FMO DATABASE

FMODB ID: JQN59

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	OptAll
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	-1448935.995544
FMO2-HF: Nuclear repulsion	1390324.477469
FMO2-HF: Total energy	-58611.518075
FMO2-MP2: Total energy	-58783.983317

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.
-6.388	-14.043	17.534	-0.651	-9.23	-0.016

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 : -0.019 / q_NPA : 0.007

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	0.052	-0.001	2.247	4.755	-1.837	6.111	3.664	-3.184	-0.033
4	A	26	VAL	0	0.032	0.029	2.348	0.053	0.122	4.018	-1.239	-2.848	0.006
5	A	27	GLU	-1	-0.792	-0.884	2.075	-7.258	-8.629	7.382	-3.029	-2.983	0.010
6	A	28	VAL	0	-0.035	-0.018	3.566	-1.680	-1.464	0.024	-0.043	-0.198	0.001
7	A	29	GLN	0	0.021	0.006	5.900	-0.544	-0.544	0.000	0.000	0.000	0.000
8	A	30	GLY	0	0.039	0.030	6.745	-0.376	-0.376	0.000	0.000	0.000	0.000
9	A	31	THR	0	-0.030	-0.027	7.459	-0.332	-0.332	0.000	0.000	0.000	0.000
10	A	32	ILE	0	-0.024	-0.014	9.647	-0.143	-0.143	0.000	0.000	0.000	0.000
11	A	33	ASP	-1	-0.921	-0.946	11.346	0.202	0.202	0.000	0.000	0.000	0.000
12	A	34	GLU	-1	-0.746	-0.830	12.296	0.223	0.223	0.000	0.000	0.000	0.000
13	A	35	LEU	0	-0.028	-0.005	13.587	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	36	ASN	0	0.006	-0.001	15.465	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	37	SER	0	-0.021	-0.017	17.001	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	38	PHE	0	-0.002	-0.012	17.013	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	39	ILE	0	-0.038	-0.019	19.339	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	40	GLY	0	0.045	0.028	21.324	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	41	TYR	0	-0.036	-0.024	22.741	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	42	ALA	0	0.038	0.007	24.066	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	43	LEU	0	-0.064	-0.019	25.532	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	44	VAL	0	-0.041	-0.027	27.321	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	45	LEU	0	-0.017	-0.005	27.718	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	46	SER	0	-0.003	0.010	29.814	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	47	ARG	1	0.854	0.911	31.648	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	48	TRP	0	0.059	0.021	33.157	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	49	ASP	-1	-0.822	-0.914	33.692	0.035	0.035	0.000	0.000	0.000	0.000
28	A	50	ASP	-1	-0.778	-0.848	33.365	0.038	0.038	0.000	0.000	0.000	0.000
29	A	51	ILE	0	-0.005	-0.001	29.064	0.002	0.002	0.000	0.000	0.000	0.000
30	A	52	ARG	1	0.861	0.927	28.996	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	53	ASN	0	-0.005	-0.021	28.969	0.003	0.003	0.000	0.000	0.000	0.000
32	A	54	ASP	-1	-0.767	-0.848	27.025	0.045	0.045	0.000	0.000	0.000	0.000
33	A	55	LEU	0	0.001	0.004	24.409	0.004	0.004	0.000	0.000	0.000	0.000
34	A	56	PHE	0	0.070	0.033	23.934	0.008	0.008	0.000	0.000	0.000	0.000
35	A	57	ARG	1	0.891	0.964	24.571	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	58	ILE	0	0.027	0.015	19.968	0.004	0.004	0.000	0.000	0.000	0.000
37	A	59	GLN	0	-0.044	-0.028	19.934	0.003	0.003	0.000	0.000	0.000	0.000
38	A	60	ASN	0	-0.049	-0.025	19.854	0.007	0.007	0.000	0.000	0.000	0.000
39	A	61	ASP	-1	-0.809	-0.884	19.862	0.062	0.062	0.000	0.000	0.000	0.000
40	A	62	LEU	0	-0.030	-0.025	14.792	0.005	0.005	0.000	0.000	0.000	0.000
41	A	63	PHE	0	0.022	0.016	14.858	0.038	0.038	0.000	0.000	0.000	0.000
42	A	64	VAL	0	-0.010	0.010	15.824	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	65	LEU	0	-0.031	-0.020	12.144	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	66	GLY	0	0.045	0.016	11.275	0.016	0.016	0.000	0.000	0.000	0.000
45	A	67	GLU	-1	-0.749	-0.834	11.479	0.014	0.014	0.000	0.000	0.000	0.000
46	A	68	ASP	-1	-0.765	-0.858	13.695	-0.074	-0.074	0.000	0.000	0.000	0.000
47	A	69	VAL	0	-0.023	-0.022	7.547	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	70	SER	0	-0.055	-0.035	9.283	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	71	THR	0	-0.036	-0.022	10.285	-0.129	-0.129	0.000	0.000	0.000	0.000
50	A	72	GLY	0	0.004	0.008	11.706	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	73	GLY	0	-0.013	-0.015	12.667	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	74	LYS	1	0.821	0.902	14.743	0.248	0.248	0.000	0.000	0.000	0.000
53	A	75	GLY	0	0.002	0.019	16.920	0.001	0.001	0.000	0.000	0.000	0.000
54	A	76	ARG	1	0.812	0.864	18.512	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.014	-0.007	17.073	0.007	0.007	0.000	0.000	0.000	0.000
56	A	78	VAL	0	-0.024	-0.018	16.047	0.008	0.008	0.000	0.000	0.000	0.000
57	A	79	THR	0	0.001	-0.025	18.855	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	80	ARG	1	0.787	0.868	22.304	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	81	GLU	-1	-0.772	-0.872	24.571	0.005	0.005	0.000	0.000	0.000	0.000
60	A	82	MET	0	-0.038	0.007	19.406	0.000	0.000	0.000	0.000	0.000	0.000
61	A	83	ILE	0	-0.036	-0.022	20.253	0.007	0.007	0.000	0.000	0.000	0.000
62	A	84	ASP	-1	-0.812	-0.906	23.723	0.012	0.012	0.000	0.000	0.000	0.000
63	A	85	TYR	0	-0.065	-0.040	26.755	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	86	LEU	0	0.022	0.013	21.800	0.001	0.001	0.000	0.000	0.000	0.000
65	A	87	GLU	-1	-0.793	-0.877	25.520	0.022	0.022	0.000	0.000	0.000	0.000
66	A	88	ALA	0	-0.009	-0.001	27.805	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	89	ARG	1	0.807	0.856	28.937	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	90	VAL	0	-0.052	-0.019	26.410	0.001	0.001	0.000	0.000	0.000	0.000
69	A	91	LYS	1	0.916	0.952	29.738	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	92	GLU	-1	-0.856	-0.916	32.946	0.029	0.029	0.000	0.000	0.000	0.000
71	A	93	MET	0	0.042	0.022	29.438	0.001	0.001	0.000	0.000	0.000	0.000
72	A	94	LYS	1	0.923	0.952	29.207	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	95	ALA	0	-0.039	-0.002	34.757	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	96	GLU	-1	-0.763	-0.855	37.072	0.030	0.030	0.000	0.000	0.000	0.000
75	A	97	ILE	0	-0.043	-0.013	34.309	0.000	0.000	0.000	0.000	0.000	0.000
76	A	98	GLY	0	0.018	0.019	37.618	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	99	LYS	1	0.903	0.937	37.248	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	100	ILE	0	0.016	0.007	31.804	0.001	0.001	0.000	0.000	0.000	0.000
79	A	101	GLU	-1	-0.938	-0.960	34.766	0.031	0.031	0.000	0.000	0.000	0.000
80	A	102	LEU	0	-0.015	-0.020	31.012	0.003	0.003	0.000	0.000	0.000	0.000
81	A	103	PHE	0	0.002	-0.013	30.057	0.000	0.000	0.000	0.000	0.000	0.000
82	A	104	VAL	0	0.027	0.026	30.384	0.000	0.000	0.000	0.000	0.000	0.000
83	A	105	VAL	0	-0.017	-0.008	29.773	0.004	0.004	0.000	0.000	0.000	0.000
84	A	106	PRO	0	-0.047	-0.015	26.149	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	107	GLY	0	0.057	0.006	28.793	0.003	0.003	0.000	0.000	0.000	0.000
86	A	108	GLY	0	-0.016	0.018	30.959	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	109	SER	0	0.023	-0.006	32.783	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	110	VAL	0	0.027	0.014	30.029	0.004	0.004	0.000	0.000	0.000	0.000
89	A	111	GLU	-1	-0.726	-0.853	29.232	0.055	0.055	0.000	0.000	0.000	0.000
90	A	112	SER	0	0.034	0.017	28.637	0.005	0.005	0.000	0.000	0.000	0.000
91	A	113	ALA	0	-0.024	-0.008	27.555	0.004	0.004	0.000	0.000	0.000	0.000
92	A	114	SER	0	-0.023	-0.023	24.946	0.008	0.008	0.000	0.000	0.000	0.000
93	A	115	LEU	0	0.020	0.016	23.569	0.010	0.010	0.000	0.000	0.000	0.000
94	A	116	HIS	0	-0.003	-0.012	23.325	0.009	0.009	0.000	0.000	0.000	0.000
95	A	117	MET	0	-0.040	-0.013	21.278	0.007	0.007	0.000	0.000	0.000	0.000
96	A	118	ALA	0	0.054	0.023	19.318	0.014	0.014	0.000	0.000	0.000	0.000
97	A	119	ARG	1	0.883	0.946	18.461	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	120	ALA	0	-0.030	-0.011	18.630	0.002	0.002	0.000	0.000	0.000	0.000
99	A	121	VAL	0	0.003	0.013	13.542	0.007	0.007	0.000	0.000	0.000	0.000
100	A	122	SER	0	0.051	0.003	13.976	0.021	0.021	0.000	0.000	0.000	0.000
101	A	123	ARG	1	0.871	0.922	14.879	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	124	ARG	1	0.723	0.832	10.268	-0.312	-0.312	0.000	0.000	0.000	0.000
103	A	125	LEU	0	0.049	0.022	9.435	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	126	GLU	-1	-0.768	-0.856	10.543	0.053	0.053	0.000	0.000	0.000	0.000
105	A	127	ARG	1	0.920	0.956	11.683	-0.149	-0.149	0.000	0.000	0.000	0.000
106	A	128	ARG	1	0.819	0.893	6.478	-0.286	-0.286	0.000	0.000	0.000	0.000
107	A	129	ILE	0	0.055	0.033	6.861	-0.151	-0.151	0.000	0.000	0.000	0.000
108	A	130	VAL	0	-0.006	0.009	8.940	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	131	ALA	0	-0.042	-0.009	7.040	0.005	0.005	0.000	0.000	0.000	0.000
110	A	132	ALA	0	0.045	0.017	4.620	-0.033	-0.010	-0.001	-0.004	-0.017	0.000
111	A	133	SER	0	-0.015	-0.032	6.055	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	134	LYS	1	0.842	0.923	9.249	0.072	0.072	0.000	0.000	0.000	0.000
113	A	135	LEU	0	-0.051	-0.024	5.261	0.062	0.062	0.000	0.000	0.000	0.000
114	A	136	THR	0	-0.022	-0.013	6.544	-0.141	-0.141	0.000	0.000	0.000	0.000
115	A	137	GLU	-1	-0.938	-0.950	9.260	-0.130	-0.130	0.000	0.000	0.000	0.000
116	A	138	ILE	0	-0.014	-0.024	7.240	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	139	ASN	0	-0.010	-0.005	11.780	0.008	0.008	0.000	0.000	0.000	0.000
118	A	140	LYS	1	0.942	0.956	14.644	0.048	0.048	0.000	0.000	0.000	0.000
119	A	141	ASN	0	-0.009	-0.017	16.562	0.007	0.007	0.000	0.000	0.000	0.000
120	A	142	VAL	0	0.064	0.045	11.290	0.014	0.014	0.000	0.000	0.000	0.000
121	A	143	LEU	0	-0.002	0.006	13.151	0.024	0.024	0.000	0.000	0.000	0.000
122	A	144	ILE	0	-0.023	-0.009	14.734	0.011	0.011	0.000	0.000	0.000	0.000
123	A	145	TYR	0	0.003	-0.039	17.232	0.009	0.009	0.000	0.000	0.000	0.000
124	A	146	ALA	0	0.028	0.018	14.219	0.006	0.006	0.000	0.000	0.000	0.000
125	A	147	ASN	0	-0.050	-0.031	16.290	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	148	ARG	1	0.792	0.871	18.698	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	149	LEU	0	0.038	0.034	17.317	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	150	SER	0	0.010	-0.020	17.908	0.004	0.004	0.000	0.000	0.000	0.000
129	A	151	SER	0	-0.047	-0.007	20.640	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	152	ILE	0	-0.017	-0.015	23.401	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	153	LEU	0	0.037	0.029	20.571	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	154	PHE	0	-0.019	-0.017	24.804	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	155	MET	0	-0.035	0.004	26.750	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	156	HIS	0	0.048	-0.008	26.151	0.002	0.002	0.000	0.000	0.000	0.000
135	A	157	ALA	0	0.002	0.023	27.722	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	158	LEU	0	0.007	0.009	29.745	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	159	ILE	0	-0.035	-0.013	32.518	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	160	SER	0	-0.028	-0.025	31.543	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	161	ASN	0	-0.013	-0.024	32.732	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	162	LYS	1	0.811	0.891	35.527	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	163	ARG	1	0.740	0.837	35.398	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	164	LEU	0	-0.037	-0.009	35.498	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	165	ASN	0	-0.061	-0.022	39.391	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	166	ILE	0	-0.037	-0.012	36.948	0.000	0.000	0.000	0.000	0.000	0.000
145	A	167	PRO	0	-0.022	-0.017	38.158	0.001	0.001	0.000	0.000	0.000	0.000
146	A	168	GLU	-1	-0.778	-0.886	33.109	0.051	0.051	0.000	0.000	0.000	0.000
147	A	169	LYS	1	0.866	0.934	35.116	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	170	ILE	0	0.004	0.020	34.443	0.003	0.003	0.000	0.000	0.000	0.000
149	A	171	TRP	0	-0.011	-0.001	32.858	-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)