FMO DATABASE

FMODB ID: LJ5R9

Calculation Name: 2A7W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A7W

Chain ID: A

ChEMBL ID:

UniProt ID: Q7P0E6

Base Structure: X-ray

Registration Date: 2023-06-21

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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-615841.828029
FMO2-HF: Nuclear repulsion	579522.533126
FMO2-HF: Total energy	-36319.294903
FMO2-MP2: Total energy	-36425.380794

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-42.556	-32.488	11.862	-9.712	-12.218	0.104

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.769 / q_NPA : -0.895

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	6	LEU	0	0.034	-0.004	2.035	-29.693	-24.219	5.394	-5.277	-5.592	0.066
4	A	7	LYS	1	0.867	0.931	2.180	-82.346	-78.931	6.341	-3.885	-5.871	0.043
5	A	8	ASN	0	0.044	0.032	2.915	-5.825	-4.876	0.129	-0.542	-0.537	-0.005
6	A	9	ILE	0	0.021	0.022	5.348	-6.111	-6.028	-0.001	-0.004	-0.077	0.000
7	A	10	ALA	0	0.034	0.010	7.304	-4.697	-4.697	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.800	-0.894	6.602	31.833	31.833	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.103	-0.064	9.280	-3.978	-3.978	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.069	-0.038	11.283	-2.794	-2.794	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.818	-0.919	11.709	24.308	24.308	0.000	0.000	0.000	0.000
12	A	15	ALA	0	-0.039	-0.002	13.306	-1.642	-1.642	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.829	0.912	15.028	-20.264	-20.264	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.935	0.983	17.050	-16.668	-16.668	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.967	-0.982	18.534	13.303	13.303	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.019	0.010	20.372	-0.475	-0.475	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.006	-0.014	22.315	-0.423	-0.423	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.047	0.015	24.200	0.450	0.450	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.018	-0.025	25.795	0.206	0.206	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.070	-0.006	21.804	0.276	0.276	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.019	-0.011	19.291	0.625	0.625	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.003	0.000	18.444	-0.934	-0.934	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.060	0.025	15.615	-0.446	-0.446	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.021	0.021	18.874	-0.088	-0.088	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.034	-0.015	21.361	-0.638	-0.638	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.031	-0.015	19.069	-0.584	-0.584	0.000	0.000	0.000	0.000
27	A	30	PHE	0	0.025	0.011	16.210	-0.431	-0.431	0.000	0.000	0.000	0.000
28	A	31	HIS	0	-0.029	-0.004	22.314	-0.234	-0.234	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.843	0.918	25.425	-12.853	-12.853	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.036	0.027	25.054	-0.501	-0.501	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.837	-0.926	23.328	13.913	13.913	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.889	-0.943	23.907	11.700	11.700	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.046	-0.034	25.100	0.097	0.097	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.006	0.002	19.041	0.292	0.292	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.019	0.008	21.054	0.506	0.506	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.890	0.950	22.919	-11.179	-11.179	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.846	0.920	19.814	-13.863	-13.863	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.016	0.022	17.721	0.245	0.245	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.016	-0.015	20.070	0.074	0.074	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.868	-0.915	23.024	12.596	12.596	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.804	-0.914	18.089	15.062	15.062	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.042	-0.010	20.452	0.200	0.200	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.034	-0.023	21.293	-0.268	-0.268	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.844	-0.931	22.118	11.851	11.851	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.032	-0.015	19.124	0.196	0.196	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.067	-0.038	21.563	-0.282	-0.282	0.000	0.000	0.000	0.000
47	A	50	MET	0	-0.051	-0.017	24.768	-0.567	-0.567	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.086	0.051	22.541	-0.302	-0.302	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.074	-0.034	23.062	-0.333	-0.333	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.907	0.943	24.602	-10.897	-10.897	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.861	-0.930	27.816	10.130	10.130	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.734	0.872	26.281	-10.563	-10.563	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.769	-0.872	24.643	12.639	12.639	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.922	0.927	21.604	-12.189	-12.189	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.021	-0.006	20.205	0.825	0.825	0.000	0.000	0.000	0.000
56	A	59	HIS	0	-0.060	-0.009	19.751	0.625	0.625	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.007	0.001	18.964	0.561	0.561	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.031	-0.011	14.289	0.810	0.810	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.897	0.955	15.219	-15.076	-15.076	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.714	-0.872	16.415	16.016	16.016	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.011	-0.005	13.349	0.662	0.662	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.036	-0.014	12.012	1.511	1.511	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.829	-0.924	12.624	19.875	19.875	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.004	0.008	15.325	0.202	0.202	0.000	0.000	0.000	0.000
65	A	68	TRP	0	-0.022	-0.012	7.544	1.466	1.466	0.000	0.000	0.000	0.000
66	A	69	PHE	0	-0.022	-0.011	10.964	1.161	1.161	0.000	0.000	0.000	0.000
67	A	70	HIS	0	0.060	0.018	12.178	-0.536	-0.536	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.032	-0.011	12.976	-1.114	-1.114	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.030	-0.018	7.871	1.888	1.888	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.029	0.004	11.976	-0.454	-0.454	0.000	0.000	0.000	0.000
71	A	74	LEU	0	0.013	0.004	15.038	-0.882	-0.882	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.015	-0.012	11.446	-0.634	-0.634	0.000	0.000	0.000	0.000
73	A	76	THR	0	0.017	0.003	13.184	-0.308	-0.308	0.000	0.000	0.000	0.000
74	A	77	TYR	0	-0.058	-0.036	14.989	-1.151	-1.151	0.000	0.000	0.000	0.000
75	A	78	HIS	0	-0.082	-0.043	17.776	-0.921	-0.921	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.035	-0.006	17.060	-0.280	-0.280	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.053	-0.008	14.121	0.064	0.064	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.758	0.819	6.589	-34.323	-34.323	0.000	0.000	0.000	0.000
79	A	82	PRO	0	0.035	0.006	6.106	0.040	0.040	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.737	-0.839	5.030	46.150	46.297	-0.001	-0.004	-0.141	0.000
81	A	84	ASP	-1	-0.831	-0.903	7.188	23.874	23.874	0.000	0.000	0.000	0.000
82	A	85	VAL	0	0.015	-0.002	10.059	-1.756	-1.756	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.022	-0.005	5.337	-1.164	-1.164	0.000	0.000	0.000	0.000
84	A	87	MET	0	-0.031	-0.029	8.620	-2.372	-2.372	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.834	-0.896	10.765	16.387	16.387	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.047	-0.035	10.436	-1.710	-1.710	0.000	0.000	0.000	0.000
87	A	90	HIS	0	-0.075	-0.032	11.124	-0.921	-0.921	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.907	0.954	13.095	-17.852	-17.852	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.775	0.890	16.026	-19.557	-19.557	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.924	-0.962	16.184	17.084	17.084	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.022	-0.004	16.020	0.820	0.820	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)