25	GLY	0	0.001	-0.029	15.781	0.005	0.005	0.000	0.000	0.000
22	I	26	THR	0	-0.003	0.012	16.557	0.014	0.014	0.000	0.000	0.000
23	I	27	TYR	0	-0.065	-0.017	18.247	0.001	0.001	0.000	0.000	0.000
24	I	28	THR	0	0.047	0.027	19.550	0.008	0.008	0.000	0.000	0.000
25	I	29	ARG	1	0.915	0.952	22.075	-0.003	-0.003	0.000	0.000	0.000
26	I	30	HIS	0	0.008	-0.016	23.628	0.007	0.007	0.000	0.000	0.000
27	I	31	GLY	0	0.077	0.050	23.870	0.005	0.005	0.000	0.000	0.000
28	I	32	TYR	0	0.023	0.021	17.951	0.002	0.002	0.000	0.000	0.000
29	I	33	ILE	0	-0.022	0.027	14.920	-0.015	-0.015	0.000	0.000	0.000
30	I	34	PHE	0	-0.013	0.007	15.758	0.025	0.025	0.000	0.000	0.000
31	I	35	SER	0	0.022	0.004	13.185	-0.029	-0.029	0.000	0.000	0.000
32	I	36	SER	0	-0.017	0.018	15.196	-0.009	-0.009	0.000	0.000	0.000
33	I	37	LEU	0	0.018	-0.012	15.403	0.004	0.004	0.000	0.000	0.000
34	I	38	ALA	0	0.024	-0.006	13.138	0.016	0.016	0.000	0.000	0.000
35	I	39	GLY	0	0.035	0.040	11.513	0.018	0.018	0.000	0.000	0.000
36	I	40	CYS	0	-0.018	0.016	8.063	-0.108	-0.108	0.000	0.000	0.000
37	I	41	LEU	0	0.045	0.015	6.462	0.179	0.179	0.000	0.000	0.000
38	I	42	MET	0	-0.029	-0.021	8.892	-0.167	-0.167	0.000	0.000	0.000
39	I	43	LYS	1	0.964	0.988	11.020	0.138	0.138	0.000	0.000	0.000
40	I	44	SER	0	0.020	0.001	12.870	-0.024	-0.024	0.000	0.000	0.000
41	I	45	SER	0	-0.027	0.001	16.527	0.028	0.028	0.000	0.000	0.000
42	I	46	GLU	-1	-0.855	-0.925	18.873	-0.040	-0.040	0.000	0.000	0.000
43	I	47	ASN	0	-0.034	-0.023	22.404	0.005	0.005	0.000	0.000	0.000
44	I	48	GLY	0	-0.020	-0.035	24.633	0.002	0.002	0.000	0.000	0.000
45	I	49	ALA	0	-0.076	-0.022	23.595	0.005	0.005	0.000	0.000	0.000
46	I	50	LEU	0	-0.013	0.022	20.792	0.012	0.012	0.000	0.000	0.000
47	I	51	PRO	0	-0.030	-0.012	16.164	-0.013	-0.013	0.000	0.000	0.000
48	I	52	VAL	0	0.027	0.045	17.950	0.004	0.004	0.000	0.000	0.000
49	I	53	VAL	0	-0.025	-0.015	13.084	-0.020	-0.020	0.000	0.000	0.000
50	I	54	SER	0	0.018	-0.023	13.925	0.003	0.003	0.000	0.000	0.000
51	I	55	VAL	0	0.074	0.055	12.037	-0.036	-0.036	0.000	0.000	0.000
52	I	56	VAL	0	-0.020	0.038	11.096	0.029	0.029	0.000	0.000	0.000
53	I	57	ARG	1	0.925	0.965	13.704	0.155	0.155	0.000	0.000	0.000
54	I	58	GLU	-1	-0.868	-0.940	14.960	-0.280	-0.280	0.000	0.000	0.000
55	I	59	THR	0	-0.113	-0.031	17.128	0.026	0.026	0.000	0.000	0.000
56	I	60	GLU	-1	-0.849	-0.936	18.765	-0.197	-0.197	0.000	0.000	0.000
57	I	61	SER	0	-0.084	-0.032	20.907	0.019	0.019	0.000	0.000	0.000
58	I	62	GLN	0	0.048	0.018	24.558	0.008	0.008	0.000	0.000	0.000
59	I	63	LEU	0	-0.032	-0.059	26.271	0.004	0.004	0.000	0.000	0.000
60	I	64	LEU	0	0.037	0.009	27.329	-0.001	-0.001	0.000	0.000	0.000
61	I	65	PRO	0	-0.058	-0.017	31.581	0.001	0.001	0.000	0.000	0.000
62	I	66	ASP	-1	-0.860	-0.942	35.209	-0.054	-0.054	0.000	0.000	0.000
63	I	67	VAL	0	0.031	-0.011	36.982	0.002	0.002	0.000	0.000	0.000
64	I	68	GLY	0	0.027	0.033	40.318	0.001	0.001	0.000	0.000	0.000
65	I	69	ALA	0	0.009	0.011	38.569	0.000	0.000	0.000	0.000	0.000
66	I	70	ILE	0	0.048	-0.007	40.124	0.002	0.002	0.000	0.000	0.000
67	I	71	VAL	0	-0.048	-0.032	39.135	-0.004	-0.004	0.000	0.000	0.000
68	I	72	THR	0	-0.008	0.021	38.419	0.003	0.003	0.000	0.000	0.000
69	I	73	CYS	0	-0.007	-0.049	40.287	-0.002	-0.002	0.000	0.000	0.000
70	I	74	LYN	0	-0.024	0.048	42.725	0.002	0.002	0.000	0.000	0.000
71	I	75	VAL	0	0.046	0.030	44.932	-0.001	-0.001	0.000	0.000	0.000
72	I	76	SER	0	-0.059	-0.014	46.673	-0.001	-0.001	0.000	0.000	0.000
73	I	77	SER	0	-0.016	-0.011	48.461	0.001	0.001	0.000	0.000	0.000
74	I	78	ILE	0	0.029	0.007	51.765	0.000	0.000	0.000	0.000	0.000
75	I	79	ASN	0	-0.003	0.033	54.790	0.002	0.002	0.000	0.000	0.000
76	I	80	SER	0	0.027	-0.003	57.352	0.000	0.000	0.000	0.000	0.000
77	I	81	ARG	1	0.952	0.969	59.043	0.022	0.022	0.000	0.000	0.000
78	I	82	PHE	0	0.015	-0.013	54.250	0.000	0.000	0.000	0.000	0.000
79	I	83	ALA	0	0.059	0.037	51.896	0.000	0.000	0.000	0.000	0.000
80	I	84	LYS	1	0.924	0.962	46.548	0.038	0.038	0.000	0.000	0.000
81	I	85	VAL	0	-0.019	-0.002	45.337	0.000	0.000	0.000	0.000	0.000
82	I	86	HIS	0	-0.002	-0.013	40.847	-0.002	-0.002	0.000	0.000	0.000
83	I	87	ILE	0	0.000	0.014	38.113	0.001	0.001	0.000	0.000	0.000
84	I	88	LEU	0	-0.035	-0.017	36.331	-0.002	-0.002	0.000	0.000	0.000
85	I	89	TYR	0	-0.008	0.031	32.896	-0.003	-0.003	0.000	0.000	0.000
86	I	90	VAL	0	0.029	0.019	34.830	0.004	0.004	0.000	0.000	0.000
87	I	91	GLY	0	0.042	0.007	35.537	-0.002	-0.002	0.000	0.000	0.000
88	I	92	SER	0	-0.034	-0.057	33.983	0.001	0.001	0.000	0.000	0.000
89	I	93	MET	0	0.044	0.029	27.089	-0.003	-0.003	0.000	0.000	0.000
90	I	94	PRO	0	-0.134	-0.024	29.406	-0.007	-0.007	0.000	0.000	0.000
91	I	95	LEU	0	0.149	0.066	26.892	0.005	0.005	0.000	0.000	0.000
92	I	96	LYS	1	0.824	0.924	29.131	0.089	0.089	0.000	0.000	0.000
93	I	97	ASN	0	0.126	0.055	31.250	0.006	0.006	0.000	0.000	0.000
94	I	98	SER	0	-0.051	-0.022	31.381	0.004	0.004	0.000	0.000	0.000
95	I	99	PHE	0	0.025	0.020	33.416	0.003	0.003	0.000	0.000	0.000
96	I	100	ARG	1	0.963	0.975	35.821	0.057	0.057	0.000	0.000	0.000
97	I	101	GLY	0	0.009	-0.011	37.570	0.001	0.001	0.000	0.000	0.000
98	I	102	THR	0	-0.063	-0.020	40.487	0.004	0.004	0.000	0.000	0.000
99	I	103	ILE	0	-0.062	-0.010	41.753	0.000	0.000	0.000	0.000	0.000
100	I	104	ARG	1	0.797	0.936	44.187	0.040	0.040	0.000	0.000	0.000
101	I	105	LYS	1	0.951	1.009	48.429	0.035	0.035	0.000	0.000	0.000
102	I	106	GLU	-1	-0.841	-0.945	50.857	-0.030	-0.030	0.000	0.000	0.000
103	I	107	ASP	-1	-0.854	-0.935	54.626	-0.025	-0.025	0.000	0.000	0.000
104	I	108	VAL	0	0.005	0.002	57.290	0.000	0.000	0.000	0.000	0.000
105	I	109	ARG	1	0.934	0.967	52.650	0.029	0.029	0.000	0.000	0.000
106	I	110	ALA	0	-0.046	-0.014	53.219	-0.002	-0.002	0.000	0.000	0.000
107	I	111	THR	0	-0.061	-0.034	54.812	0.000	0.000	0.000	0.000	0.000
108	I	112	GLU	-1	-0.786	-0.901	55.812	-0.027	-0.027	0.000	0.000	0.000
109	I	113	LYS	1	0.860	0.959	58.109	0.026	0.026	0.000	0.000	0.000
110	I	114	ASP	-1	-0.880	-0.942	61.096	-0.024	-0.024	0.000	0.000	0.000
111	I	115	LYS	1	0.940	0.947	62.424	0.022	0.022	0.000	0.000	0.000
112	I	116	VAL	0	-0.002	0.006	61.341	0.001	0.001	0.000	0.000	0.000
113	I	117	GLU	-1	-0.873	-0.934	60.667	-0.022	-0.022	0.000	0.000	0.000
114	I	118	ILE	0	0.032	0.032	55.393	-0.001	-0.001	0.000	0.000	0.000
115	I	119	TYR	0	-0.044	-0.033	57.516	-0.001	-0.001	0.000	0.000	0.000
116	I	120	LYS	1	0.857	0.934	59.585	0.021	0.021	0.000	0.000	0.000
117	I	121	SER	0	0.058	0.030	56.010	0.000	0.000	0.000	0.000	0.000
118	I	122	PHE	0	0.043	0.014	52.144	-0.001	-0.001	0.000	0.000	0.000
119	I	123	ARG	1	0.949	0.981	54.021	0.028	0.028	0.000	0.000	0.000
120	I	124	PRO	0	-0.002	-0.004	51.956	-0.001	-0.001	0.000	0.000	0.000
121	I	125	GLY	0	0.070	0.014	49.702	-0.002	-0.002	0.000	0.000	0.000
122	I	126	ASP	-1	-0.873	-1.007	49.093	-0.036	-0.036	0.000	0.000	0.000
123	I	127	ILE	0	0.071	0.018	43.535	-0.001	-0.001	0.000	0.000	0.000
124	I	128	VAL	0	-0.055	-0.014	46.227	0.001	0.001	0.000	0.000	0.000
125	I	129	LEU	0	0.007	0.054	44.742	-0.003	-0.003	0.000	0.000	0.000
126	I	130	ALA	0	0.061	-0.030	44.625	0.003	0.003	0.000	0.000	0.000
127	I	131	LYS	1	0.979	1.005	43.698	0.036	0.036	0.000	0.000	0.000
128	I	132	VAL	0	-0.064	-0.027	40.914	0.002	0.002	0.000	0.000	0.000
129	I	133	ILE	0	-0.115	-0.007	44.154	0.001	0.001	0.000	0.000	0.000
130	I	134	SER	0	0.028	0.001	44.758	-0.001	-0.001	0.000	0.000	0.000
131	I	135	LEU	0	0.016	0.011	40.044	0.001	0.001	0.000	0.000	0.000
132	I	136	GLY	0	0.069	0.037	44.258	0.001	0.001	0.000	0.000	0.000
133	I	137	ASP	-1	-0.892	-0.952	40.136	-0.045	-0.045	0.000	0.000	0.000
134	I	138	ALA	0	-0.031	-0.025	43.322	0.000	0.000	0.000	0.000	0.000
135	I	139	GLN	0	-0.035	-0.027	46.027	0.000	0.000	0.000	0.000	0.000
136	I	140	SER	0	0.008	0.023	41.784	0.000	0.000	0.000	0.000	0.000
137	I	141	ASN	0	0.001	-0.057	42.946	-0.002	-0.002	0.000	0.000	0.000
138	I	142	TYR	0	0.014	-0.003	38.562	-0.001	-0.001	0.000	0.000	0.000
139	I	143	LEU	0	0.049	0.051	44.394	0.001	0.001	0.000	0.000	0.000
140	I	144	LEU	0	0.073	-0.002	43.355	-0.002	-0.002	0.000	0.000	0.000
141	I	145	THR	0	-0.040	-0.019	47.181	0.003	0.003	0.000	0.000	0.000
142	I	146	THR	0	-0.003	-0.042	48.852	-0.002	-0.002	0.000	0.000	0.000
143	I	147	ALA	0	-0.073	-0.023	51.279	0.001	0.001	0.000	0.000	0.000
144	I	148	GLU	-1	-0.835	-0.935	49.564	-0.034	-0.034	0.000	0.000	0.000
145	I	149	ASN	0	-0.052	-0.033	52.602	0.000	0.000	0.000	0.000	0.000
146	I	150	GLU	-1	-0.930	-0.951	47.083	-0.040	-0.040	0.000	0.000	0.000
147	I	151	LEU	0	-0.131	0.019	46.797	-0.001	-0.001	0.000	0.000	0.000
148	I	152	GLY	0	0.007	0.000	49.732	0.001	0.001	0.000	0.000	0.000
149	I	153	VAL	0	-0.043	-0.056	49.423	-0.002	-0.002	0.000	0.000	0.000
150	I	154	VAL	0	-0.020	-0.014	46.285	0.001	0.001	0.000	0.000	0.000
151	I	155	VAL	0	0.032	0.044	46.973	-0.002	-0.002	0.000	0.000	0.000
152	I	156	ALA	0	-0.045	0.008	49.832	0.002	0.002	0.000	0.000	0.000
153	I	157	HIS	0	-0.008	-0.010	49.347	-0.001	-0.001	0.000	0.000	0.000
154	I	158	SER	0	-0.008	-0.027	54.362	0.001	0.001	0.000	0.000	0.000
155	I	159	GLU	-1	-0.884	-0.946	57.535	-0.024	-0.024	0.000	0.000	0.000
156	I	160	SER	0	-0.044	-0.029	59.832	0.000	0.000	0.000	0.000	0.000
157	I	161	GLY	0	0.032	0.023	55.756	0.000	0.000	0.000	0.000	0.000
158	I	162	ILE	0	-0.095	-0.054	54.790	-0.001	-0.001	0.000	0.000	0.000
159	I	163	GLN	0	0.062	0.030	50.430	0.000	0.000	0.000	0.000	0.000
160	I	164	MET	0	-0.052	-0.052	54.093	0.002	0.002	0.000	0.000	0.000
161	I	165	VAL	0	0.011	0.012	54.210	-0.002	-0.002	0.000	0.000	0.000
162	I	166	PRO	0	0.028	-0.006	54.508	0.001	0.001	0.000	0.000	0.000
163	I	167	ILE	0	-0.030	0.001	57.475	0.000	0.000	0.000	0.000	0.000
164	I	168	SER	0	0.033	0.013	60.141	0.001	0.001	0.000	0.000	0.000
165	I	169	TRP	0	0.013	-0.004	58.704	-0.001	-0.001	0.000	0.000	0.000
166	I	170	CYS	0	-0.046	-0.027	58.423	-0.001	-0.001	0.000	0.000	0.000
167	I	171	GLU	-1	-0.942	-0.975	59.400	-0.023	-0.023	0.000	0.000	0.000
168	I	172	MET	0	0.032	0.035	53.634	-0.001	-0.001	0.000	0.000	0.000
169	I	173	GLN	0	0.001	-0.026	58.294	0.001	0.001	0.000	0.000	0.000
170	I	174	CYS	0	-0.101	0.025	58.553	-0.001	-0.001	0.000	0.000	0.000
171	I	175	PRO	0	0.003	0.003	58.334	0.001	0.001	0.000	0.000	0.000
172	I	176	LYS	1	0.933	0.973	59.810	0.028	0.028	0.000	0.000	0.000
173	I	177	THR	0	0.037	0.026	62.062	0.001	0.001	0.000	0.000	0.000
174	I	178	HIS	0	0.025	0.002	63.593	0.000	0.000	0.000	0.000	0.000
175	I	179	THR	0	-0.004	-0.002	61.694	0.000	0.000	0.000	0.000	0.000
176	I	180	LYS	1	0.999	1.013	62.804	0.020	0.020	0.000	0.000	0.000
177	I	181	GLU	-1	-0.891	-0.964	58.300	-0.028	-0.028	0.000	0.000	0.000
178	I	182	PHE	0	-0.014	-0.011	61.055	0.000	0.000	0.000	0.000	0.000
179	I	183	ARG	1	0.875	0.942	52.516	0.033	0.033	0.000	0.000	0.000
180	I	184	LYS	1	0.812	0.882	54.522	0.030	0.030	0.000	0.000	0.000
181	I	185	VAL	0	-0.032	-0.018	53.881	-0.001	-0.001	0.000	0.000	0.000
182	I	186	NME	0	0.029	0.046	52.366	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:5:ACE )