FMO DATABASE

FMODB ID: 1451Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-742528.602612
FMO2-HF: Nuclear repulsion	698172.782992
FMO2-HF: Total energy	-44355.81962
FMO2-MP2: Total energy	-44483.826552

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.
-15.859	-10.416	5.786	-4.636	-6.59	0.044

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 : 0.066 / q_NPA : 0.038

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	0.127	0.042	3.795	-0.410	2.586	-0.025	-1.578	-1.392	0.009
4	A	8	GLN	0	-0.021	-0.002	6.263	0.760	0.760	0.000	0.000	0.000	0.000
5	A	9	HIS	0	0.011	-0.009	3.342	0.103	0.523	0.016	-0.072	-0.363	0.000
6	A	10	GLN	0	-0.029	-0.011	2.810	-1.821	0.612	0.663	-0.983	-2.114	0.008
7	A	11	LEU	0	0.022	0.003	4.566	-0.584	-0.511	0.000	-0.025	-0.047	0.000
8	A	12	ALA	0	0.012	0.007	7.392	-0.303	-0.303	0.000	0.000	0.000	0.000
9	A	13	GLN	0	-0.018	-0.013	1.949	-7.868	-9.221	5.079	-1.625	-2.101	0.024
10	A	14	PHE	0	-0.013	0.003	7.294	-0.955	-0.955	0.000	0.000	0.000	0.000
11	A	15	GLN	0	0.039	0.007	9.153	-0.419	-0.419	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.011	0.014	9.479	0.136	0.136	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.013	-0.019	8.566	-0.349	-0.349	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.010	0.000	12.199	-0.218	-0.218	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.025	0.002	14.683	-0.153	-0.153	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.026	-0.026	12.658	0.059	0.059	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.018	-0.001	16.206	-0.112	-0.112	0.000	0.000	0.000	0.000
18	A	22	GLN	0	-0.001	0.007	18.005	-0.116	-0.116	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.014	0.007	20.018	-0.062	-0.062	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.047	-0.032	18.403	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	25	SER	0	0.050	0.025	22.189	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	26	VAL	0	-0.001	0.013	24.237	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.036	-0.018	23.557	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.822	0.899	25.803	-0.296	-0.296	0.000	0.000	0.000	0.000
25	A	29	GLN	0	0.044	0.037	27.938	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.027	-0.020	30.013	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.014	-0.004	29.855	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.834	-0.913	30.889	0.209	0.209	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.053	-0.011	34.075	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	34	GLN	0	0.002	-0.022	34.253	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.002	0.022	33.967	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.030	-0.028	37.479	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.935	-0.965	39.862	0.152	0.152	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.008	-0.020	40.030	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	39	GLN	0	0.031	0.012	40.599	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.946	0.977	43.779	-0.122	-0.122	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.021	0.001	45.787	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.028	0.011	44.199	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.896	-0.940	47.958	0.084	0.084	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.917	-0.945	49.891	0.076	0.076	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.018	0.002	49.538	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.108	-0.061	52.004	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.781	0.883	52.183	-0.084	-0.084	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.022	0.009	56.201	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.049	0.028	58.124	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.847	-0.934	58.980	0.063	0.063	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.973	-0.971	59.674	0.059	0.059	0.000	0.000	0.000	0.000
48	A	52	ALA	0	-0.061	-0.024	58.155	0.001	0.001	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.836	-0.881	59.078	0.072	0.072	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.009	-0.016	52.828	0.002	0.002	0.000	0.000	0.000	0.000
51	A	55	TYR	0	-0.055	-0.061	53.297	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.810	0.905	47.780	-0.098	-0.098	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.015	-0.019	45.579	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.029	0.006	45.063	0.003	0.003	0.000	0.000	0.000	0.000
55	A	59	GLY	0	-0.022	-0.007	43.703	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.025	-0.019	44.640	0.004	0.004	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.014	0.001	47.588	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.007	0.004	49.019	0.004	0.004	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.012	-0.014	49.591	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.864	0.931	52.779	-0.070	-0.070	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.033	-0.010	51.360	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.028	0.028	54.668	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.887	0.918	54.081	-0.064	-0.064	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.879	-0.930	53.043	0.071	0.071	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.845	-0.931	50.767	0.089	0.089	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.002	-0.009	48.090	0.004	0.004	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.037	-0.044	48.234	0.005	0.005	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.906	-0.944	47.033	0.084	0.084	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.830	-0.884	45.189	0.108	0.108	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.061	-0.048	43.612	0.008	0.008	0.000	0.000	0.000	0.000
71	A	75	GLN	0	-0.016	-0.016	42.885	0.006	0.006	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.886	-0.937	41.285	0.108	0.108	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.801	0.905	38.928	-0.140	-0.140	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.004	-0.014	38.078	0.011	0.011	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.850	-0.908	37.499	0.105	0.105	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.068	-0.031	34.186	0.008	0.008	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.044	-0.029	33.464	0.015	0.015	0.000	0.000	0.000	0.000
78	A	82	GLN	0	0.075	0.037	32.830	0.009	0.009	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.024	0.003	30.249	0.007	0.007	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.878	0.931	24.892	-0.288	-0.288	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.848	-0.946	28.080	0.203	0.203	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.992	1.001	27.916	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.121	-0.081	24.221	0.006	0.006	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.006	-0.001	23.619	0.026	0.026	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.786	-0.873	23.000	0.250	0.250	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.892	0.963	21.331	-0.195	-0.195	0.000	0.000	0.000	0.000
87	A	91	GLN	0	-0.029	-0.021	18.747	0.015	0.015	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.828	-0.908	18.218	0.432	0.432	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.858	-0.940	18.641	0.314	0.314	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.822	0.904	14.685	-0.353	-0.353	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.011	-0.005	13.909	0.061	0.061	0.000	0.000	0.000	0.000
92	A	96	MET	0	0.057	0.032	13.937	0.154	0.154	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.887	0.963	14.051	-0.227	-0.227	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.998	0.991	8.857	-0.605	-0.605	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.034	-0.005	9.902	0.302	0.302	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.038	-0.024	11.244	0.041	0.041	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.898	-0.953	8.797	0.195	0.195	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.035	-0.015	3.241	-1.298	-0.424	0.053	-0.353	-0.573	0.003
99	A	103	GLN	0	-0.029	-0.020	7.797	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.033	0.017	10.591	-0.156	-0.156	0.000	0.000	0.000	0.000
101	A	105	ASN	0	-0.001	0.000	5.784	-0.781	-0.781	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.013	-0.001	6.600	-0.464	-0.464	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.042	-0.034	8.216	-0.410	-0.410	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.960	-0.981	9.958	-0.788	-0.788	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.028	0.006	6.441	-0.288	-0.288	0.000	0.000	0.000	0.000
106	A	110	MET	0	-0.086	-0.046	8.453	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.936	0.995	11.483	0.362	0.362	0.000	0.000	0.000	0.000

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