FMO DATABASE

FMODB ID: 7622K

Calculation Name: 2OEQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OEQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5L2A5

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:

Apendix: None

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	113
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-818741.49563
FMO2-HF: Nuclear repulsion	771886.510131
FMO2-HF: Total energy	-46854.985499
FMO2-MP2: Total energy	-46989.1948

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
-37.365	-38.328	10.012	-3.994	-5.056	-0.016

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.922 / q_NPA : -0.975

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	5	LEU	0	0.034	0.012	3.388	-9.242	-7.353	0.014	-0.771	-1.133	0.004
4	A	6	HIS	0	0.027	0.022	2.052	-4.762	-7.735	9.999	-3.206	-3.820	-0.020
5	A	7	ALA	0	0.006	0.006	4.580	-3.110	-2.989	-0.001	-0.017	-0.103	0.000
6	A	8	LEU	0	0.035	0.013	7.439	-2.581	-2.581	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.011	0.012	7.133	-2.032	-2.032	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.985	0.983	8.497	-24.220	-24.220	0.000	0.000	0.000	0.000
9	A	11	GLN	0	-0.021	-0.008	10.682	-1.566	-1.566	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.035	0.021	12.122	-1.264	-1.264	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.838	-0.895	12.524	16.501	16.501	0.000	0.000	0.000	0.000
12	A	14	GLN	0	-0.024	-0.010	14.378	-0.521	-0.521	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.006	0.001	16.410	-0.870	-0.870	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.027	0.010	15.944	-0.792	-0.792	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.812	0.901	16.318	-15.351	-15.351	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.006	-0.009	20.511	-0.585	-0.585	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.046	-0.016	22.146	-0.612	-0.612	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.733	-0.855	23.920	9.037	9.037	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.029	0.011	25.660	-0.232	-0.232	0.000	0.000	0.000	0.000
20	A	22	PHE	0	0.048	0.033	22.035	-0.178	-0.178	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.043	-0.040	24.536	-0.497	-0.497	0.000	0.000	0.000	0.000
22	A	24	GLN	0	0.012	0.011	27.828	-0.472	-0.472	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.024	0.026	26.020	-0.274	-0.274	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.911	0.959	25.584	-10.346	-10.346	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.785	0.850	29.460	-9.172	-9.172	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.030	0.017	32.662	-0.252	-0.252	0.000	0.000	0.000	0.000
27	A	29	TYR	0	0.009	0.018	31.028	-0.248	-0.248	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.847	-0.931	32.542	8.348	8.348	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.860	-0.925	34.954	7.103	7.103	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.019	0.016	36.238	-0.237	-0.237	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.857	0.911	31.616	-8.832	-8.832	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.873	0.940	37.329	-7.565	-7.565	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.793	-0.874	40.095	6.501	6.501	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.788	-0.861	42.256	6.301	6.301	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.003	-0.006	44.294	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.004	-0.008	40.828	0.033	0.033	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.018	-0.025	34.140	0.131	0.131	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.839	0.897	39.870	-6.221	-6.221	0.000	0.000	0.000	0.000
39	A	41	MET	0	-0.027	-0.004	41.847	0.065	0.065	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.037	0.008	32.223	0.090	0.090	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.009	-0.003	37.418	0.134	0.134	0.000	0.000	0.000	0.000
42	A	44	ASN	0	-0.016	-0.002	38.494	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.031	0.007	36.396	0.009	0.009	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.834	0.883	33.112	-7.889	-7.889	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.780	-0.860	35.094	7.920	7.920	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.033	-0.009	37.367	0.011	0.011	0.000	0.000	0.000	0.000
47	A	49	GLN	0	0.001	0.001	33.615	0.135	0.135	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.013	-0.002	30.853	0.146	0.146	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.859	0.927	34.123	-6.842	-6.842	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.000	-0.005	36.261	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	53	HIS	0	0.042	0.020	27.906	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.814	-0.882	32.902	7.962	7.962	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.780	0.867	33.989	-7.024	-7.024	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.019	0.012	32.846	0.028	0.028	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.061	-0.032	28.960	0.206	0.206	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.752	0.859	31.950	-7.707	-7.707	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.002	0.004	34.878	-0.163	-0.163	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.043	-0.010	36.757	-0.216	-0.216	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.024	0.008	39.638	0.045	0.045	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.024	-0.015	37.805	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.011	0.014	42.306	0.003	0.003	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.047	0.007	44.924	0.094	0.094	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.810	-0.901	45.816	6.038	6.038	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.770	-0.867	42.437	6.903	6.903	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.033	0.006	40.148	0.114	0.114	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.928	-0.952	42.440	6.098	6.098	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.033	-0.016	44.481	0.079	0.079	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.004	-0.010	39.530	0.025	0.025	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.008	-0.010	40.959	0.121	0.121	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.940	0.984	42.323	-6.068	-6.068	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.027	-0.026	41.938	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	74	MET	0	0.023	0.009	35.883	0.060	0.060	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.002	0.002	40.665	0.030	0.030	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.044	-0.030	43.633	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.007	0.000	39.476	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.015	-0.028	40.049	0.041	0.041	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.032	-0.004	41.477	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	80	ASN	0	0.038	0.020	42.402	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.863	-0.941	41.661	6.605	6.605	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.732	0.869	39.509	-6.797	-6.797	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.012	-0.007	36.730	0.239	0.239	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.030	0.024	36.956	0.213	0.213	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.875	0.936	35.531	-7.259	-7.259	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.026	-0.012	31.583	0.238	0.238	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.009	-0.008	32.271	0.214	0.214	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.021	0.020	32.377	0.202	0.202	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.035	-0.031	30.265	0.197	0.197	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.893	-0.928	26.864	10.147	10.147	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.062	0.041	27.427	0.174	0.174	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.017	-0.020	27.294	0.393	0.393	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.010	0.029	23.205	0.489	0.489	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.018	-0.043	23.409	0.605	0.605	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.030	-0.010	23.228	0.315	0.315	0.000	0.000	0.000	0.000
94	A	96	THR	0	0.008	-0.003	22.186	0.281	0.281	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.046	-0.039	18.631	0.545	0.545	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.012	0.018	18.387	0.679	0.679	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.935	-0.968	19.607	11.037	11.037	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.032	-0.020	15.674	0.447	0.447	0.000	0.000	0.000	0.000
99	A	101	GLN	0	-0.026	-0.015	14.703	0.646	0.646	0.000	0.000	0.000	0.000
100	A	102	GLN	0	0.028	0.020	15.446	0.552	0.552	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.025	-0.022	16.686	0.282	0.282	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.024	-0.015	11.855	0.422	0.422	0.000	0.000	0.000	0.000
103	A	105	MET	0	0.007	0.013	12.649	1.359	1.359	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.835	0.905	14.581	-12.659	-12.659	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.050	0.018	13.053	-0.363	-0.363	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.010	0.011	12.765	0.103	0.103	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.816	-0.892	15.049	12.471	12.471	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.993	-0.985	18.009	14.130	14.130	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.033	0.016	14.349	-0.340	-0.340	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.013	-0.010	16.884	-0.742	-0.742	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.820	0.891	20.522	-13.344	-13.344	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.056	-0.017	21.382	-0.489	-0.489	0.000	0.000	0.000	0.000
113	A	115	PHE	0	-0.071	-0.017	20.718	-0.381	-0.381	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)