FMO DATABASE

FMODB ID: 63JRZ

Calculation Name: 1NG2-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NG2

Chain ID: A

ChEMBL ID:

UniProt ID: P14598

Base Structure: X-ray

Registration Date: 2021-09-06

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	178
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1605883.248963
FMO2-HF: Nuclear repulsion	1535660.704615
FMO2-HF: Total energy	-70222.544348
FMO2-MP2: Total energy	-70428.732544

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:156:ACE )

Summations of interaction energy for fragment #1(A:156: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.
1.715	2.442	-0.005	-0.309	-0.412	0

Interaction energy analysis for fragmet #1(A:156:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.002

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	A	158	LEU	0	0.034	0.050	3.850	1.060	1.787	-0.005	-0.309	-0.412
4	A	159	GLN	0	0.028	0.005	6.806	-0.064	-0.064	0.000	0.000	0.000
5	A	160	THR	0	-0.007	-0.009	10.041	0.033	0.033	0.000	0.000	0.000
6	A	161	TYR	0	0.005	0.001	12.561	0.042	0.042	0.000	0.000	0.000
7	A	162	ARG	1	0.960	0.982	16.187	0.161	0.161	0.000	0.000	0.000
8	A	163	ALA	0	0.021	0.034	19.477	0.015	0.015	0.000	0.000	0.000
9	A	164	ILE	0	-0.044	-0.041	22.552	-0.001	-0.001	0.000	0.000	0.000
10	A	165	ALA	0	-0.002	-0.013	25.741	0.009	0.009	0.000	0.000	0.000
11	A	166	ASP	-1	-0.827	-0.897	26.584	-0.102	-0.102	0.000	0.000	0.000
12	A	167	TYR	0	-0.070	-0.038	25.721	0.005	0.005	0.000	0.000	0.000
13	A	168	GLU	-1	-0.892	-0.946	27.586	-0.079	-0.079	0.000	0.000	0.000
14	A	169	LYS	1	0.926	0.957	27.242	0.073	0.073	0.000	0.000	0.000
15	A	170	THR	0	-0.051	-0.002	28.880	0.006	0.006	0.000	0.000	0.000
16	A	171	SER	0	0.061	0.035	28.396	0.006	0.006	0.000	0.000	0.000
17	A	172	GLY	0	-0.034	-0.026	28.370	-0.005	-0.005	0.000	0.000	0.000
18	A	173	SER	0	-0.120	-0.137	24.598	-0.003	-0.003	0.000	0.000	0.000
19	A	174	GLU	-1	-0.757	-0.820	23.707	-0.057	-0.057	0.000	0.000	0.000
20	A	175	MET	0	-0.056	-0.016	18.096	-0.006	-0.006	0.000	0.000	0.000
21	A	176	ALA	0	-0.026	-0.018	23.342	0.002	0.002	0.000	0.000	0.000
22	A	177	LEU	0	-0.051	-0.029	20.853	-0.015	-0.015	0.000	0.000	0.000
23	A	178	SER	0	0.042	0.039	24.640	0.015	0.015	0.000	0.000	0.000
24	A	179	THR	0	-0.002	-0.009	24.863	-0.014	-0.014	0.000	0.000	0.000
25	A	180	GLY	0	-0.111	-0.066	23.871	0.000	0.000	0.000	0.000	0.000
26	A	181	ASP	-1	-0.826	-0.905	20.870	-0.177	-0.177	0.000	0.000	0.000
27	A	182	VAL	0	-0.064	-0.044	15.496	-0.018	-0.018	0.000	0.000	0.000
28	A	183	VAL	0	0.004	-0.006	15.560	-0.001	-0.001	0.000	0.000	0.000
29	A	184	GLU	-1	-0.859	-0.927	9.859	-0.885	-0.885	0.000	0.000	0.000
30	A	185	VAL	0	-0.017	-0.026	11.584	0.074	0.074	0.000	0.000	0.000
31	A	186	VAL	0	-0.053	-0.024	10.443	-0.058	-0.058	0.000	0.000	0.000
32	A	187	GLU	-1	-0.946	-0.976	11.459	0.059	0.059	0.000	0.000	0.000
33	A	188	LYS	1	0.847	0.935	13.457	0.166	0.166	0.000	0.000	0.000
34	A	189	SER	0	0.082	0.041	16.322	0.023	0.023	0.000	0.000	0.000
35	A	190	GLU	-1	-0.947	-0.975	19.686	-0.006	-0.006	0.000	0.000	0.000
36	A	191	SER	0	-0.018	-0.017	22.637	-0.003	-0.003	0.000	0.000	0.000
37	A	192	GLY	0	-0.028	-0.015	22.931	-0.002	-0.002	0.000	0.000	0.000
38	A	193	TRP	0	-0.022	0.011	22.497	-0.013	-0.013	0.000	0.000	0.000
39	A	194	TRP	0	-0.005	-0.021	16.783	-0.010	-0.010	0.000	0.000	0.000
40	A	195	PHE	0	0.038	0.037	14.750	-0.010	-0.010	0.000	0.000	0.000
41	A	196	CYS	0	-0.012	-0.019	14.487	-0.027	-0.027	0.000	0.000	0.000
42	A	197	GLN	0	0.010	0.007	10.071	0.104	0.104	0.000	0.000	0.000
43	A	198	MET	0	0.014	0.012	14.589	-0.050	-0.050	0.000	0.000	0.000
44	A	199	LYS	1	0.823	0.915	10.866	0.728	0.728	0.000	0.000	0.000
45	A	200	ALA	0	0.004	0.001	13.612	0.050	0.050	0.000	0.000	0.000
46	A	201	LYS	1	0.984	0.995	15.247	0.142	0.142	0.000	0.000	0.000
47	A	202	ARG	1	0.965	0.972	11.099	0.392	0.392	0.000	0.000	0.000
48	A	203	GLY	0	0.027	0.003	18.623	-0.006	-0.006	0.000	0.000	0.000
49	A	204	TRP	0	-0.007	0.007	20.505	0.012	0.012	0.000	0.000	0.000
50	A	205	ILE	0	0.023	0.012	23.610	-0.001	-0.001	0.000	0.000	0.000
51	A	206	PRO	0	0.023	0.005	26.646	0.004	0.004	0.000	0.000	0.000
52	A	207	ALA	0	0.096	0.053	29.065	0.000	0.000	0.000	0.000	0.000
53	A	208	SER	0	-0.027	-0.040	29.986	0.002	0.002	0.000	0.000	0.000
54	A	209	PHE	0	-0.049	-0.038	31.502	0.003	0.003	0.000	0.000	0.000
55	A	210	LEU	0	-0.019	0.009	26.553	-0.002	-0.002	0.000	0.000	0.000
56	A	211	GLU	-1	-0.801	-0.890	30.809	-0.023	-0.023	0.000	0.000	0.000
57	A	212	PRO	0	0.070	0.053	29.561	-0.004	-0.004	0.000	0.000	0.000
58	A	213	LEU	0	0.048	0.011	27.096	0.000	0.000	0.000	0.000	0.000
59	A	214	ASP	-1	-0.868	-0.925	30.893	-0.003	-0.003	0.000	0.000	0.000
60	A	215	SER	0	-0.065	-0.047	32.979	0.001	0.001	0.000	0.000	0.000
61	A	216	PRO	0	-0.038	-0.015	34.256	-0.002	-0.002	0.000	0.000	0.000
62	A	217	ASP	-1	-0.885	-0.955	35.951	-0.010	-0.010	0.000	0.000	0.000
63	A	218	GLU	-1	-0.866	-0.916	30.177	-0.013	-0.013	0.000	0.000	0.000
64	A	219	THR	0	-0.019	-0.020	29.927	0.002	0.002	0.000	0.000	0.000
65	A	220	GLU	-1	-0.995	-0.998	26.749	0.009	0.009	0.000	0.000	0.000
66	A	221	ASP	-1	-0.873	-0.927	31.164	-0.014	-0.014	0.000	0.000	0.000
67	A	222	PRO	0	-0.032	-0.005	33.215	0.003	0.003	0.000	0.000	0.000
68	A	223	GLU	-1	-0.893	-0.962	35.335	0.001	0.001	0.000	0.000	0.000
69	A	224	PRO	0	-0.068	-0.038	38.995	-0.001	-0.001	0.000	0.000	0.000
70	A	225	ASN	0	0.020	0.006	41.367	0.002	0.002	0.000	0.000	0.000
71	A	226	TYR	0	-0.005	-0.019	43.104	-0.001	-0.001	0.000	0.000	0.000
72	A	227	ALA	0	0.068	0.042	45.902	-0.001	-0.001	0.000	0.000	0.000
73	A	228	GLY	0	-0.023	0.007	44.320	-0.001	-0.001	0.000	0.000	0.000
74	A	229	GLU	-1	-0.879	-0.928	38.851	0.000	0.000	0.000	0.000	0.000
75	A	230	PRO	0	0.028	0.026	43.076	-0.002	-0.002	0.000	0.000	0.000
76	A	231	TYR	0	-0.016	-0.037	36.038	0.001	0.001	0.000	0.000	0.000
77	A	232	VAL	0	0.006	0.007	41.786	0.000	0.000	0.000	0.000	0.000
78	A	233	ALA	0	0.011	0.018	41.483	-0.001	-0.001	0.000	0.000	0.000
79	A	234	ILE	0	-0.006	-0.014	36.254	0.000	0.000	0.000	0.000	0.000
80	A	235	LYS	1	0.926	0.961	37.408	0.036	0.036	0.000	0.000	0.000
81	A	236	ALA	0	-0.003	0.014	41.198	0.001	0.001	0.000	0.000	0.000
82	A	237	TYR	0	-0.098	-0.065	41.606	-0.003	-0.003	0.000	0.000	0.000
83	A	238	THR	0	0.012	0.005	44.089	0.002	0.002	0.000	0.000	0.000
84	A	239	ALA	0	-0.030	-0.015	45.702	-0.001	-0.001	0.000	0.000	0.000
85	A	240	VAL	0	-0.018	-0.014	44.244	0.000	0.000	0.000	0.000	0.000
86	A	241	GLU	-1	-0.831	-0.830	44.017	-0.024	-0.024	0.000	0.000	0.000
87	A	242	GLY	0	-0.006	-0.013	47.830	0.001	0.001	0.000	0.000	0.000
88	A	243	ASP	-1	-0.845	-0.902	45.465	-0.018	-0.018	0.000	0.000	0.000
89	A	244	GLU	-1	-0.782	-0.878	43.630	-0.025	-0.025	0.000	0.000	0.000
90	A	245	VAL	0	0.012	0.013	45.524	0.001	0.001	0.000	0.000	0.000
91	A	246	SER	0	-0.012	-0.007	45.972	-0.002	-0.002	0.000	0.000	0.000
92	A	247	LEU	0	-0.030	-0.012	44.332	0.001	0.001	0.000	0.000	0.000
93	A	248	LEU	0	0.002	-0.016	46.599	-0.002	-0.002	0.000	0.000	0.000
94	A	249	GLU	-1	-0.961	-0.989	43.299	-0.022	-0.022	0.000	0.000	0.000
95	A	250	GLY	0	-0.013	-0.006	45.343	0.001	0.001	0.000	0.000	0.000
96	A	251	GLU	-1	-0.881	-0.926	47.153	-0.013	-0.013	0.000	0.000	0.000
97	A	252	ALA	0	0.007	-0.001	46.336	-0.001	-0.001	0.000	0.000	0.000
98	A	253	VAL	0	-0.017	-0.009	43.895	0.000	0.000	0.000	0.000	0.000
99	A	254	GLU	-1	-0.803	-0.873	45.185	-0.004	-0.004	0.000	0.000	0.000
100	A	255	VAL	0	-0.039	-0.017	38.938	-0.001	-0.001	0.000	0.000	0.000
101	A	256	ILE	0	-0.006	-0.021	42.439	0.002	0.002	0.000	0.000	0.000
102	A	257	HIS	0	0.030	0.027	38.406	0.000	0.000	0.000	0.000	0.000
103	A	258	LYS	1	0.849	0.913	34.900	0.003	0.003	0.000	0.000	0.000
104	A	259	LEU	0	-0.014	0.008	34.553	0.000	0.000	0.000	0.000	0.000
105	A	260	LEU	0	0.065	0.021	29.056	-0.003	-0.003	0.000	0.000	0.000
106	A	261	ASP	-1	-0.927	-0.958	30.846	-0.028	-0.028	0.000	0.000	0.000
107	A	262	GLY	0	-0.044	-0.028	33.175	-0.003	-0.003	0.000	0.000	0.000
108	A	263	TRP	0	-0.062	-0.040	33.864	0.001	0.001	0.000	0.000	0.000
109	A	264	TRP	0	0.034	0.020	33.473	0.002	0.002	0.000	0.000	0.000
110	A	265	VAL	0	-0.014	0.005	38.966	-0.001	-0.001	0.000	0.000	0.000
111	A	266	ILE	0	-0.013	-0.012	42.270	0.001	0.001	0.000	0.000	0.000
112	A	267	ARG	1	0.791	0.858	44.558	0.004	0.004	0.000	0.000	0.000
113	A	268	LYS	1	0.925	0.964	48.186	0.012	0.012	0.000	0.000	0.000
114	A	269	ASP	-1	-0.897	-0.933	50.426	-0.010	-0.010	0.000	0.000	0.000
115	A	270	ASP	-1	-0.907	-0.957	53.427	-0.005	-0.005	0.000	0.000	0.000
116	A	271	VAL	0	-0.090	-0.054	51.601	0.000	0.000	0.000	0.000	0.000
117	A	272	THR	0	-0.018	-0.025	47.371	0.000	0.000	0.000	0.000	0.000
118	A	273	GLY	0	0.014	0.002	46.628	0.000	0.000	0.000	0.000	0.000
119	A	274	TYR	0	-0.067	-0.037	40.846	0.001	0.001	0.000	0.000	0.000
120	A	275	PHE	0	0.022	0.008	40.536	-0.001	-0.001	0.000	0.000	0.000
121	A	276	PRO	0	-0.014	0.002	36.893	0.000	0.000	0.000	0.000	0.000
122	A	277	SER	0	0.017	0.004	33.833	0.000	0.000	0.000	0.000	0.000
123	A	278	MET	0	-0.036	-0.021	31.637	0.000	0.000	0.000	0.000	0.000
124	A	279	TYR	0	-0.038	-0.023	34.360	-0.003	-0.003	0.000	0.000	0.000
125	A	280	LEU	0	0.032	0.039	37.097	0.002	0.002	0.000	0.000	0.000
126	A	281	GLN	0	-0.012	-0.018	35.652	-0.001	-0.001	0.000	0.000	0.000
127	A	282	LYS	1	0.938	0.977	34.905	0.004	0.004	0.000	0.000	0.000
128	A	283	SER	0	0.010	-0.006	39.504	-0.001	-0.001	0.000	0.000	0.000
129	A	284	GLY	0	0.014	0.007	42.131	0.001	0.001	0.000	0.000	0.000
130	A	285	GLN	0	-0.034	-0.004	37.601	0.000	0.000	0.000	0.000	0.000
131	A	286	ASP	-1	-0.847	-0.930	36.839	-0.019	-0.019	0.000	0.000	0.000
132	A	287	VAL	0	0.122	0.053	37.124	-0.002	-0.002	0.000	0.000	0.000
133	A	288	SER	0	0.039	0.034	37.107	-0.003	-0.003	0.000	0.000	0.000
134	A	289	GLN	0	-0.079	-0.045	32.003	-0.006	-0.006	0.000	0.000	0.000
135	A	290	ALA	0	0.011	0.012	32.737	-0.003	-0.003	0.000	0.000	0.000
136	A	291	GLN	0	0.009	-0.008	33.607	-0.004	-0.004	0.000	0.000	0.000
137	A	292	ARG	1	0.876	0.943	30.299	0.027	0.027	0.000	0.000	0.000
138	A	293	GLN	0	-0.072	-0.031	28.877	-0.006	-0.006	0.000	0.000	0.000
139	A	294	ILE	0	-0.032	0.011	29.286	-0.003	-0.003	0.000	0.000	0.000
140	A	295	LYS	1	0.950	0.959	24.368	0.073	0.073	0.000	0.000	0.000
141	A	296	ARG	1	0.904	0.957	23.700	0.078	0.078	0.000	0.000	0.000
142	A	297	GLY	0	0.021	0.014	30.751	0.004	0.004	0.000	0.000	0.000
143	A	298	ALA	0	0.011	0.004	32.630	-0.002	-0.002	0.000	0.000	0.000
144	A	299	PRO	0	0.003	0.010	31.787	-0.003	-0.003	0.000	0.000	0.000
145	A	300	PRO	0	0.070	0.053	32.991	0.004	0.004	0.000	0.000	0.000
146	A	301	ARG	1	0.884	0.951	35.438	0.024	0.024	0.000	0.000	0.000
147	A	302	ARG	1	0.909	0.939	34.392	0.027	0.027	0.000	0.000	0.000
148	A	303	SER	0	-0.125	-0.135	38.418	-0.001	-0.001	0.000	0.000	0.000
149	A	304	SER	0	-0.013	0.001	38.918	0.000	0.000	0.000	0.000	0.000
150	A	305	ILE	0	-0.032	-0.009	36.558	-0.002	-0.002	0.000	0.000	0.000
151	A	306	ARG	1	0.937	0.968	40.749	0.029	0.029	0.000	0.000	0.000
152	A	307	ASN	0	-0.013	-0.026	42.417	0.003	0.003	0.000	0.000	0.000
153	A	308	ALA	0	0.005	0.024	38.573	-0.002	-0.002	0.000	0.000	0.000
154	A	309	HIS	0	-0.003	-0.011	37.483	0.003	0.003	0.000	0.000	0.000
155	A	310	SER	0	-0.038	-0.023	36.541	-0.001	-0.001	0.000	0.000	0.000
156	A	311	ILE	0	-0.008	-0.009	32.978	0.001	0.001	0.000	0.000	0.000
157	A	312	HIS	1	0.719	0.852	33.826	0.020	0.020	0.000	0.000	0.000
158	A	313	GLN	0	0.043	0.015	38.900	0.001	0.001	0.000	0.000	0.000
159	A	314	ARG	1	0.912	0.966	38.249	0.006	0.006	0.000	0.000	0.000
160	A	315	SER	0	0.055	0.020	41.138	-0.001	-0.001	0.000	0.000	0.000
161	A	316	ARG	1	0.944	0.984	36.400	0.021	0.021	0.000	0.000	0.000
162	A	317	LYS	1	0.903	0.946	40.256	0.002	0.002	0.000	0.000	0.000
163	A	318	ARG	1	0.884	0.929	37.540	0.016	0.016	0.000	0.000	0.000
164	A	319	LEU	0	-0.001	0.015	42.818	0.000	0.000	0.000	0.000	0.000
165	A	320	SER	0	0.047	0.025	45.632	-0.001	-0.001	0.000	0.000	0.000
166	A	321	GLN	0	0.128	0.042	45.075	0.002	0.002	0.000	0.000	0.000
167	A	322	ASP	-1	-0.847	-0.907	48.985	-0.007	-0.007	0.000	0.000	0.000
168	A	323	ALA	0	-0.012	-0.007	49.281	0.001	0.001	0.000	0.000	0.000
169	A	324	TYR	0	-0.008	-0.033	41.766	0.001	0.001	0.000	0.000	0.000
170	A	325	ARG	1	0.940	0.981	48.538	0.008	0.008	0.000	0.000	0.000
171	A	326	ARG	1	0.860	0.922	51.643	0.007	0.007	0.000	0.000	0.000
172	A	327	ASN	0	0.018	0.005	47.869	0.001	0.001	0.000	0.000	0.000
173	A	328	SER	0	0.010	0.011	49.170	0.001	0.001	0.000	0.000	0.000
174	A	329	VAL	0	-0.011	-0.011	50.672	0.000	0.000	0.000	0.000	0.000
175	A	330	ARG	1	0.860	0.936	53.534	0.002	0.002	0.000	0.000	0.000
176	A	331	PHE	0	-0.078	-0.042	50.199	0.001	0.001	0.000	0.000	0.000
177	A	332	LEU	0	0.054	0.032	49.878	0.000	0.000	0.000	0.000	0.000
178	A	333	NME	0	-0.014	0.010	51.075	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:156:ACE )