FMO DATABASE

FMODB ID: 4J9JN

Calculation Name: 2OMO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OMO

Chain ID: A

ChEMBL ID:

UniProt ID: Q82WP3

Base Structure: X-ray

Registration Date: 2023-09-21

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-824033.310245
FMO2-HF: Nuclear repulsion	781117.75533
FMO2-HF: Total energy	-42915.554915
FMO2-MP2: Total energy	-43040.371727

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:-6:ASN)

Summations of interaction energy for fragment #1(A:-6:ASN)

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.
-16.323	-11.962	6.078	-4.585	-5.853	0.044

Interaction energy analysis for fragmet #1(A:-6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.013

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	-4	TYR	0	-0.023	0.011	2.078	-13.311	-8.949	6.076	-4.654	-5.784	0.043
4	A	-3	PHE	0	0.004	0.002	3.754	-2.574	-2.575	0.002	0.069	-0.069	0.001
5	A	-2	GLN	0	-0.009	-0.010	6.670	0.389	0.389	0.000	0.000	0.000	0.000
6	A	-1	GLY	0	-0.016	-0.001	7.874	0.207	0.207	0.000	0.000	0.000	0.000
7	A	0	HIS	0	-0.024	-0.017	10.623	-0.229	-0.229	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.004	-0.001	14.210	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	2	TYR	0	-0.041	-0.015	13.135	0.143	0.143	0.000	0.000	0.000	0.000
10	A	3	VAL	0	0.046	0.016	15.393	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	4	THR	0	-0.053	-0.020	16.439	0.125	0.125	0.000	0.000	0.000	0.000
12	A	5	ILE	0	0.014	0.015	18.712	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	6	VAL	0	-0.029	-0.021	20.875	0.049	0.049	0.000	0.000	0.000	0.000
14	A	7	TYR	0	0.008	0.004	20.355	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	8	ALA	0	0.000	-0.018	25.751	0.002	0.002	0.000	0.000	0.000	0.000
16	A	9	SER	0	0.026	0.002	29.336	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	10	VAL	0	-0.055	-0.007	32.105	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	11	LYS	1	0.877	0.919	35.411	-0.173	-0.173	0.000	0.000	0.000	0.000
19	A	12	THR	0	0.087	0.027	38.822	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	13	ASP	-1	-0.880	-0.927	40.972	0.130	0.130	0.000	0.000	0.000	0.000
21	A	14	LYS	1	0.820	0.903	39.791	-0.138	-0.138	0.000	0.000	0.000	0.000
22	A	15	THR	0	0.023	0.002	38.163	0.003	0.003	0.000	0.000	0.000	0.000
23	A	16	GLU	-1	-0.796	-0.876	38.921	0.139	0.139	0.000	0.000	0.000	0.000
24	A	17	ALA	0	0.049	0.034	40.992	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	18	PHE	0	0.032	0.004	31.431	0.002	0.002	0.000	0.000	0.000	0.000
26	A	19	LYS	1	0.828	0.912	36.437	-0.137	-0.137	0.000	0.000	0.000	0.000
27	A	20	GLU	-1	-0.957	-0.960	37.421	0.106	0.106	0.000	0.000	0.000	0.000
28	A	21	ALA	0	0.024	0.006	37.211	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	22	THR	0	-0.026	-0.038	31.923	0.005	0.005	0.000	0.000	0.000	0.000
30	A	23	ARG	1	0.860	0.918	33.970	-0.100	-0.100	0.000	0.000	0.000	0.000
31	A	24	MET	0	-0.003	0.005	35.854	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	25	ASN	0	0.021	0.003	29.739	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	26	HIS	0	-0.026	-0.016	30.825	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	27	GLU	-1	-0.829	-0.894	32.164	0.095	0.095	0.000	0.000	0.000	0.000
35	A	28	GLN	0	-0.030	-0.019	33.685	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	29	SER	0	0.004	-0.010	28.177	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	30	ILE	0	-0.053	-0.020	28.694	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	31	ARG	1	0.890	0.962	30.146	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	32	GLU	-1	-0.749	-0.816	26.618	0.147	0.147	0.000	0.000	0.000	0.000
40	A	33	PRO	0	0.044	0.011	26.334	0.001	0.001	0.000	0.000	0.000	0.000
41	A	34	GLY	0	-0.007	-0.005	23.322	0.008	0.008	0.000	0.000	0.000	0.000
42	A	35	ASN	0	-0.006	-0.004	22.796	0.015	0.015	0.000	0.000	0.000	0.000
43	A	36	MET	0	-0.097	-0.044	20.447	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	37	ARG	1	0.934	0.967	22.715	-0.200	-0.200	0.000	0.000	0.000	0.000
45	A	38	PHE	0	0.053	0.028	24.748	0.017	0.017	0.000	0.000	0.000	0.000
46	A	39	ASP	-1	-0.863	-0.910	26.520	0.201	0.201	0.000	0.000	0.000	0.000
47	A	40	ILE	0	-0.018	-0.014	27.884	0.023	0.023	0.000	0.000	0.000	0.000
48	A	41	LEU	0	-0.018	-0.008	26.685	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	42	GLN	0	-0.009	-0.025	30.665	0.001	0.001	0.000	0.000	0.000	0.000
50	A	43	SER	0	-0.019	-0.006	31.176	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	44	ALA	0	0.006	-0.008	32.450	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	45	ASP	-1	-0.908	-0.942	33.191	0.201	0.201	0.000	0.000	0.000	0.000
53	A	46	ASP	-1	-0.832	-0.902	34.123	0.204	0.204	0.000	0.000	0.000	0.000
54	A	47	PRO	0	0.030	0.022	34.781	0.010	0.010	0.000	0.000	0.000	0.000
55	A	48	THR	0	-0.031	-0.032	35.900	0.002	0.002	0.000	0.000	0.000	0.000
56	A	49	ARG	1	0.824	0.916	30.719	-0.241	-0.241	0.000	0.000	0.000	0.000
57	A	50	PHE	0	0.022	-0.005	30.694	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	51	VAL	0	-0.019	-0.015	24.644	0.028	0.028	0.000	0.000	0.000	0.000
59	A	52	LEU	0	-0.019	0.006	26.189	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	53	TYR	0	-0.005	-0.002	19.526	0.037	0.037	0.000	0.000	0.000	0.000
61	A	54	GLU	-1	-0.838	-0.929	22.411	0.260	0.260	0.000	0.000	0.000	0.000
62	A	55	ALA	0	-0.017	-0.011	19.873	0.051	0.051	0.000	0.000	0.000	0.000
63	A	56	TYR	0	-0.017	-0.046	19.225	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	57	LYS	1	0.938	0.958	18.350	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	58	THR	0	-0.034	-0.034	16.422	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	59	ARG	1	0.967	0.968	10.479	-0.503	-0.503	0.000	0.000	0.000	0.000
67	A	60	LYS	1	0.958	0.976	14.615	0.098	0.098	0.000	0.000	0.000	0.000
68	A	61	ASP	-1	-0.744	-0.846	19.209	0.069	0.069	0.000	0.000	0.000	0.000
69	A	62	ALA	0	-0.003	0.000	18.660	0.011	0.011	0.000	0.000	0.000	0.000
70	A	63	ALA	0	-0.096	-0.053	19.459	0.013	0.013	0.000	0.000	0.000	0.000
71	A	64	ALA	0	0.074	0.040	21.262	0.001	0.001	0.000	0.000	0.000	0.000
72	A	65	HIS	1	0.828	0.915	24.057	-0.212	-0.212	0.000	0.000	0.000	0.000
73	A	66	LYS	1	0.895	0.942	21.837	-0.344	-0.344	0.000	0.000	0.000	0.000
74	A	67	GLU	-1	-0.920	-0.954	26.209	0.097	0.097	0.000	0.000	0.000	0.000
75	A	68	THR	0	-0.076	-0.023	28.696	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	69	ALA	0	0.067	0.016	31.012	0.009	0.009	0.000	0.000	0.000	0.000
77	A	70	HIS	0	0.004	0.005	30.145	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	71	TYR	0	0.007	0.010	27.167	0.022	0.022	0.000	0.000	0.000	0.000
79	A	72	LEU	0	-0.005	-0.003	30.895	0.011	0.011	0.000	0.000	0.000	0.000
80	A	73	THR	0	0.018	-0.007	33.050	0.000	0.000	0.000	0.000	0.000	0.000
81	A	74	TRP	0	-0.039	-0.012	28.915	0.010	0.010	0.000	0.000	0.000	0.000
82	A	75	ARG	1	0.780	0.855	30.459	-0.165	-0.165	0.000	0.000	0.000	0.000
83	A	76	ASP	-1	-0.822	-0.892	32.851	0.159	0.159	0.000	0.000	0.000	0.000
84	A	77	THR	0	-0.039	-0.015	36.242	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	78	VAL	0	-0.040	-0.024	33.006	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	79	ALA	0	0.004	0.018	34.562	0.009	0.009	0.000	0.000	0.000	0.000
87	A	80	ASP	-1	-0.852	-0.928	35.615	0.160	0.160	0.000	0.000	0.000	0.000
88	A	81	TRP	0	-0.042	-0.031	37.280	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	82	MET	0	-0.009	0.036	32.350	0.014	0.014	0.000	0.000	0.000	0.000
90	A	83	ALA	0	-0.013	-0.020	34.434	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	84	GLU	-1	-0.866	-0.907	29.905	0.297	0.297	0.000	0.000	0.000	0.000
92	A	85	PRO	0	-0.025	-0.018	27.900	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	86	ARG	1	0.915	0.953	26.783	-0.245	-0.245	0.000	0.000	0.000	0.000
94	A	87	LYS	1	0.932	0.972	18.186	-0.687	-0.687	0.000	0.000	0.000	0.000
95	A	88	GLY	0	0.028	0.026	21.049	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	89	VAL	0	-0.073	-0.044	15.828	0.063	0.063	0.000	0.000	0.000	0.000
97	A	90	ILE	0	-0.006	0.002	12.814	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	91	TYR	0	0.034	0.008	12.524	0.193	0.193	0.000	0.000	0.000	0.000
99	A	92	GLY	0	-0.006	0.004	10.926	-0.142	-0.142	0.000	0.000	0.000	0.000
100	A	93	GLY	0	-0.023	-0.010	11.973	0.065	0.065	0.000	0.000	0.000	0.000
101	A	94	LEU	0	0.040	0.011	9.897	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	95	TYR	0	0.017	0.009	13.656	-0.144	-0.144	0.000	0.000	0.000	0.000
103	A	96	PRO	0	-0.004	-0.009	17.443	0.042	0.042	0.000	0.000	0.000	0.000
104	A	97	THR	0	0.037	0.013	15.899	0.031	0.031	0.000	0.000	0.000	0.000
105	A	98	GLY	0	-0.024	0.005	17.737	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:ASN)