FMO DATABASE

FMODB ID: 39M2L

Calculation Name: 1F93-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F93

Chain ID: D

ChEMBL ID:

UniProt ID: P22361

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-778524.862612
FMO2-HF: Nuclear repulsion	737912.652394
FMO2-HF: Total energy	-40612.210218
FMO2-MP2: Total energy	-40731.511784

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(D:5:ALA)

Summations of interaction energy for fragment #1(D:5:ALA)

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.
-6.465	-0.929	1.934	-3.205	-4.265	0.001

Interaction energy analysis for fragmet #1(D:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.081 / q_NPA : 0.037

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	D	7	ARG	1	0.935	0.949	3.373	-0.888	3.158	0.003	-2.340	-1.709	0.010
4	D	8	LEU	0	-0.014	-0.005	5.237	0.291	0.314	-0.001	-0.006	-0.016	0.000
5	D	9	SER	0	-0.018	0.002	8.409	0.404	0.404	0.000	0.000	0.000	0.000
6	D	10	ALA	0	-0.018	-0.034	10.454	0.077	0.077	0.000	0.000	0.000	0.000
7	D	11	GLU	-1	-0.889	-0.942	13.819	-0.439	-0.439	0.000	0.000	0.000	0.000
8	D	12	GLU	-1	-0.802	-0.915	9.247	-1.741	-1.741	0.000	0.000	0.000	0.000
9	D	13	ARG	1	0.920	0.977	12.780	0.558	0.558	0.000	0.000	0.000	0.000
10	D	14	ASP	-1	-0.986	-1.009	14.005	-0.302	-0.302	0.000	0.000	0.000	0.000
11	D	15	GLN	0	-0.024	-0.002	16.367	0.077	0.077	0.000	0.000	0.000	0.000
12	D	16	LEU	0	-0.058	-0.024	12.351	0.031	0.031	0.000	0.000	0.000	0.000
13	D	17	LEU	0	-0.042	-0.001	15.733	0.046	0.046	0.000	0.000	0.000	0.000
14	D	18	PRO	0	0.004	0.003	17.107	0.049	0.049	0.000	0.000	0.000	0.000
15	D	19	ASN	0	0.021	0.000	19.947	0.055	0.055	0.000	0.000	0.000	0.000
16	D	20	LEU	0	0.012	0.013	16.221	0.029	0.029	0.000	0.000	0.000	0.000
17	D	21	ARG	1	0.963	0.952	17.839	0.336	0.336	0.000	0.000	0.000	0.000
18	D	22	ALA	0	-0.078	-0.015	21.710	0.024	0.024	0.000	0.000	0.000	0.000
19	D	23	VAL	0	-0.071	-0.027	24.104	0.020	0.020	0.000	0.000	0.000	0.000
20	D	24	GLY	0	0.007	-0.015	23.892	0.018	0.018	0.000	0.000	0.000	0.000
21	D	25	TRP	0	-0.070	-0.033	18.158	0.003	0.003	0.000	0.000	0.000	0.000
22	D	26	ASN	0	-0.014	-0.013	20.560	-0.005	-0.005	0.000	0.000	0.000	0.000
23	D	27	GLU	-1	-0.856	-0.936	14.503	-0.422	-0.422	0.000	0.000	0.000	0.000
24	D	28	LEU	0	-0.034	-0.012	16.983	0.033	0.033	0.000	0.000	0.000	0.000
25	D	29	GLU	-1	-0.888	-0.949	18.084	-0.144	-0.144	0.000	0.000	0.000	0.000
26	D	30	GLY	0	-0.075	-0.037	17.736	0.016	0.016	0.000	0.000	0.000	0.000
27	D	31	ARG	1	0.895	0.938	12.268	0.180	0.180	0.000	0.000	0.000	0.000
28	D	32	ASP	-1	-0.820	-0.879	9.612	-0.719	-0.719	0.000	0.000	0.000	0.000
29	D	33	ALA	0	-0.008	0.015	11.385	-0.041	-0.041	0.000	0.000	0.000	0.000
30	D	34	ILE	0	0.001	0.043	13.767	0.044	0.044	0.000	0.000	0.000	0.000
31	D	35	PHE	0	0.004	-0.025	16.324	0.027	0.027	0.000	0.000	0.000	0.000
32	D	36	LYS	1	0.847	0.925	19.554	0.172	0.172	0.000	0.000	0.000	0.000
33	D	37	GLN	0	-0.043	-0.007	22.715	0.018	0.018	0.000	0.000	0.000	0.000
34	D	38	PHE	0	0.021	0.014	22.420	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	39	HIS	0	-0.009	-0.020	27.636	0.014	0.014	0.000	0.000	0.000	0.000
36	D	40	PHE	0	0.018	0.015	27.613	-0.001	-0.001	0.000	0.000	0.000	0.000
37	D	41	LYS	1	0.975	0.988	33.357	0.055	0.055	0.000	0.000	0.000	0.000
38	D	42	ASP	-1	-0.852	-0.930	35.889	-0.042	-0.042	0.000	0.000	0.000	0.000
39	D	43	PHE	0	0.040	0.022	31.989	-0.005	-0.005	0.000	0.000	0.000	0.000
40	D	44	ASN	0	0.012	0.012	33.363	0.000	0.000	0.000	0.000	0.000	0.000
41	D	45	ARG	1	0.877	0.939	33.604	0.049	0.049	0.000	0.000	0.000	0.000
42	D	46	ALA	0	0.041	0.032	30.437	-0.005	-0.005	0.000	0.000	0.000	0.000
43	D	47	PHE	0	0.057	0.017	28.971	-0.006	-0.006	0.000	0.000	0.000	0.000
44	D	48	GLY	0	-0.020	0.021	29.391	0.001	0.001	0.000	0.000	0.000	0.000
45	D	49	PHE	0	0.011	-0.013	23.862	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	50	MET	0	-0.009	-0.003	24.707	-0.007	-0.007	0.000	0.000	0.000	0.000
47	D	51	THR	0	-0.013	-0.021	24.499	0.001	0.001	0.000	0.000	0.000	0.000
48	D	52	ARG	1	0.919	0.954	25.255	0.085	0.085	0.000	0.000	0.000	0.000
49	D	53	VAL	0	0.015	0.005	20.167	-0.006	-0.006	0.000	0.000	0.000	0.000
50	D	54	ALA	0	0.005	0.004	20.519	-0.009	-0.009	0.000	0.000	0.000	0.000
51	D	55	LEU	0	0.002	0.003	20.917	0.004	0.004	0.000	0.000	0.000	0.000
52	D	56	GLN	0	-0.007	0.000	17.764	0.035	0.035	0.000	0.000	0.000	0.000
53	D	57	ALA	0	0.016	-0.007	16.689	-0.018	-0.018	0.000	0.000	0.000	0.000
54	D	58	GLU	-1	-0.950	-0.966	16.340	0.007	0.007	0.000	0.000	0.000	0.000
55	D	59	LYS	1	0.868	0.935	17.300	0.113	0.113	0.000	0.000	0.000	0.000
56	D	60	LEU	0	-0.080	-0.036	13.313	-0.016	-0.016	0.000	0.000	0.000	0.000
57	D	61	ASP	-1	-0.950	-0.958	12.488	0.166	0.166	0.000	0.000	0.000	0.000
58	D	62	HIS	0	-0.040	-0.012	9.577	0.060	0.060	0.000	0.000	0.000	0.000
59	D	63	HIS	0	0.003	-0.017	12.677	-0.028	-0.028	0.000	0.000	0.000	0.000
60	D	64	PRO	0	-0.028	-0.008	14.318	-0.021	-0.021	0.000	0.000	0.000	0.000
61	D	65	GLU	-1	-0.928	-0.941	14.702	-0.059	-0.059	0.000	0.000	0.000	0.000
62	D	66	TRP	0	-0.035	-0.037	18.064	-0.024	-0.024	0.000	0.000	0.000	0.000
63	D	67	PHE	0	-0.004	0.003	21.588	0.017	0.017	0.000	0.000	0.000	0.000
64	D	68	ASN	0	-0.020	-0.032	25.082	-0.002	-0.002	0.000	0.000	0.000	0.000
65	D	69	VAL	0	0.026	0.026	28.229	0.008	0.008	0.000	0.000	0.000	0.000
66	D	70	TYR	0	-0.013	-0.014	31.823	-0.004	-0.004	0.000	0.000	0.000	0.000
67	D	71	ASN	0	0.037	-0.002	32.963	0.002	0.002	0.000	0.000	0.000	0.000
68	D	72	LYS	1	0.871	0.944	30.143	0.046	0.046	0.000	0.000	0.000	0.000
69	D	73	VAL	0	0.026	0.005	24.442	0.009	0.009	0.000	0.000	0.000	0.000
70	D	74	HIS	0	0.007	0.006	24.489	-0.017	-0.017	0.000	0.000	0.000	0.000
71	D	75	ILE	0	-0.001	0.000	18.477	0.014	0.014	0.000	0.000	0.000	0.000
72	D	76	THR	0	0.048	0.021	15.946	-0.016	-0.016	0.000	0.000	0.000	0.000
73	D	77	LEU	0	-0.066	-0.007	13.393	0.036	0.036	0.000	0.000	0.000	0.000
74	D	78	SER	0	0.037	-0.028	10.491	-0.026	-0.026	0.000	0.000	0.000	0.000
75	D	79	THR	0	-0.020	-0.008	5.076	0.000	0.000	0.000	0.000	0.000	0.000
76	D	80	HIS	0	0.040	0.015	7.263	-0.026	-0.026	0.000	0.000	0.000	0.000
77	D	81	GLU	-1	-0.933	-0.964	3.797	0.347	1.064	0.005	-0.261	-0.461	-0.001
78	D	82	CYS	0	-0.038	0.000	2.937	-1.307	-0.681	1.926	-0.588	-1.964	-0.008
79	D	83	ALA	0	-0.085	-0.030	3.874	-0.072	-0.060	0.003	-0.001	-0.014	0.000
80	D	84	GLY	0	0.077	-0.003	7.578	-0.003	-0.003	0.000	0.000	0.000	0.000
81	D	85	LEU	0	-0.068	-0.008	8.066	-0.050	-0.050	0.000	0.000	0.000	0.000
82	D	86	SER	0	0.066	0.008	4.236	-0.499	-0.467	-0.001	-0.005	-0.026	0.000
83	D	87	GLU	-1	-0.886	-0.932	4.851	-3.395	-3.315	-0.001	-0.004	-0.075	0.000
84	D	88	ARG	1	0.932	0.947	7.481	0.442	0.442	0.000	0.000	0.000	0.000
85	D	89	ASP	-1	-0.819	-0.919	9.479	-0.392	-0.392	0.000	0.000	0.000	0.000
86	D	90	ILE	0	0.092	0.042	10.799	0.116	0.116	0.000	0.000	0.000	0.000
87	D	91	ASN	0	-0.061	-0.030	11.566	0.005	0.005	0.000	0.000	0.000	0.000
88	D	92	LEU	0	0.028	0.000	13.739	0.070	0.070	0.000	0.000	0.000	0.000
89	D	93	ALA	0	0.033	0.019	15.314	0.057	0.057	0.000	0.000	0.000	0.000
90	D	94	SER	0	-0.001	-0.004	17.101	0.046	0.046	0.000	0.000	0.000	0.000
91	D	95	PHE	0	-0.017	-0.006	18.551	0.039	0.039	0.000	0.000	0.000	0.000
92	D	96	ILE	0	-0.008	-0.007	18.557	0.034	0.034	0.000	0.000	0.000	0.000
93	D	97	GLU	-1	-0.781	-0.875	21.501	-0.170	-0.170	0.000	0.000	0.000	0.000
94	D	98	GLN	0	-0.028	-0.009	23.156	0.007	0.007	0.000	0.000	0.000	0.000
95	D	99	VAL	0	-0.043	-0.017	24.230	0.020	0.020	0.000	0.000	0.000	0.000
96	D	100	ALA	0	-0.021	-0.014	25.591	0.014	0.014	0.000	0.000	0.000	0.000
97	D	101	VAL	0	0.001	0.006	27.321	0.013	0.013	0.000	0.000	0.000	0.000
98	D	102	SER	0	-0.065	-0.006	29.417	0.009	0.009	0.000	0.000	0.000	0.000
99	D	103	MET	0	-0.050	-0.036	29.560	0.008	0.008	0.000	0.000	0.000	0.000
100	D	104	THR	0	-0.062	-0.015	32.667	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:5:ALA)