FMO DATABASE

FMODB ID: 9G7M2

Calculation Name: 2AO9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AO9

Chain ID: A

ChEMBL ID:

UniProt ID: Q81ES4

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	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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-887664.269136
FMO2-HF: Nuclear repulsion	837685.316492
FMO2-HF: Total energy	-49978.952644
FMO2-MP2: Total energy	-50121.446023

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:13:MET)

Summations of interaction energy for fragment #1(A:13:MET)

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.
-21.243	-13.489	8.9	-5.02	-11.633	-0.022

Interaction energy analysis for fragmet #1(A:13:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.002

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	15	ALA	0	0.053	0.015	3.828	-2.331	-0.591	-0.004	-0.734	-1.003	0.003
4	A	16	LYS	1	0.859	0.911	3.035	-2.045	-0.721	0.186	-0.393	-1.116	0.000
5	A	17	LEU	0	0.028	0.009	2.568	-2.227	-2.279	4.465	-1.097	-3.316	0.005
6	A	18	ASP	-1	-0.867	-0.925	5.492	0.620	0.690	-0.001	-0.020	-0.048	0.000
7	A	19	GLU	-1	-0.974	-0.977	7.511	1.164	1.164	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.048	-0.042	6.461	-0.345	-0.345	0.000	0.000	0.000	0.000
9	A	21	LYS	1	0.891	0.941	7.615	-1.084	-1.084	0.000	0.000	0.000	0.000
10	A	22	GLN	0	-0.016	0.008	11.180	-0.113	-0.113	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.862	0.944	12.493	-0.728	-0.728	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.055	-0.008	12.194	-0.091	-0.091	0.000	0.000	0.000	0.000
13	A	25	THR	0	0.023	-0.005	15.943	0.014	0.014	0.000	0.000	0.000	0.000
14	A	26	ALA	0	0.056	0.011	16.505	0.002	0.002	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.817	0.901	16.979	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	28	GLN	0	0.044	0.034	16.065	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	29	ILE	0	0.033	0.020	11.409	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	30	GLN	0	0.060	0.038	13.183	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	31	ALA	0	0.004	-0.008	15.502	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	32	ALA	0	-0.027	-0.009	11.096	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	33	TYR	0	0.020	-0.001	6.913	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	34	LEU	0	0.015	0.023	12.460	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.036	-0.036	14.120	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	36	VAL	0	-0.012	-0.002	8.841	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	37	GLU	-1	-0.919	-0.968	12.139	-0.347	-0.347	0.000	0.000	0.000	0.000
26	A	38	ASN	0	-0.040	-0.024	13.969	0.016	0.016	0.000	0.000	0.000	0.000
27	A	39	GLU	-1	-0.861	-0.908	13.952	-0.401	-0.401	0.000	0.000	0.000	0.000
28	A	40	LEU	0	-0.055	-0.036	9.411	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	41	MET	0	-0.026	0.012	12.659	-0.110	-0.110	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.794	-0.890	14.980	-0.559	-0.559	0.000	0.000	0.000	0.000
31	A	43	SER	0	-0.042	-0.014	18.181	0.042	0.042	0.000	0.000	0.000	0.000
32	A	44	ASN	0	-0.021	-0.026	21.776	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	45	ASN	0	-0.062	-0.018	20.873	0.020	0.020	0.000	0.000	0.000	0.000
34	A	46	GLU	-1	-0.955	-0.974	24.398	-0.179	-0.179	0.000	0.000	0.000	0.000
35	A	47	GLU	-1	-0.915	-0.951	25.445	-0.228	-0.228	0.000	0.000	0.000	0.000
36	A	48	LYS	1	0.779	0.878	19.459	0.364	0.364	0.000	0.000	0.000	0.000
37	A	49	ARG	1	0.877	0.920	19.053	0.245	0.245	0.000	0.000	0.000	0.000
38	A	50	THR	0	-0.007	-0.044	22.452	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	51	GLN	0	0.004	-0.017	19.702	0.010	0.010	0.000	0.000	0.000	0.000
40	A	52	ASP	-1	-0.802	-0.895	23.571	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.784	-0.845	25.339	-0.141	-0.141	0.000	0.000	0.000	0.000
42	A	54	MET	0	0.013	0.025	19.350	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	55	ALA	0	-0.051	-0.026	22.622	0.016	0.016	0.000	0.000	0.000	0.000
44	A	56	ASN	0	-0.050	-0.050	24.226	0.024	0.024	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.800	-0.872	22.319	-0.148	-0.148	0.000	0.000	0.000	0.000
46	A	58	LEU	0	-0.083	-0.026	18.859	0.017	0.017	0.000	0.000	0.000	0.000
47	A	59	GLY	0	0.024	0.026	22.963	0.021	0.021	0.000	0.000	0.000	0.000
48	A	60	ILE	0	-0.077	-0.033	21.845	0.014	0.014	0.000	0.000	0.000	0.000
49	A	61	ASN	0	0.040	0.013	26.131	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	62	ARG	1	0.951	0.948	25.948	0.083	0.083	0.000	0.000	0.000	0.000
51	A	63	THR	0	-0.010	-0.006	25.571	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	64	THR	0	0.025	0.013	23.348	0.000	0.000	0.000	0.000	0.000	0.000
53	A	65	LEU	0	0.041	0.027	19.024	0.005	0.005	0.000	0.000	0.000	0.000
54	A	66	TRP	0	-0.007	-0.001	20.711	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.781	-0.881	21.942	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	68	TRP	0	-0.027	-0.017	18.182	0.011	0.011	0.000	0.000	0.000	0.000
57	A	69	ARG	1	0.937	0.949	17.033	0.235	0.235	0.000	0.000	0.000	0.000
58	A	70	THR	0	-0.077	-0.027	18.068	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.830	0.887	20.545	0.027	0.027	0.000	0.000	0.000	0.000
60	A	72	ASN	0	-0.039	0.007	17.279	0.031	0.031	0.000	0.000	0.000	0.000
61	A	73	GLN	0	0.079	0.016	16.142	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	74	ASP	-1	-0.838	-0.917	13.850	0.235	0.235	0.000	0.000	0.000	0.000
63	A	75	PHE	0	-0.049	-0.029	12.551	0.008	0.008	0.000	0.000	0.000	0.000
64	A	76	ILE	0	-0.037	-0.020	12.072	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	77	ALA	0	0.016	0.010	10.156	-0.149	-0.149	0.000	0.000	0.000	0.000
66	A	78	PHE	0	0.016	0.010	7.335	-0.187	-0.187	0.000	0.000	0.000	0.000
67	A	79	LYS	1	0.962	0.977	7.263	0.390	0.390	0.000	0.000	0.000	0.000
68	A	80	SER	0	-0.047	-0.027	7.657	-0.133	-0.133	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-0.736	-0.838	2.546	-6.908	-5.289	3.194	-1.713	-3.101	-0.021
70	A	82	VAL	0	-0.032	-0.023	3.068	-3.177	-2.012	0.130	-0.598	-0.697	-0.006
71	A	83	ALA	0	-0.005	-0.009	5.695	-0.379	-0.379	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.892	-0.942	2.899	-4.029	-3.537	0.120	-0.135	-0.477	-0.001
73	A	85	SER	0	-0.099	-0.049	2.607	-2.546	-1.074	0.751	-0.625	-1.597	-0.002
74	A	86	PHE	0	0.026	0.000	3.242	0.843	0.698	0.060	0.301	-0.216	0.000
75	A	87	LEU	0	0.016	0.014	6.686	0.293	0.293	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.076	-0.038	4.542	0.337	0.406	-0.001	-0.006	-0.062	0.000
77	A	89	GLU	-1	-0.911	-0.952	6.450	-0.571	-0.571	0.000	0.000	0.000	0.000
78	A	90	LYS	1	0.833	0.911	8.392	1.122	1.122	0.000	0.000	0.000	0.000
79	A	91	ARG	1	0.928	0.976	8.806	1.412	1.412	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.878	-0.957	12.193	-0.645	-0.645	0.000	0.000	0.000	0.000
81	A	93	GLN	0	0.013	0.007	14.724	0.117	0.117	0.000	0.000	0.000	0.000
82	A	94	VAL	0	-0.016	-0.011	13.615	0.076	0.076	0.000	0.000	0.000	0.000
83	A	95	TYR	0	-0.018	-0.029	14.318	0.065	0.065	0.000	0.000	0.000	0.000
84	A	96	SER	0	0.031	0.032	18.197	0.065	0.065	0.000	0.000	0.000	0.000
85	A	97	LYS	1	0.899	0.937	19.972	0.392	0.392	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.014	0.000	19.643	0.034	0.034	0.000	0.000	0.000	0.000
87	A	99	MET	0	0.018	0.000	21.953	0.030	0.030	0.000	0.000	0.000	0.000
88	A	100	GLN	0	0.025	0.025	23.742	0.030	0.030	0.000	0.000	0.000	0.000
89	A	101	LEU	0	-0.013	-0.008	23.672	0.022	0.022	0.000	0.000	0.000	0.000
90	A	102	ILE	0	-0.045	-0.011	24.603	0.019	0.019	0.000	0.000	0.000	0.000
91	A	103	LEU	0	-0.015	-0.017	27.945	0.017	0.017	0.000	0.000	0.000	0.000
92	A	104	GLY	0	0.001	0.025	29.914	0.013	0.013	0.000	0.000	0.000	0.000
93	A	105	PRO	0	0.003	-0.014	31.617	0.005	0.005	0.000	0.000	0.000	0.000
94	A	106	GLN	0	-0.043	-0.023	32.582	0.012	0.012	0.000	0.000	0.000	0.000
95	A	107	PRO	0	0.011	0.032	31.075	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	108	SER	0	0.017	0.002	27.408	0.006	0.006	0.000	0.000	0.000	0.000
97	A	109	VAL	0	0.088	0.018	28.615	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.911	0.964	23.338	0.311	0.311	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.033	0.008	24.023	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	112	MET	0	0.048	0.021	24.212	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	113	GLN	0	0.014	0.014	25.143	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	114	LEU	0	-0.018	-0.005	19.910	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	115	TYR	0	0.037	0.018	21.044	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	116	MET	0	-0.001	-0.008	22.299	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	117	GLN	0	-0.004	-0.010	20.864	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	118	ARG	1	0.878	0.959	14.458	0.503	0.503	0.000	0.000	0.000	0.000
107	A	119	PHE	0	-0.046	-0.031	18.616	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	120	GLY	0	0.004	0.017	21.134	0.029	0.029	0.000	0.000	0.000	0.000
109	A	121	LEU	0	-0.020	-0.015	22.653	0.025	0.025	0.000	0.000	0.000	0.000
110	A	122	LEU	0	-0.054	-0.020	25.572	0.014	0.014	0.000	0.000	0.000	0.000
111	A	123	THR	0	-0.010	-0.011	26.725	0.002	0.002	0.000	0.000	0.000	0.000
112	A	124	ASP	-1	-0.828	-0.897	29.360	-0.135	-0.135	0.000	0.000	0.000	0.000
113	A	125	LYS	1	0.912	0.945	31.128	0.075	0.075	0.000	0.000	0.000	0.000
114	A	126	LYS	1	0.892	0.928	31.198	0.110	0.110	0.000	0.000	0.000	0.000
115	A	127	VAL	0	-0.003	0.005	35.116	0.005	0.005	0.000	0.000	0.000	0.000
116	A	128	ILE	0	-0.024	-0.012	33.137	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	129	GLU	-1	-0.951	-0.971	37.819	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	130	GLY	0	0.028	0.022	40.355	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	131	ASP	-1	-0.878	-0.954	40.922	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	132	LEU	0	-0.131	-0.047	36.681	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:MET)