FMO DATABASE

FMODB ID: K3823

Calculation Name: 2AAJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AAJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9EV83

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	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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1022879.742633
FMO2-HF: Nuclear repulsion	973520.461583
FMO2-HF: Total energy	-49359.28105
FMO2-MP2: Total energy	-49503.133229

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:1:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-15.844	-5.293	4.535	-6.314	-8.771	-0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.026

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	3	LEU	0	-0.042	-0.012	3.155	-0.679	1.995	0.139	-1.354	-1.459	0.006
4	A	4	LYS	1	0.955	0.976	5.748	0.747	0.747	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.014	0.000	8.758	0.167	0.167	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.816	-0.892	11.946	-0.355	-0.355	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.031	-0.016	15.319	0.031	0.031	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.041	0.022	18.103	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.031	-0.031	21.955	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.005	-0.008	24.046	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.829	0.923	19.672	0.263	0.263	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.017	0.012	23.402	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.796	-0.928	21.034	-0.364	-0.364	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.047	-0.022	20.054	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.023	0.009	20.121	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.019	0.018	16.392	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.916	0.964	15.855	0.418	0.418	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.027	0.018	15.417	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.025	0.020	13.163	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.055	-0.021	11.105	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.825	-0.914	10.747	-0.770	-0.770	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.026	0.020	12.012	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.005	-0.015	9.158	0.042	0.042	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.067	-0.050	6.272	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.026	0.017	8.081	0.031	0.031	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.005	0.010	10.130	0.091	0.091	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.039	-0.014	3.537	-0.087	0.423	0.366	-0.240	-0.637	-0.003
28	A	28	VAL	0	-0.019	-0.014	6.674	0.283	0.283	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.900	-0.950	7.995	0.184	0.184	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.085	-0.034	8.605	0.103	0.103	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.091	-0.072	3.673	-0.019	0.211	0.005	-0.043	-0.193	0.000
32	A	32	GLY	0	-0.010	0.021	7.557	0.262	0.262	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.039	-0.006	4.498	0.202	0.310	-0.001	-0.006	-0.100	0.000
34	A	34	PRO	0	0.033	-0.002	6.674	-0.220	-0.220	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.053	0.026	7.410	-0.324	-0.324	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.045	-0.022	8.993	-0.172	-0.172	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.871	-0.922	2.945	-5.762	-3.625	0.364	-1.204	-1.298	-0.012
38	A	38	ARG	1	0.795	0.879	4.099	-0.244	-0.132	-0.001	-0.043	-0.068	0.000
39	A	39	TYR	0	-0.006	0.003	3.421	0.949	1.487	0.007	-0.143	-0.401	0.000
40	A	40	GLN	0	0.021	-0.003	5.917	-0.279	-0.279	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.005	0.007	8.608	0.190	0.190	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.020	-0.013	11.582	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.001	0.009	14.389	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.009	-0.014	17.082	0.033	0.033	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.026	0.001	17.551	0.034	0.034	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.918	0.948	22.408	0.147	0.147	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.016	-0.007	25.395	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.057	-0.028	27.038	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.913	-0.968	23.634	-0.165	-0.165	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.028	0.034	18.975	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.008	0.001	22.481	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.023	-0.015	18.459	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.901	-0.944	22.087	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.804	-0.916	22.512	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.078	-0.037	22.515	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.009	0.010	25.066	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.081	-0.042	22.199	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.027	0.008	26.231	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.012	0.003	21.103	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.039	0.001	25.311	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.719	0.845	19.762	0.035	0.035	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.032	-0.039	23.945	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.020	-0.022	23.799	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.019	-0.014	21.943	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.002	0.027	18.700	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.036	-0.023	13.582	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.008	0.006	13.486	0.041	0.041	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.040	-0.023	7.282	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.001	-0.003	8.559	0.159	0.159	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.009	-0.011	2.747	-0.603	-0.289	0.193	-0.113	-0.393	0.000
71	A	71	ILE	0	-0.017	-0.010	4.089	0.098	0.351	-0.001	-0.062	-0.190	0.000
72	A	72	SER	0	-0.004	-0.032	2.473	-1.517	0.355	2.737	-2.230	-2.379	-0.021
73	A	73	ARG	1	0.922	0.972	3.718	-4.489	-4.378	0.009	0.027	-0.146	0.000
74	A	74	PRO	0	0.027	0.025	5.769	0.114	0.114	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.904	0.971	3.021	-5.219	-4.791	0.014	-0.137	-0.305	0.001
76	A	76	SER	0	0.024	0.013	8.732	-0.196	-0.196	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.883	-0.956	11.524	0.409	0.409	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.010	-0.022	13.881	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.026	0.014	9.249	0.067	0.067	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.880	0.951	8.830	-0.999	-0.999	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.013	0.008	10.619	-0.098	-0.098	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.064	-0.016	12.390	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.067	0.026	7.431	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.043	0.019	9.721	-0.084	-0.084	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.955	0.974	12.667	-0.187	-0.187	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.012	-0.003	11.980	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.006	10.065	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.003	-0.015	12.612	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.016	0.015	16.146	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.008	-0.009	14.034	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.012	-0.011	13.532	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.911	-0.939	16.872	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.876	0.933	17.268	0.090	0.090	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.921	-0.970	17.218	-0.212	-0.212	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.126	-0.054	17.668	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.009	0.017	20.302	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.083	-0.042	17.628	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.076	0.034	20.598	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.053	0.007	19.221	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.840	-0.896	19.628	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.811	-0.876	20.215	-0.106	-0.106	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.029	-0.007	14.000	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.023	-0.003	14.866	0.043	0.043	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.012	0.006	9.088	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.004	0.013	10.474	0.062	0.062	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.049	-0.033	5.435	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.002	-0.003	7.128	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.835	-0.928	6.795	1.530	1.530	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.020	0.001	6.129	0.267	0.267	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.031	-0.035	8.741	0.226	0.226	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.818	-0.914	8.990	1.596	1.596	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.037	-0.024	10.448	-0.101	-0.101	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.859	-0.913	8.832	0.544	0.544	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.064	-0.039	2.732	-1.091	0.002	0.703	-0.733	-1.063	-0.006
115	A	115	SER	0	-0.069	-0.041	8.258	0.014	0.014	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.017	-0.013	3.721	-0.343	-0.172	0.001	-0.033	-0.139	0.000
117	A	117	GLY	0	0.025	0.010	8.881	-0.118	-0.118	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.866	0.922	12.580	0.299	0.299	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.048	0.039	14.802	0.035	0.035	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.912	0.966	13.876	0.124	0.124	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.109	0.056	11.914	-0.053	-0.053	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.773	-0.903	9.748	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.028	-0.009	5.314	0.074	0.074	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.006	0.005	11.122	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.089	-0.049	14.562	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.025	0.025	14.332	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.975	-0.983	13.315	0.048	0.048	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.065	-0.030	7.198	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.014	0.012	10.350	0.182	0.182	0.000	0.000	0.000	0.000

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