FMO DATABASE

FMODB ID: 2K66R

Calculation Name: 2AAJ-A-Xray307

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	130
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1024897.529542
FMO2-HF: Nuclear repulsion	975518.537739
FMO2-HF: Total energy	-49378.991803
FMO2-MP2: Total energy	-49522.944629

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.
-162.815	-150.084	3.841	-7.555	-9.016	-0.07

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 : 1 / q_Mulliken : 0.828 / q_NPA : 0.910

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	-0.025	0.002	3.148	4.550	6.242	0.140	-0.720	-1.112	-0.002
4	A	4	LYS	1	0.963	0.981	5.739	31.198	31.198	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.018	0.002	8.758	0.570	0.570	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.814	-0.890	11.938	-18.793	-18.793	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.031	-0.016	15.312	0.186	0.186	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.044	0.024	18.096	0.257	0.257	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.033	-0.032	21.948	-0.193	-0.193	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.010	-0.005	24.038	0.354	0.354	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.824	0.919	19.670	15.386	15.386	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.020	0.014	23.400	-0.108	-0.108	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.795	-0.928	21.035	-14.979	-14.979	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.046	-0.021	20.056	-0.770	-0.770	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.026	0.011	20.121	-0.611	-0.611	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.019	0.017	16.394	-0.753	-0.753	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.917	0.964	15.854	16.331	16.331	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.028	0.020	15.416	-0.897	-0.897	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.026	0.020	13.159	-0.717	-0.717	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.059	-0.022	11.106	-1.489	-1.489	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.822	-0.914	10.746	-23.373	-23.373	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.030	0.022	12.009	-1.143	-1.143	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.005	-0.015	9.152	-0.781	-0.781	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.071	-0.053	6.262	-3.487	-3.487	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.029	0.018	8.076	-1.940	-1.940	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.013	0.015	10.120	-0.392	-0.392	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.049	-0.019	3.530	-5.275	-4.578	0.372	-0.376	-0.693	-0.005
28	A	28	VAL	0	-0.025	-0.017	6.665	-1.418	-1.418	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.892	-0.945	7.991	-21.568	-21.568	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.080	-0.031	8.593	0.970	0.970	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.106	-0.079	3.674	0.418	0.634	0.006	-0.041	-0.181	0.000
32	A	32	GLY	0	-0.001	0.025	7.558	-0.655	-0.655	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.050	-0.013	4.323	-0.353	-0.252	0.000	-0.007	-0.094	0.000
34	A	34	PRO	0	0.043	0.003	6.758	3.297	3.297	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.054	0.028	7.454	-3.599	-3.599	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.030	-0.012	8.958	-2.116	-2.116	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.885	-0.930	3.000	-97.403	-93.916	0.278	-2.074	-1.690	-0.020
38	A	38	ARG	1	0.792	0.878	4.060	19.450	19.578	0.000	-0.065	-0.063	0.000
39	A	39	TYR	0	-0.006	0.001	3.498	8.462	8.937	0.004	-0.114	-0.364	0.000
40	A	40	GLN	0	0.016	-0.005	5.917	-2.143	-2.143	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.013	0.011	8.614	1.938	1.938	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.023	-0.013	11.573	-0.532	-0.532	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.006	0.011	14.380	0.710	0.710	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.011	-0.014	17.073	0.270	0.270	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.024	0.001	17.543	1.117	1.117	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.921	0.948	22.400	11.305	11.305	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.017	-0.005	25.388	-0.194	-0.194	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.056	-0.026	27.031	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.914	-0.968	23.627	-12.251	-12.251	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.025	0.032	18.969	-0.891	-0.891	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.002	0.004	22.476	0.511	0.511	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.027	-0.017	18.455	-0.465	-0.465	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.899	-0.943	22.083	-10.509	-10.509	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.805	-0.916	22.509	-11.690	-11.690	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.076	-0.037	22.487	-0.142	-0.142	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.010	0.011	25.065	0.117	0.117	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.081	-0.041	22.199	0.269	0.269	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.025	0.009	26.231	0.073	0.073	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.014	0.001	21.102	-0.116	-0.116	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.041	-0.001	25.308	0.128	0.128	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.715	0.845	19.759	13.481	13.481	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.027	-0.038	23.940	0.580	0.580	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.019	-0.021	23.793	-0.414	-0.414	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.017	-0.013	21.937	-0.404	-0.404	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.001	0.028	18.695	-0.877	-0.877	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.035	-0.023	13.576	-0.401	-0.401	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.010	0.008	13.480	-0.099	-0.099	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.044	-0.025	7.275	-1.302	-1.302	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.008	0.002	8.555	0.768	0.768	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.017	-0.014	2.746	-4.064	-3.724	0.161	-0.112	-0.390	-0.001
71	A	71	ILE	0	-0.001	-0.001	4.109	3.678	3.892	0.000	-0.060	-0.155	0.000
72	A	72	SER	0	-0.038	-0.053	2.480	-26.652	-23.614	2.239	-2.662	-2.614	-0.029
73	A	73	ARG	1	0.892	0.953	3.722	46.226	46.343	0.009	-0.003	-0.124	0.000
74	A	74	PRO	0	0.036	0.029	5.758	-1.393	-1.393	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.893	0.965	3.034	49.127	49.515	0.016	-0.105	-0.298	0.000
76	A	76	SER	0	0.032	0.017	8.721	1.764	1.764	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.880	-0.954	11.509	-17.235	-17.235	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.005	-0.019	13.865	0.297	0.297	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.025	0.013	9.239	-0.349	-0.349	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.875	0.947	8.810	24.600	24.600	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.017	0.011	10.601	0.186	0.186	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.059	-0.013	12.380	0.646	0.646	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.062	0.021	7.428	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.043	0.019	9.723	0.692	0.692	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.959	0.976	12.667	16.175	16.175	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.014	-0.002	11.969	0.950	0.950	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.007	10.056	0.315	0.315	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.005	-0.015	12.601	0.910	0.910	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.016	0.016	16.136	0.851	0.851	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.011	-0.010	14.026	0.803	0.803	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.013	-0.012	13.525	0.498	0.498	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.909	-0.936	16.864	-12.251	-12.251	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.881	0.935	17.259	16.159	16.159	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.922	-0.971	17.213	-15.979	-15.979	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.132	-0.057	17.663	-0.143	-0.143	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.004	0.019	20.296	0.463	0.463	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.083	-0.043	17.622	0.332	0.332	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.077	0.034	20.589	-0.307	-0.307	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.050	0.006	19.218	-0.603	-0.603	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.836	-0.894	19.625	-12.324	-12.324	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.810	-0.875	20.209	-12.927	-12.927	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.032	-0.008	13.996	-0.760	-0.760	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.016	0.000	14.863	0.302	0.302	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.007	0.004	9.086	-1.285	-1.285	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.003	0.016	10.472	1.251	1.251	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.054	-0.035	5.439	-2.298	-2.298	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.010	0.001	7.131	2.515	2.515	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.838	-0.931	6.799	-32.329	-32.329	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.015	0.003	6.127	-0.389	-0.389	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.028	-0.035	8.741	-0.280	-0.280	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.810	-0.912	8.985	-31.492	-31.492	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.031	-0.019	10.200	-0.433	-0.433	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.854	-0.909	8.829	-24.617	-24.617	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.081	-0.050	2.772	-12.518	-10.864	0.615	-1.173	-1.096	-0.013
115	A	115	SER	0	-0.057	-0.035	8.112	3.386	3.386	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.038	-0.022	3.619	-1.563	-1.379	0.001	-0.043	-0.142	0.000
117	A	117	GLY	0	0.031	0.013	8.876	1.270	1.270	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.874	0.926	12.591	17.778	17.778	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.049	0.041	14.773	0.976	0.976	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.915	0.968	13.821	18.983	18.983	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.109	0.054	11.791	-1.576	-1.576	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.774	-0.903	9.658	-28.215	-28.215	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.037	-0.012	4.975	-0.162	-0.162	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.007	0.003	10.964	1.593	1.593	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.084	-0.046	14.400	0.950	0.950	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.026	0.025	14.199	1.189	1.189	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.969	-0.979	13.238	-19.430	-19.430	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.069	-0.035	7.138	-1.259	-1.259	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.009	-0.002	10.716	0.938	0.938	0.000	0.000	0.000	0.000
130	A	130	NME	0	0.030	0.034	9.501	-3.199	-3.199	0.000	0.000	0.000	0.000

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