FMO DATABASE

FMODB ID: GN831

Calculation Name: 1FXK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FXK

Chain ID: A

ChEMBL ID:

UniProt ID: O27646

Base Structure: X-ray

Registration Date: 2023-03-13

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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-744500.14348
FMO2-HF: Nuclear repulsion	700143.974561
FMO2-HF: Total energy	-44356.168919
FMO2-MP2: Total energy	-44484.194793

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-18.692	-15.482	10.318	-5.848	-7.68	0.051

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.044

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	7	VAL	0	0.113	0.043	3.848	0.624	3.635	-0.013	-1.658	-1.341	0.007
4	A	8	GLN	0	-0.001	0.012	6.493	0.779	0.779	0.000	0.000	0.000	0.000
5	A	9	HIS	0	0.025	0.000	2.846	-0.304	0.339	0.123	-0.153	-0.613	0.000
6	A	10	GLN	0	-0.010	0.005	2.646	-1.992	0.141	1.060	-0.922	-2.271	0.009
7	A	11	LEU	0	0.013	0.003	4.220	-1.782	-1.671	0.003	-0.056	-0.057	0.000
8	A	12	ALA	0	0.020	0.012	7.201	-0.428	-0.428	0.000	0.000	0.000	0.000
9	A	13	GLN	0	-0.026	-0.035	1.827	-10.213	-14.104	9.027	-2.554	-2.581	0.030
10	A	14	PHE	0	-0.012	0.000	7.047	-1.137	-1.137	0.000	0.000	0.000	0.000
11	A	15	GLN	0	0.030	0.002	9.112	-0.459	-0.459	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.041	-0.012	9.783	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.003	-0.010	8.538	-0.411	-0.411	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.011	-0.001	12.257	-0.196	-0.196	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.024	-0.002	14.877	-0.166	-0.166	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.002	-0.008	12.571	0.042	0.042	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.023	0.009	16.285	-0.115	-0.115	0.000	0.000	0.000	0.000
18	A	22	GLN	0	0.007	0.010	18.089	-0.122	-0.122	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.022	0.008	19.839	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.063	-0.019	17.910	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	25	SER	0	0.058	0.001	21.999	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	26	VAL	0	-0.022	-0.001	24.329	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.037	-0.022	22.525	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.798	0.900	25.444	-0.310	-0.310	0.000	0.000	0.000	0.000
25	A	29	GLN	0	0.059	0.032	27.823	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.052	-0.029	29.891	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.014	-0.012	29.571	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.844	-0.925	30.562	0.223	0.223	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.041	-0.005	33.777	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	34	GLN	0	0.012	-0.003	33.969	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.004	0.027	33.752	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.025	-0.023	37.366	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.916	-0.951	39.722	0.153	0.153	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.002	-0.016	39.651	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	39	GLN	0	0.021	0.011	39.896	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.967	0.980	43.466	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.014	0.006	45.443	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.029	0.013	43.912	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.903	-0.928	47.584	0.086	0.086	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.867	-0.917	49.466	0.079	0.079	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.003	-0.004	49.066	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.100	-0.063	51.677	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.746	0.850	51.780	-0.087	-0.087	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.022	0.007	55.642	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.021	0.015	57.434	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.855	-0.939	58.416	0.060	0.060	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.963	-0.981	59.234	0.057	0.057	0.000	0.000	0.000	0.000
48	A	52	ALA	0	-0.056	-0.014	58.109	0.001	0.001	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.820	-0.875	58.742	0.071	0.071	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.004	0.004	52.887	0.003	0.003	0.000	0.000	0.000	0.000
51	A	55	TYR	0	-0.043	-0.051	52.808	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.805	0.898	47.449	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.021	-0.023	45.118	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.027	0.005	44.977	0.000	0.000	0.000	0.000	0.000	0.000
55	A	59	GLY	0	-0.017	0.004	43.727	0.000	0.000	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.050	-0.036	44.506	0.003	0.003	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.001	0.005	47.431	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.005	0.003	48.748	0.004	0.004	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.007	-0.004	49.059	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.854	0.906	52.417	-0.068	-0.068	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.042	-0.018	51.068	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.031	0.030	54.274	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.860	0.916	53.433	-0.061	-0.061	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.872	-0.928	52.433	0.067	0.067	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.822	-0.916	50.470	0.082	0.082	0.000	0.000	0.000	0.000
66	A	70	LEU	0	0.004	-0.001	47.354	0.004	0.004	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.038	-0.048	47.640	0.005	0.005	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.901	-0.941	46.400	0.075	0.075	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.838	-0.896	44.574	0.101	0.101	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.056	-0.042	42.982	0.009	0.009	0.000	0.000	0.000	0.000
71	A	75	GLN	0	-0.002	-0.014	42.361	0.007	0.007	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.906	-0.951	40.800	0.097	0.097	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.773	0.888	38.670	-0.137	-0.137	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.005	-0.005	37.533	0.011	0.011	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.839	-0.904	36.957	0.095	0.095	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.063	-0.042	33.972	0.006	0.006	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.039	-0.021	32.999	0.014	0.014	0.000	0.000	0.000	0.000
78	A	82	GLN	0	0.063	0.029	32.290	0.008	0.008	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.022	0.000	30.118	0.005	0.005	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.876	0.944	24.863	-0.270	-0.270	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.834	-0.934	27.570	0.195	0.195	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.974	0.991	27.382	-0.100	-0.100	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.094	-0.082	24.023	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	88	ILE	0	-0.010	-0.001	23.234	0.024	0.024	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.798	-0.884	22.617	0.255	0.255	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.851	0.938	21.466	-0.151	-0.151	0.000	0.000	0.000	0.000
87	A	91	GLN	0	-0.004	0.003	18.302	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.803	-0.883	17.829	0.443	0.443	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.776	-0.897	18.167	0.326	0.326	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.843	0.931	14.956	-0.271	-0.271	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.009	-0.005	13.610	0.053	0.053	0.000	0.000	0.000	0.000
92	A	96	MET	0	0.042	0.015	13.730	0.165	0.165	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.783	0.906	13.901	-0.236	-0.236	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.856	0.900	8.754	-0.177	-0.177	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.003	0.005	9.456	0.396	0.396	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.017	-0.015	10.933	0.133	0.133	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.790	-0.880	8.606	0.128	0.128	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.011	0.022	3.111	-1.007	0.196	0.118	-0.505	-0.817	0.005
99	A	103	GLN	0	-0.023	-0.017	7.523	0.083	0.083	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.014	0.014	10.293	-0.129	-0.129	0.000	0.000	0.000	0.000
101	A	105	ASN	0	-0.007	-0.023	5.882	-0.823	-0.823	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.018	-0.010	6.664	-0.348	-0.348	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.004	-0.007	8.282	-0.539	-0.539	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.936	-0.974	9.803	-0.645	-0.645	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.036	-0.007	6.157	-0.252	-0.252	0.000	0.000	0.000	0.000
106	A	110	MET	0	-0.076	-0.034	8.183	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.860	0.953	11.449	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)