FMO DATABASE

FMODB ID: NNKYQ

Calculation Name: 1NOG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NOG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HIA7

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	149
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1447051.254368
FMO2-HF: Nuclear repulsion	1388439.979102
FMO2-HF: Total energy	-58611.275266
FMO2-MP2: Total energy	-58783.813383

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:23:SER)

Summations of interaction energy for fragment #1(A:23:SER)

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.
4.006	-21.563	31.968	4.054	-10.453	-0.039

Interaction energy analysis for fragmet #1(A:23:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : 0.017

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	25	VAL	0	0.076	0.011	2.263	8.517	-2.220	5.531	8.404	-3.199	-0.036
4	A	26	VAL	0	0.053	0.020	2.067	1.053	-8.444	17.650	-3.727	-4.426	0.001
5	A	27	GLU	-1	-0.794	-0.881	1.867	-3.489	-8.967	8.762	-0.637	-2.647	-0.004
6	A	28	VAL	0	-0.023	-0.012	3.486	-0.670	-0.527	0.025	0.014	-0.181	0.000
7	A	29	GLN	0	-0.008	-0.010	5.637	-0.599	-0.599	0.000	0.000	0.000	0.000
8	A	30	GLY	0	0.045	0.030	6.285	-0.388	-0.388	0.000	0.000	0.000	0.000
9	A	31	THR	0	-0.033	-0.032	7.452	-0.262	-0.262	0.000	0.000	0.000	0.000
10	A	32	ILE	0	-0.038	-0.009	9.631	-0.105	-0.105	0.000	0.000	0.000	0.000
11	A	33	ASP	-1	-0.922	-0.951	11.027	0.138	0.138	0.000	0.000	0.000	0.000
12	A	34	GLU	-1	-0.746	-0.826	11.966	0.056	0.056	0.000	0.000	0.000	0.000
13	A	35	LEU	0	-0.025	-0.012	13.559	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	36	ASN	0	0.017	0.000	15.366	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	37	SER	0	-0.022	-0.012	16.753	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	38	PHE	0	0.003	-0.013	17.025	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	39	ILE	0	-0.026	-0.014	19.583	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	40	GLY	0	0.027	0.017	21.260	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	41	TYR	0	-0.036	-0.016	22.742	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	42	ALA	0	0.037	0.003	24.109	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	43	LEU	0	-0.055	-0.017	25.596	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	44	VAL	0	-0.042	-0.031	27.395	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	45	LEU	0	-0.018	-0.003	27.873	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	46	SER	0	-0.019	0.006	30.084	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	47	ARG	1	0.868	0.910	31.891	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	48	TRP	0	0.051	0.021	33.510	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	49	ASP	-1	-0.831	-0.918	33.861	0.033	0.033	0.000	0.000	0.000	0.000
28	A	50	ASP	-1	-0.808	-0.870	33.463	0.039	0.039	0.000	0.000	0.000	0.000
29	A	51	ILE	0	0.006	0.002	29.345	0.003	0.003	0.000	0.000	0.000	0.000
30	A	52	ARG	1	0.904	0.945	29.188	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	53	ASN	0	-0.023	-0.027	28.995	0.004	0.004	0.000	0.000	0.000	0.000
32	A	54	ASP	-1	-0.797	-0.861	27.293	0.052	0.052	0.000	0.000	0.000	0.000
33	A	55	LEU	0	0.012	0.002	24.573	0.006	0.006	0.000	0.000	0.000	0.000
34	A	56	PHE	0	0.060	0.036	24.048	0.008	0.008	0.000	0.000	0.000	0.000
35	A	57	ARG	1	0.913	0.974	24.533	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	58	ILE	0	0.030	0.018	20.204	0.007	0.007	0.000	0.000	0.000	0.000
37	A	59	GLN	0	-0.044	-0.023	20.059	0.006	0.006	0.000	0.000	0.000	0.000
38	A	60	ASN	0	-0.054	-0.038	19.688	0.013	0.013	0.000	0.000	0.000	0.000
39	A	61	ASP	-1	-0.794	-0.876	19.906	0.097	0.097	0.000	0.000	0.000	0.000
40	A	62	LEU	0	-0.045	-0.030	14.976	0.018	0.018	0.000	0.000	0.000	0.000
41	A	63	PHE	0	0.009	0.012	14.983	0.047	0.047	0.000	0.000	0.000	0.000
42	A	64	VAL	0	-0.011	0.005	15.827	0.017	0.017	0.000	0.000	0.000	0.000
43	A	65	LEU	0	-0.035	-0.018	12.063	0.010	0.010	0.000	0.000	0.000	0.000
44	A	66	GLY	0	0.044	0.017	11.219	0.043	0.043	0.000	0.000	0.000	0.000
45	A	67	GLU	-1	-0.757	-0.855	11.369	0.162	0.162	0.000	0.000	0.000	0.000
46	A	68	ASP	-1	-0.783	-0.853	13.512	0.108	0.108	0.000	0.000	0.000	0.000
47	A	69	VAL	0	-0.025	-0.030	7.622	0.000	0.000	0.000	0.000	0.000	0.000
48	A	70	SER	0	-0.045	-0.023	9.014	0.080	0.080	0.000	0.000	0.000	0.000
49	A	71	THR	0	-0.084	-0.054	10.025	-0.127	-0.127	0.000	0.000	0.000	0.000
50	A	72	GLY	0	0.001	0.004	11.640	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	73	GLY	0	-0.001	-0.006	12.750	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	74	LYS	1	0.879	0.940	15.528	0.084	0.084	0.000	0.000	0.000	0.000
53	A	75	GLY	0	-0.007	0.008	16.799	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	76	ARG	1	0.828	0.886	18.490	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.002	-0.003	17.128	0.015	0.015	0.000	0.000	0.000	0.000
56	A	78	VAL	0	-0.031	-0.022	16.304	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	79	THR	0	-0.021	-0.044	19.057	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	80	ARG	1	0.820	0.881	22.659	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	81	GLU	-1	-0.777	-0.873	24.641	0.044	0.044	0.000	0.000	0.000	0.000
60	A	82	MET	0	-0.005	0.037	19.599	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	83	ILE	0	-0.054	-0.034	20.342	0.003	0.003	0.000	0.000	0.000	0.000
62	A	84	ASP	-1	-0.812	-0.907	23.686	0.042	0.042	0.000	0.000	0.000	0.000
63	A	85	TYR	0	-0.079	-0.047	26.620	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	86	LEU	0	0.014	0.008	21.812	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	87	GLU	-1	-0.798	-0.878	25.764	0.049	0.049	0.000	0.000	0.000	0.000
66	A	88	ALA	0	-0.012	-0.004	27.976	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	89	ARG	1	0.845	0.897	28.959	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	90	VAL	0	-0.026	-0.003	26.789	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	91	LYS	1	0.912	0.951	30.065	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	92	GLU	-1	-0.901	-0.946	33.217	0.032	0.032	0.000	0.000	0.000	0.000
71	A	93	MET	0	0.067	0.033	29.471	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	94	LYS	1	0.924	0.957	29.731	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	95	ALA	0	-0.047	-0.006	34.896	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	96	GLU	-1	-0.804	-0.886	37.338	0.029	0.029	0.000	0.000	0.000	0.000
75	A	97	ILE	0	-0.044	-0.012	34.441	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	98	GLY	0	0.018	0.024	37.804	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	99	LYS	1	0.911	0.934	37.579	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	100	ILE	0	0.018	0.005	32.361	0.000	0.000	0.000	0.000	0.000	0.000
79	A	101	GLU	-1	-0.940	-0.958	35.256	0.029	0.029	0.000	0.000	0.000	0.000
80	A	102	LEU	0	-0.021	-0.024	31.247	0.002	0.002	0.000	0.000	0.000	0.000
81	A	103	PHE	0	-0.012	-0.008	30.329	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	104	VAL	0	0.051	0.034	30.847	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	105	VAL	0	-0.027	-0.016	30.333	0.002	0.002	0.000	0.000	0.000	0.000
84	A	106	PRO	0	-0.042	-0.016	26.803	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	107	GLY	0	0.035	0.001	29.385	0.000	0.000	0.000	0.000	0.000	0.000
86	A	108	GLY	0	0.004	0.015	31.307	0.000	0.000	0.000	0.000	0.000	0.000
87	A	109	SER	0	0.050	0.023	33.356	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	110	VAL	0	0.020	0.006	30.367	0.002	0.002	0.000	0.000	0.000	0.000
89	A	111	GLU	-1	-0.744	-0.861	29.811	0.036	0.036	0.000	0.000	0.000	0.000
90	A	112	SER	0	0.012	-0.014	29.245	0.003	0.003	0.000	0.000	0.000	0.000
91	A	113	ALA	0	-0.048	-0.022	28.172	0.003	0.003	0.000	0.000	0.000	0.000
92	A	114	SER	0	-0.012	-0.008	25.413	0.004	0.004	0.000	0.000	0.000	0.000
93	A	115	LEU	0	0.037	0.022	24.059	0.007	0.007	0.000	0.000	0.000	0.000
94	A	116	HIS	0	0.000	-0.002	23.833	0.008	0.008	0.000	0.000	0.000	0.000
95	A	117	MET	0	-0.046	-0.011	21.601	0.004	0.004	0.000	0.000	0.000	0.000
96	A	118	ALA	0	0.059	0.027	19.709	0.007	0.007	0.000	0.000	0.000	0.000
97	A	119	ARG	1	0.911	0.960	19.044	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	120	ALA	0	-0.045	-0.022	19.242	0.005	0.005	0.000	0.000	0.000	0.000
99	A	121	VAL	0	0.015	0.009	14.057	0.002	0.002	0.000	0.000	0.000	0.000
100	A	122	SER	0	0.068	0.017	14.507	0.014	0.014	0.000	0.000	0.000	0.000
101	A	123	ARG	1	0.878	0.937	15.249	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	124	ARG	1	0.707	0.812	10.984	-0.110	-0.110	0.000	0.000	0.000	0.000
103	A	125	LEU	0	0.055	0.025	9.775	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	126	GLU	-1	-0.783	-0.870	10.793	0.095	0.095	0.000	0.000	0.000	0.000
105	A	127	ARG	1	0.907	0.955	12.115	-0.089	-0.089	0.000	0.000	0.000	0.000
106	A	128	ARG	1	0.822	0.893	6.789	0.029	0.029	0.000	0.000	0.000	0.000
107	A	129	ILE	0	0.032	0.021	7.229	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	130	VAL	0	-0.013	-0.005	9.210	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	131	ALA	0	-0.054	-0.023	7.698	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	132	ALA	0	0.046	0.020	4.971	0.012	0.012	0.000	0.000	0.000	0.000
111	A	133	SER	0	-0.035	-0.024	6.467	0.008	0.008	0.000	0.000	0.000	0.000
112	A	134	LYS	1	0.911	0.961	9.737	-0.096	-0.096	0.000	0.000	0.000	0.000
113	A	135	LEU	0	-0.052	-0.022	5.543	0.041	0.041	0.000	0.000	0.000	0.000
114	A	136	THR	0	-0.023	-0.017	6.308	-0.098	-0.098	0.000	0.000	0.000	0.000
115	A	137	GLU	-1	-0.943	-0.953	9.194	0.025	0.025	0.000	0.000	0.000	0.000
116	A	138	ILE	0	-0.026	-0.022	7.413	0.033	0.033	0.000	0.000	0.000	0.000
117	A	139	ASN	0	0.016	0.007	11.938	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	140	LYS	1	0.963	0.964	14.794	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	141	ASN	0	-0.026	-0.036	17.099	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	142	VAL	0	0.073	0.055	11.490	0.001	0.001	0.000	0.000	0.000	0.000
121	A	143	LEU	0	0.016	0.009	13.433	0.007	0.007	0.000	0.000	0.000	0.000
122	A	144	ILE	0	-0.031	-0.015	15.077	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	145	TYR	0	-0.008	-0.044	17.346	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	146	ALA	0	0.030	0.013	14.542	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	147	ASN	0	-0.065	-0.031	16.638	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	148	ARG	1	0.784	0.864	19.109	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	149	LEU	0	0.032	0.028	17.410	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	150	SER	0	0.023	-0.016	18.396	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	151	SER	0	-0.054	-0.023	20.907	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	152	ILE	0	-0.007	-0.008	23.525	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	153	LEU	0	0.039	0.035	20.588	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	154	PHE	0	-0.033	-0.020	24.826	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	155	MET	0	-0.039	-0.015	26.726	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	156	HIS	0	0.036	-0.001	26.465	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	157	ALA	0	0.005	0.020	27.906	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	158	LEU	0	0.004	0.021	29.909	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	159	ILE	0	-0.030	-0.012	32.688	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	160	SER	0	-0.023	-0.026	31.728	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	161	ASN	0	-0.011	-0.023	33.505	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	162	LYS	1	0.861	0.936	36.039	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	163	ARG	1	0.733	0.827	35.817	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	164	LEU	0	-0.051	-0.011	35.928	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	165	ASN	0	-0.061	-0.023	39.820	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	166	ILE	0	-0.027	-0.008	37.120	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	167	PRO	0	-0.022	-0.015	38.529	0.001	0.001	0.000	0.000	0.000	0.000
146	A	168	GLU	-1	-0.809	-0.896	33.987	0.038	0.038	0.000	0.000	0.000	0.000
147	A	169	LYS	1	0.921	0.964	35.704	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	170	ILE	0	0.007	0.008	35.097	0.002	0.002	0.000	0.000	0.000	0.000
149	A	171	TRP	0	-0.029	-0.010	33.614	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:SER)