FMO DATABASE

FMODB ID: G5NQ1

Calculation Name: 5D1I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D1I

Chain ID: A

ChEMBL ID:

UniProt ID: Q57AQ0

Base Structure: X-ray

Registration Date: 2023-09-20

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-910561.872154
FMO2-HF: Nuclear repulsion	866182.817114
FMO2-HF: Total energy	-44379.05504
FMO2-MP2: Total energy	-44510.315748

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-3.317	1.812	1.388	-2.452	-4.065	-0.005

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.027

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

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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	4	ASP	-1	-0.799	-0.905	3.511	-2.829	-0.863	0.001	-0.923	-1.043	0.003
4	A	5	ASP	-1	-0.824	-0.895	2.411	-2.921	-1.263	0.722	-0.724	-1.657	-0.003
5	A	6	ASP	-1	-0.806	-0.875	4.092	-3.712	-3.137	0.000	-0.173	-0.403	0.000
6	A	7	ILE	0	-0.049	-0.019	5.807	1.045	1.045	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.840	0.913	6.515	2.006	2.006	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.026	-0.011	5.984	0.413	0.413	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.004	-0.002	9.416	0.323	0.323	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.026	0.004	11.543	0.177	0.177	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.104	-0.053	12.702	0.123	0.123	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.035	-0.004	13.774	0.081	0.081	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.061	0.032	16.370	0.009	0.009	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.062	-0.038	19.644	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.060	-0.052	14.306	0.012	0.012	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.940	-0.949	17.874	-0.352	-0.352	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.025	-0.014	19.529	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.017	-0.003	16.608	0.018	0.018	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.058	0.028	17.936	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.029	-0.011	13.761	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.970	-0.970	13.400	-0.477	-0.477	0.000	0.000	0.000	0.000
22	A	23	GLN	0	0.051	0.019	15.051	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.026	0.014	12.240	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.851	0.913	7.505	0.930	0.930	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.023	-0.017	11.371	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.036	-0.016	13.006	0.029	0.029	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.008	-0.003	7.693	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.047	-0.035	9.375	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.039	-0.006	10.979	0.139	0.139	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.031	-0.009	9.493	0.098	0.098	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.842	-0.909	11.373	-0.158	-0.158	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.762	0.849	2.355	0.880	1.779	0.666	-0.630	-0.934	-0.005
33	A	34	LEU	0	-0.039	-0.017	9.172	0.169	0.169	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.040	0.023	10.280	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.078	-0.052	12.390	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.903	0.944	15.557	-0.253	-0.253	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.012	0.012	18.020	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.018	0.011	20.306	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.887	0.954	16.828	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.825	-0.903	20.714	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.080	-0.035	16.467	0.006	0.006	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.066	-0.043	19.471	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.906	0.941	23.253	0.044	0.044	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.721	-0.848	26.881	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.016	-0.005	28.955	0.007	0.007	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.004	0.009	24.487	0.004	0.004	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.022	0.003	27.980	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.010	0.004	23.874	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.803	-0.886	21.626	-0.193	-0.193	0.000	0.000	0.000	0.000
50	A	51	CYS	0	-0.087	-0.004	18.170	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.022	0.035	17.269	0.034	0.034	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.038	0.002	14.211	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.033	0.014	11.068	0.054	0.054	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.023	0.012	10.632	-0.087	-0.087	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.013	0.014	4.778	-0.148	-0.117	-0.001	-0.002	-0.028	0.000
56	A	57	THR	0	-0.008	-0.015	7.242	0.118	0.118	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.059	0.034	9.967	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.090	-0.063	13.728	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.006	0.007	15.390	0.021	0.021	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.023	0.006	18.857	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.052	-0.023	20.709	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.029	-0.025	24.132	0.009	0.009	0.000	0.000	0.000	0.000
63	A	64	HIS	1	0.860	0.898	27.755	0.071	0.071	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.823	-0.904	30.916	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.001	-0.002	33.123	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.939	-0.973	36.578	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.964	-0.975	38.900	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.033	-0.012	35.359	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.843	0.909	26.600	0.009	0.009	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.023	0.018	31.795	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.015	-0.019	27.018	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.066	-0.014	27.080	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.953	0.964	22.464	0.152	0.152	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.061	0.050	20.928	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.050	-0.033	18.098	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.082	0.025	15.150	0.038	0.038	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.036	-0.026	10.102	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.022	0.021	11.216	0.018	0.018	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.030	0.001	12.398	0.008	0.008	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.020	0.011	14.634	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.048	-0.020	16.495	0.061	0.061	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.049	0.000	18.659	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.840	-0.919	19.475	-0.360	-0.360	0.000	0.000	0.000	0.000
84	A	85	MET	0	0.052	0.015	20.505	0.007	0.007	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.012	0.021	22.248	0.013	0.013	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.065	-0.024	17.738	0.013	0.013	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.010	-0.008	22.318	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.002	0.007	25.759	0.018	0.018	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.006	0.003	27.416	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.016	-0.018	26.662	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.024	-0.017	28.058	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.793	0.883	20.987	0.172	0.172	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.024	0.006	26.398	0.012	0.012	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.025	-0.010	24.514	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.035	0.026	25.856	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.013	-0.010	20.607	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.006	-0.001	21.619	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.000	0.012	17.448	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.815	-0.895	19.076	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.045	-0.028	16.134	0.021	0.021	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.834	-0.904	13.983	0.305	0.305	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.019	-0.029	12.793	0.012	0.012	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.872	-0.920	6.428	0.585	0.585	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.016	-0.011	10.080	-0.120	-0.120	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.062	0.034	7.091	0.061	0.061	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.783	0.857	9.774	0.324	0.324	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.055	0.031	11.851	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.036	0.007	15.107	0.059	0.059	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.905	0.919	18.674	0.167	0.167	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.087	-0.043	21.012	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.008	-0.001	15.416	0.019	0.019	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.072	0.021	18.612	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.794	0.855	19.413	0.203	0.203	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.956	0.975	20.173	0.261	0.261	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.035	0.009	16.211	0.008	0.008	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.024	-0.003	20.465	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.839	-0.864	23.778	-0.183	-0.183	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)