FMO DATABASE

FMODB ID: M389Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-890499.078859
FMO2-HF: Nuclear repulsion	840519.832717
FMO2-HF: Total energy	-49979.246142
FMO2-MP2: Total energy	-50121.721543

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.
-21.573	-15.792	12.064	-6.202	-11.642	-0.015

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 : 0.010 / q_NPA : 0.021

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	15	ALA	0	0.074	0.027	3.870	-0.568	0.840	-0.003	-0.520	-0.884	0.002
4	A	16	LYS	1	0.859	0.917	3.302	-0.380	0.581	0.030	-0.223	-0.768	0.000
5	A	17	LEU	0	0.028	0.010	2.883	-2.325	-2.394	4.250	-1.090	-3.092	0.002
6	A	18	ASP	-1	-0.849	-0.916	5.737	0.652	0.652	0.000	0.000	0.000	0.000
7	A	19	GLU	-1	-0.915	-0.945	7.975	0.782	0.782	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.012	-0.015	6.678	-0.282	-0.282	0.000	0.000	0.000	0.000
9	A	21	LYS	1	0.864	0.916	7.154	-1.393	-1.393	0.000	0.000	0.000	0.000
10	A	22	GLN	0	-0.020	0.004	11.595	-0.108	-0.108	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.790	0.894	12.260	-0.693	-0.693	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.057	-0.014	12.418	-0.071	-0.071	0.000	0.000	0.000	0.000
13	A	25	THR	0	0.022	-0.006	16.248	0.014	0.014	0.000	0.000	0.000	0.000
14	A	26	ALA	0	0.049	0.009	16.335	0.019	0.019	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.817	0.907	16.802	-0.142	-0.142	0.000	0.000	0.000	0.000
16	A	28	GLN	0	0.058	0.047	16.060	0.005	0.005	0.000	0.000	0.000	0.000
17	A	29	ILE	0	0.025	0.011	11.434	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	30	GLN	0	0.048	0.029	12.966	0.022	0.022	0.000	0.000	0.000	0.000
19	A	31	ALA	0	0.009	-0.005	15.190	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	32	ALA	0	-0.030	-0.011	10.924	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	33	TYR	0	0.022	0.007	6.999	-0.132	-0.132	0.000	0.000	0.000	0.000
22	A	34	LEU	0	-0.001	0.016	11.999	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.035	-0.041	14.034	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	36	VAL	0	-0.020	0.004	8.914	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	37	GLU	-1	-0.870	-0.950	12.240	0.070	0.070	0.000	0.000	0.000	0.000
26	A	38	ASN	0	-0.057	-0.038	14.472	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	39	GLU	-1	-0.836	-0.893	14.156	-0.182	-0.182	0.000	0.000	0.000	0.000
28	A	40	LEU	0	-0.049	-0.030	9.630	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	41	MET	0	-0.039	0.013	12.806	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.778	-0.868	15.346	-0.228	-0.228	0.000	0.000	0.000	0.000
31	A	43	SER	0	-0.049	-0.026	18.511	0.030	0.030	0.000	0.000	0.000	0.000
32	A	44	ASN	0	-0.013	-0.024	22.138	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	45	ASN	0	-0.046	-0.012	21.149	0.016	0.016	0.000	0.000	0.000	0.000
34	A	46	GLU	-1	-0.974	-0.986	24.683	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	47	GLU	-1	-0.898	-0.947	25.829	-0.103	-0.103	0.000	0.000	0.000	0.000
36	A	48	LYS	1	0.774	0.889	19.714	0.160	0.160	0.000	0.000	0.000	0.000
37	A	49	ARG	1	0.819	0.886	18.203	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	50	THR	0	0.004	-0.045	22.440	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	51	GLN	0	-0.001	-0.015	19.634	0.008	0.008	0.000	0.000	0.000	0.000
40	A	52	ASP	-1	-0.806	-0.881	23.475	0.000	0.000	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.788	-0.841	25.168	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	54	MET	0	0.021	0.030	19.161	0.012	0.012	0.000	0.000	0.000	0.000
43	A	55	ALA	0	-0.025	-0.016	22.423	0.019	0.019	0.000	0.000	0.000	0.000
44	A	56	ASN	0	-0.074	-0.051	24.265	0.014	0.014	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.816	-0.886	22.320	0.041	0.041	0.000	0.000	0.000	0.000
46	A	58	LEU	0	-0.071	-0.024	18.550	0.020	0.020	0.000	0.000	0.000	0.000
47	A	59	GLY	0	0.026	0.029	22.583	0.014	0.014	0.000	0.000	0.000	0.000
48	A	60	ILE	0	-0.074	-0.036	21.831	0.006	0.006	0.000	0.000	0.000	0.000
49	A	61	ASN	0	0.029	0.009	26.049	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	62	ARG	1	0.928	0.931	25.833	0.004	0.004	0.000	0.000	0.000	0.000
51	A	63	THR	0	0.009	0.000	25.553	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	64	THR	0	0.019	0.013	23.208	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	65	LEU	0	0.056	0.033	19.109	0.007	0.007	0.000	0.000	0.000	0.000
54	A	66	TRP	0	-0.002	0.003	20.773	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.785	-0.888	22.106	0.022	0.022	0.000	0.000	0.000	0.000
56	A	68	TRP	0	-0.017	-0.022	18.261	0.009	0.009	0.000	0.000	0.000	0.000
57	A	69	ARG	1	0.933	0.943	17.322	0.081	0.081	0.000	0.000	0.000	0.000
58	A	70	THR	0	-0.079	-0.026	18.307	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.822	0.894	20.716	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	72	ASN	0	-0.007	0.011	17.143	0.020	0.020	0.000	0.000	0.000	0.000
61	A	73	GLN	0	0.054	0.013	16.204	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	74	ASP	-1	-0.848	-0.921	13.629	0.209	0.209	0.000	0.000	0.000	0.000
63	A	75	PHE	0	-0.026	-0.014	12.325	0.023	0.023	0.000	0.000	0.000	0.000
64	A	76	ILE	0	-0.020	-0.011	12.213	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	77	ALA	0	0.009	0.009	10.217	-0.113	-0.113	0.000	0.000	0.000	0.000
66	A	78	PHE	0	0.001	-0.003	7.267	-0.208	-0.208	0.000	0.000	0.000	0.000
67	A	79	LYS	1	0.929	0.962	7.376	0.269	0.269	0.000	0.000	0.000	0.000
68	A	80	SER	0	-0.049	-0.026	7.898	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-0.750	-0.848	2.733	-7.771	-5.507	1.902	-1.527	-2.638	-0.016
70	A	82	VAL	0	-0.016	-0.018	3.070	-3.130	-1.767	0.101	-0.735	-0.729	-0.007
71	A	83	ALA	0	0.011	0.007	5.602	0.021	0.021	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.891	-0.945	3.466	-2.823	-2.589	0.008	-0.052	-0.189	0.000
73	A	85	SER	0	-0.107	-0.072	2.536	-5.439	-5.947	5.745	-2.166	-3.071	0.004
74	A	86	PHE	0	0.038	-0.001	3.552	0.051	0.119	0.032	0.116	-0.217	0.000
75	A	87	LEU	0	-0.004	0.007	6.950	0.082	0.082	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.083	-0.047	4.448	0.123	0.183	-0.001	-0.005	-0.054	0.000
77	A	89	GLU	-1	-0.872	-0.927	6.514	-0.133	-0.133	0.000	0.000	0.000	0.000
78	A	90	LYS	1	0.822	0.916	8.495	0.393	0.393	0.000	0.000	0.000	0.000
79	A	91	ARG	1	0.898	0.946	7.697	1.264	1.264	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.816	-0.921	12.294	-0.402	-0.402	0.000	0.000	0.000	0.000
81	A	93	GLN	0	-0.030	-0.021	15.011	0.050	0.050	0.000	0.000	0.000	0.000
82	A	94	VAL	0	0.002	0.001	13.645	0.044	0.044	0.000	0.000	0.000	0.000
83	A	95	TYR	0	-0.001	-0.017	13.543	0.028	0.028	0.000	0.000	0.000	0.000
84	A	96	SER	0	0.027	0.026	17.957	0.043	0.043	0.000	0.000	0.000	0.000
85	A	97	LYS	1	0.885	0.931	19.763	0.256	0.256	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.019	-0.004	19.302	0.021	0.021	0.000	0.000	0.000	0.000
87	A	99	MET	0	0.019	-0.003	21.651	0.018	0.018	0.000	0.000	0.000	0.000
88	A	100	GLN	0	0.015	0.011	23.407	0.025	0.025	0.000	0.000	0.000	0.000
89	A	101	LEU	0	-0.016	-0.007	23.213	0.016	0.016	0.000	0.000	0.000	0.000
90	A	102	ILE	0	-0.057	-0.024	24.127	0.011	0.011	0.000	0.000	0.000	0.000
91	A	103	LEU	0	-0.014	-0.009	27.664	0.012	0.012	0.000	0.000	0.000	0.000
92	A	104	GLY	0	0.022	0.035	29.690	0.010	0.010	0.000	0.000	0.000	0.000
93	A	105	PRO	0	-0.017	-0.026	31.377	0.001	0.001	0.000	0.000	0.000	0.000
94	A	106	GLN	0	-0.041	-0.024	32.425	0.008	0.008	0.000	0.000	0.000	0.000
95	A	107	PRO	0	0.008	0.033	30.889	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	108	SER	0	0.036	0.011	27.140	0.003	0.003	0.000	0.000	0.000	0.000
97	A	109	VAL	0	0.083	0.023	28.204	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.891	0.958	23.219	0.272	0.272	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.039	0.014	23.768	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	112	MET	0	0.033	0.015	24.007	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	113	GLN	0	0.022	0.017	25.389	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	114	LEU	0	-0.006	-0.006	19.679	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	115	TYR	0	0.042	0.023	20.800	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	116	MET	0	-0.015	-0.017	22.093	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	117	GLN	0	-0.017	-0.014	20.964	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	118	ARG	1	0.875	0.941	14.567	0.497	0.497	0.000	0.000	0.000	0.000
107	A	119	PHE	0	-0.041	-0.022	18.424	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	120	GLY	0	0.031	0.028	21.003	0.022	0.022	0.000	0.000	0.000	0.000
109	A	121	LEU	0	-0.041	-0.013	22.747	0.023	0.023	0.000	0.000	0.000	0.000
110	A	122	LEU	0	-0.017	-0.016	25.493	0.012	0.012	0.000	0.000	0.000	0.000
111	A	123	THR	0	-0.033	-0.028	27.012	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	124	ASP	-1	-0.834	-0.893	29.487	-0.135	-0.135	0.000	0.000	0.000	0.000
113	A	125	LYS	1	0.949	0.970	31.183	0.097	0.097	0.000	0.000	0.000	0.000
114	A	126	LYS	1	0.876	0.922	31.800	0.129	0.129	0.000	0.000	0.000	0.000
115	A	127	VAL	0	-0.019	-0.009	34.740	0.003	0.003	0.000	0.000	0.000	0.000
116	A	128	ILE	0	-0.027	-0.013	33.214	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	129	GLU	-1	-0.898	-0.940	37.907	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	130	GLY	0	-0.012	-0.001	40.239	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	131	ASP	-1	-0.878	-0.936	40.583	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	132	LEU	0	-0.139	-0.070	36.332	-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)