FMO DATABASE

FMODB ID: LJG79

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

Total energy (hartree)

FMO2-HF: Electronic energy	-886805.827508
FMO2-HF: Nuclear repulsion	836827.570682
FMO2-HF: Total energy	-49978.256826
FMO2-MP2: Total energy	-50120.744845

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.
-23.473	-13.483	7.334	-5.602	-11.721	-0.039

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 : -0.003

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	0.058	0.016	3.555	-2.993	-1.358	-0.004	-0.678	-0.953	0.002
4	A	16	LYS	1	0.963	0.991	2.720	-2.556	-1.014	0.443	-0.545	-1.441	0.000
5	A	17	LEU	0	0.035	0.009	2.241	-1.710	-0.665	2.522	-0.799	-2.767	0.000
6	A	18	ASP	-1	-0.926	-0.961	5.381	0.592	0.673	-0.001	-0.010	-0.069	0.000
7	A	19	GLU	-1	-0.987	-0.987	7.517	0.376	0.376	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.037	-0.036	6.562	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	21	LYS	1	0.971	0.989	8.406	-0.313	-0.313	0.000	0.000	0.000	0.000
10	A	22	GLN	0	-0.053	-0.013	11.108	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.893	0.964	12.925	-0.181	-0.181	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.034	-0.001	12.400	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	25	THR	0	0.021	0.007	16.125	0.018	0.018	0.000	0.000	0.000	0.000
14	A	26	ALA	0	0.061	0.013	16.311	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.827	0.914	16.755	0.055	0.055	0.000	0.000	0.000	0.000
16	A	28	GLN	0	0.028	0.014	16.283	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	29	ILE	0	0.047	0.025	11.171	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	30	GLN	0	0.062	0.034	13.281	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	31	ALA	0	0.000	-0.007	15.591	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	32	ALA	0	-0.027	-0.011	11.479	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	33	TYR	0	0.029	0.001	6.740	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	34	LEU	0	0.019	0.026	12.679	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.050	-0.049	14.724	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	36	VAL	0	-0.008	0.003	8.908	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	37	GLU	-1	-0.905	-0.959	12.362	-0.407	-0.407	0.000	0.000	0.000	0.000
26	A	38	ASN	0	-0.043	-0.021	14.017	0.036	0.036	0.000	0.000	0.000	0.000
27	A	39	GLU	-1	-0.886	-0.921	14.156	-0.442	-0.442	0.000	0.000	0.000	0.000
28	A	40	LEU	0	-0.029	-0.014	9.475	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	41	MET	0	-0.030	-0.007	12.637	-0.091	-0.091	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.849	-0.926	14.972	-0.463	-0.463	0.000	0.000	0.000	0.000
31	A	43	SER	0	-0.027	-0.012	18.152	0.036	0.036	0.000	0.000	0.000	0.000
32	A	44	ASN	0	-0.023	-0.017	21.776	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	45	ASN	0	-0.073	-0.026	20.873	0.017	0.017	0.000	0.000	0.000	0.000
34	A	46	GLU	-1	-0.952	-0.974	24.361	-0.173	-0.173	0.000	0.000	0.000	0.000
35	A	47	GLU	-1	-0.922	-0.951	25.457	-0.220	-0.220	0.000	0.000	0.000	0.000
36	A	48	LYS	1	0.817	0.900	19.967	0.368	0.368	0.000	0.000	0.000	0.000
37	A	49	ARG	1	0.950	0.972	19.090	0.290	0.290	0.000	0.000	0.000	0.000
38	A	50	THR	0	0.017	0.002	22.705	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	51	GLN	0	0.012	-0.023	20.127	0.004	0.004	0.000	0.000	0.000	0.000
40	A	52	ASP	-1	-0.857	-0.935	24.099	-0.140	-0.140	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.849	-0.913	25.617	-0.164	-0.164	0.000	0.000	0.000	0.000
42	A	54	MET	0	0.022	0.026	19.651	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	55	ALA	0	-0.044	-0.020	22.991	0.011	0.011	0.000	0.000	0.000	0.000
44	A	56	ASN	0	-0.057	-0.051	24.774	0.025	0.025	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.874	-0.927	22.384	-0.177	-0.177	0.000	0.000	0.000	0.000
46	A	58	LEU	0	-0.085	-0.032	19.034	0.014	0.014	0.000	0.000	0.000	0.000
47	A	59	GLY	0	0.023	0.023	23.069	0.016	0.016	0.000	0.000	0.000	0.000
48	A	60	ILE	0	-0.076	-0.029	22.243	0.011	0.011	0.000	0.000	0.000	0.000
49	A	61	ASN	0	0.044	0.019	26.369	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	62	ARG	1	1.020	0.995	26.462	0.113	0.113	0.000	0.000	0.000	0.000
51	A	63	THR	0	-0.013	-0.013	26.182	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	64	THR	0	0.028	0.017	23.516	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	65	LEU	0	0.038	0.026	19.615	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	66	TRP	0	-0.009	-0.005	21.322	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.800	-0.907	22.497	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	68	TRP	0	-0.027	-0.013	18.606	0.001	0.001	0.000	0.000	0.000	0.000
57	A	69	ARG	1	0.916	0.948	17.648	0.299	0.299	0.000	0.000	0.000	0.000
58	A	70	THR	0	-0.069	-0.021	18.547	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.854	0.912	20.997	0.107	0.107	0.000	0.000	0.000	0.000
60	A	72	ASN	0	-0.030	0.013	17.548	0.014	0.014	0.000	0.000	0.000	0.000
61	A	73	GLN	0	0.076	0.012	16.616	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	74	ASP	-1	-0.843	-0.915	13.999	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	75	PHE	0	-0.055	-0.032	12.718	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	76	ILE	0	-0.041	-0.021	12.603	-0.059	-0.059	0.000	0.000	0.000	0.000
65	A	77	ALA	0	0.027	0.013	10.580	-0.125	-0.125	0.000	0.000	0.000	0.000
66	A	78	PHE	0	0.010	0.008	7.415	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	79	LYS	1	0.949	0.973	7.744	0.491	0.491	0.000	0.000	0.000	0.000
68	A	80	SER	0	-0.039	-0.025	8.066	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-0.822	-0.905	2.533	-10.490	-7.417	3.390	-2.802	-3.661	-0.036
70	A	82	VAL	0	-0.050	-0.029	3.690	-1.828	-1.160	0.059	-0.282	-0.445	-0.002
71	A	83	ALA	0	-0.011	-0.013	5.852	-0.396	-0.396	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.887	-0.937	2.720	-4.461	-3.910	0.288	-0.196	-0.643	-0.002
73	A	85	SER	0	-0.101	-0.051	2.625	-2.175	-0.704	0.585	-0.605	-1.451	-0.001
74	A	86	PHE	0	0.021	-0.002	3.225	1.052	0.890	0.053	0.323	-0.214	0.000
75	A	87	LEU	0	-0.007	0.002	6.610	0.357	0.357	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.076	-0.039	4.437	0.389	0.475	-0.001	-0.008	-0.077	0.000
77	A	89	GLU	-1	-0.970	-0.992	6.295	-0.305	-0.305	0.000	0.000	0.000	0.000
78	A	90	LYS	1	0.902	0.966	8.289	1.076	1.076	0.000	0.000	0.000	0.000
79	A	91	ARG	1	0.931	0.971	8.493	0.910	0.910	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.882	-0.955	12.036	-0.392	-0.392	0.000	0.000	0.000	0.000
81	A	93	GLN	0	0.013	0.009	14.434	0.086	0.086	0.000	0.000	0.000	0.000
82	A	94	VAL	0	-0.012	-0.007	13.414	0.057	0.057	0.000	0.000	0.000	0.000
83	A	95	TYR	0	-0.013	-0.024	14.276	0.062	0.062	0.000	0.000	0.000	0.000
84	A	96	SER	0	0.019	0.026	18.029	0.048	0.048	0.000	0.000	0.000	0.000
85	A	97	LYS	1	0.907	0.952	19.587	0.319	0.319	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.014	0.000	19.378	0.024	0.024	0.000	0.000	0.000	0.000
87	A	99	MET	0	0.013	-0.004	21.780	0.025	0.025	0.000	0.000	0.000	0.000
88	A	100	GLN	0	0.033	0.018	24.176	0.014	0.014	0.000	0.000	0.000	0.000
89	A	101	LEU	0	-0.008	-0.007	23.938	0.016	0.016	0.000	0.000	0.000	0.000
90	A	102	ILE	0	-0.044	-0.009	24.454	0.014	0.014	0.000	0.000	0.000	0.000
91	A	103	LEU	0	-0.015	-0.019	27.983	0.013	0.013	0.000	0.000	0.000	0.000
92	A	104	GLY	0	0.001	0.025	29.735	0.010	0.010	0.000	0.000	0.000	0.000
93	A	105	PRO	0	0.010	-0.010	31.453	0.004	0.004	0.000	0.000	0.000	0.000
94	A	106	GLN	0	-0.050	-0.026	32.359	0.008	0.008	0.000	0.000	0.000	0.000
95	A	107	PRO	0	0.018	0.032	30.906	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	108	SER	0	0.015	0.012	26.944	0.004	0.004	0.000	0.000	0.000	0.000
97	A	109	VAL	0	0.088	0.020	28.432	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.893	0.957	23.375	0.250	0.250	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.038	0.006	23.837	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	112	MET	0	0.040	0.015	23.917	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	113	GLN	0	0.034	0.016	24.318	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	114	LEU	0	-0.016	-0.002	19.806	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	115	TYR	0	0.023	0.015	20.570	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	116	MET	0	-0.006	-0.015	21.776	0.007	0.007	0.000	0.000	0.000	0.000
105	A	117	GLN	0	0.011	0.000	20.419	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	118	ARG	1	0.867	0.960	13.990	0.263	0.263	0.000	0.000	0.000	0.000
107	A	119	PHE	0	-0.044	-0.036	18.091	0.002	0.002	0.000	0.000	0.000	0.000
108	A	120	GLY	0	0.001	0.015	20.724	0.026	0.026	0.000	0.000	0.000	0.000
109	A	121	LEU	0	-0.021	-0.017	22.183	0.018	0.018	0.000	0.000	0.000	0.000
110	A	122	LEU	0	-0.052	-0.019	25.095	0.007	0.007	0.000	0.000	0.000	0.000
111	A	123	THR	0	-0.004	-0.004	26.284	0.003	0.003	0.000	0.000	0.000	0.000
112	A	124	ASP	-1	-0.906	-0.941	28.668	-0.112	-0.112	0.000	0.000	0.000	0.000
113	A	125	LYS	1	0.924	0.947	30.755	0.038	0.038	0.000	0.000	0.000	0.000
114	A	126	LYS	1	0.957	0.966	30.830	0.083	0.083	0.000	0.000	0.000	0.000
115	A	127	VAL	0	0.001	0.008	34.793	0.005	0.005	0.000	0.000	0.000	0.000
116	A	128	ILE	0	-0.024	-0.011	33.224	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	129	GLU	-1	-0.942	-0.969	37.840	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	130	GLY	0	-0.005	0.005	40.318	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	131	ASP	-1	-0.883	-0.964	41.211	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	132	LEU	0	-0.108	-0.025	36.959	-0.005	-0.005	0.000	0.000	0.000	0.000

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