FMO DATABASE

FMODB ID: G55G1

Calculation Name: 1NQ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NQ3

Chain ID: A

ChEMBL ID:

UniProt ID: P80601

Base Structure: X-ray

Registration Date: 2023-09-21

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1034723.1219
FMO2-HF: Nuclear repulsion	986674.024875
FMO2-HF: Total energy	-48049.097025
FMO2-MP2: Total energy	-48191.227095

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-0.24	1.95	-0.025	-1.147	-1.019	0.006

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / 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	5	VAL	0	0.015	0.012	3.818	0.250	2.440	-0.025	-1.147	-1.019	0.006
4	A	6	ARG	1	0.975	0.983	5.504	0.398	0.398	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.911	0.949	8.583	1.129	1.129	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.003	0.001	11.542	0.002	0.002	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.015	0.001	15.012	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.006	-0.005	17.766	0.049	0.049	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.006	-0.021	20.956	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.019	0.013	24.204	0.013	0.013	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.886	0.942	27.350	0.170	0.170	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.074	0.041	26.514	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	15	PRO	0	0.019	0.026	28.225	0.006	0.006	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.021	0.026	26.813	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.010	-0.003	23.606	0.006	0.006	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.023	-0.002	25.482	0.014	0.014	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.041	0.014	26.488	0.002	0.002	0.000	0.000	0.000	0.000
18	A	20	PRO	0	-0.046	-0.025	23.335	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.016	-0.003	21.443	0.004	0.004	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.023	0.010	18.650	0.004	0.004	0.000	0.000	0.000	0.000
21	A	23	GLN	0	0.024	0.002	20.642	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.060	0.025	18.982	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.058	-0.012	13.343	0.010	0.010	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.021	0.023	11.917	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.016	-0.024	8.391	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.916	-0.945	8.031	-2.465	-2.465	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.893	0.922	9.309	1.219	1.219	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.030	0.000	12.808	0.156	0.156	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.027	-0.026	14.375	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.017	0.005	13.939	0.072	0.072	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.010	-0.013	18.557	0.012	0.012	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.004	-0.012	21.738	0.021	0.021	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.027	0.024	23.772	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.086	-0.046	25.858	0.017	0.017	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.072	0.027	29.523	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.033	0.015	32.997	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	39	MET	0	-0.048	-0.010	32.133	0.011	0.011	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.793	-0.892	34.015	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	41	PRO	0	-0.025	-0.004	31.090	0.006	0.006	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.012	0.000	32.597	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.036	-0.035	34.567	0.006	0.006	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.026	0.009	33.984	0.007	0.007	0.000	0.000	0.000	0.000
43	A	45	GLN	0	-0.055	-0.037	34.834	0.005	0.005	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.056	-0.014	37.351	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.023	0.019	38.695	0.005	0.005	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.000	-0.001	40.530	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.032	0.000	43.817	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.008	0.008	44.064	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	VAL	0	0.061	0.019	40.484	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.024	0.013	40.550	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.794	-0.879	40.729	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.793	-0.905	37.970	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.018	0.006	36.448	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.836	0.903	35.569	0.089	0.089	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.011	0.018	33.459	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.003	0.003	32.404	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.000	-0.008	30.856	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.019	-0.021	30.582	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.021	-0.020	29.169	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.008	-0.003	25.800	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.009	0.005	25.817	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.809	-0.906	26.388	-0.235	-0.235	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.021	0.005	21.584	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.018	-0.015	21.730	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.881	0.941	21.709	0.191	0.191	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.067	-0.024	21.164	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.033	-0.019	17.510	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	70	GLY	0	-0.053	-0.021	17.873	-0.085	-0.085	0.000	0.000	0.000	0.000
69	A	71	CYS	0	-0.101	-0.051	19.166	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.780	-0.868	21.955	-0.305	-0.305	0.000	0.000	0.000	0.000
71	A	73	PHE	0	0.032	-0.006	24.970	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.085	-0.056	26.592	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.012	-0.004	21.118	0.011	0.011	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.034	-0.016	22.319	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.027	0.013	20.600	0.013	0.013	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.841	0.927	23.263	0.230	0.230	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.023	0.017	25.148	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.070	-0.077	27.230	0.004	0.004	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.025	-0.011	29.596	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.019	0.014	30.352	0.008	0.008	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.023	0.004	34.308	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.030	0.019	38.032	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.839	-0.925	40.585	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.006	0.009	40.305	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.071	-0.052	42.674	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.836	-0.900	42.305	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	89	PHE	0	-0.018	-0.019	37.161	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.030	0.005	41.082	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.040	0.029	43.103	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.028	0.010	37.237	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.011	0.001	38.411	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.825	-0.902	39.237	-0.112	-0.112	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.018	0.011	37.420	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	96	TYR	0	0.016	-0.013	31.140	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.786	0.872	35.311	0.107	0.107	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.062	-0.022	37.460	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.038	-0.011	32.242	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	PHE	0	-0.036	-0.014	28.798	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	101	GLN	0	0.024	0.009	33.229	0.016	0.016	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.017	-0.014	32.924	0.006	0.006	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.026	-0.007	28.647	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.010	-0.005	29.048	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.013	0.026	26.871	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.008	0.013	26.566	0.023	0.023	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.846	0.906	28.396	0.145	0.145	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.006	0.008	30.367	0.007	0.007	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.004	0.002	32.052	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	110	TYR	0	0.013	0.005	31.104	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.013	0.016	36.804	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.017	-0.002	34.200	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.016	-0.013	37.632	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.000	-0.014	37.976	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.022	0.021	33.898	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.029	0.003	32.318	0.008	0.008	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.829	0.884	34.432	0.048	0.048	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.013	0.022	38.426	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.013	0.015	37.678	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.845	0.886	38.748	0.063	0.063	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.034	-0.029	35.377	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.893	-0.957	29.960	-0.093	-0.093	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.027	-0.006	29.136	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.806	-0.845	25.160	-0.168	-0.168	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.015	-0.025	24.562	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.016	-0.003	19.015	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.025	0.013	19.968	0.020	0.020	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.008	0.009	16.141	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	129	GLN	0	0.006	0.002	14.186	-0.080	-0.080	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.018	0.039	17.264	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.011	-0.018	17.655	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.019	-0.006	19.192	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.030	-0.002	21.768	0.026	0.026	0.000	0.000	0.000	0.000
132	A	134	THR	0	0.011	0.007	24.153	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.014	0.016	26.626	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)