FMO DATABASE

FMODB ID: 98442

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-817284.736557
FMO2-HF: Nuclear repulsion	770431.840637
FMO2-HF: Total energy	-46852.89592
FMO2-MP2: Total energy	-46987.350573

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.
-36.225	-31.345	2.173	-2.919	-4.134	-0.009

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 : -0.919 / q_NPA : -0.952

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	0.041	0.021	2.865	-8.631	-5.654	0.060	-1.416	-1.620	0.007
4	A	6	HIS	0	0.079	0.039	2.447	-5.929	-4.110	2.114	-1.489	-2.445	-0.016
5	A	7	ALA	0	0.018	0.015	4.536	-2.919	-2.835	-0.001	-0.014	-0.069	0.000
6	A	8	LEU	0	0.033	0.001	7.190	-2.221	-2.221	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.005	0.007	7.258	-1.861	-1.861	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.962	0.974	8.214	-24.458	-24.458	0.000	0.000	0.000	0.000
9	A	11	GLN	0	-0.008	0.002	10.733	-1.749	-1.749	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.053	0.029	12.108	-1.155	-1.155	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.866	-0.930	12.908	15.982	15.982	0.000	0.000	0.000	0.000
12	A	14	GLN	0	-0.064	-0.034	14.633	-0.400	-0.400	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.010	-0.007	16.469	-0.831	-0.831	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.022	0.012	15.904	-0.758	-0.758	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.829	0.927	16.688	-14.677	-14.677	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.027	-0.029	20.665	-0.553	-0.553	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.044	0.007	22.249	-0.584	-0.584	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.730	-0.888	24.029	9.144	9.144	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.016	-0.008	25.485	-0.235	-0.235	0.000	0.000	0.000	0.000
20	A	22	PHE	0	0.037	0.012	22.596	-0.155	-0.155	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.027	0.001	25.085	-0.529	-0.529	0.000	0.000	0.000	0.000
22	A	24	GLN	0	0.022	0.028	27.923	-0.289	-0.289	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.034	0.012	26.048	-0.255	-0.255	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.973	0.979	25.915	-10.178	-10.178	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.801	0.880	29.348	-9.066	-9.066	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.033	0.020	32.340	-0.233	-0.233	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.041	-0.019	30.251	-0.096	-0.096	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.947	-0.983	32.782	8.067	8.067	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.955	-0.970	34.795	7.284	7.284	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.038	-0.015	36.180	-0.218	-0.218	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.940	0.966	30.951	-8.849	-8.849	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.913	0.946	37.295	-7.400	-7.400	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.857	-0.904	40.071	6.412	6.412	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.915	-0.963	42.690	6.147	6.147	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.010	-0.010	44.113	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.016	-0.039	40.911	0.024	0.024	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.099	-0.028	34.845	0.211	0.211	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.978	1.006	40.116	-6.254	-6.254	0.000	0.000	0.000	0.000
39	A	41	MET	0	0.010	-0.008	41.315	0.121	0.121	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.075	0.035	32.530	0.068	0.068	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.005	0.004	37.304	0.136	0.136	0.000	0.000	0.000	0.000
42	A	44	ASN	0	-0.001	0.003	38.364	0.039	0.039	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.024	0.015	36.810	0.035	0.035	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.906	0.948	33.287	-7.941	-7.941	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.845	-0.919	35.310	7.761	7.761	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.054	-0.006	37.675	0.023	0.023	0.000	0.000	0.000	0.000
47	A	49	GLN	0	0.039	-0.007	33.962	0.136	0.136	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.020	-0.005	31.187	0.152	0.152	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.945	0.989	34.095	-6.924	-6.924	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.020	-0.012	36.266	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	53	HIS	0	0.023	0.015	27.749	-0.134	-0.134	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.898	-0.954	33.004	8.182	8.182	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.779	0.865	34.128	-6.979	-6.979	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.034	0.020	33.246	-0.094	-0.094	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.055	-0.015	29.145	0.223	0.223	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.891	0.960	32.251	-7.519	-7.519	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.022	-0.016	35.102	-0.171	-0.171	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.076	-0.023	36.836	-0.205	-0.205	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.025	0.006	39.770	0.048	0.048	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.037	-0.029	38.155	0.012	0.012	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.025	0.009	42.590	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.040	-0.019	45.170	0.075	0.075	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.798	-0.882	46.383	5.945	5.945	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.846	-0.923	42.387	6.894	6.894	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.002	0.003	40.927	0.049	0.049	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.889	-0.938	42.632	6.029	6.029	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.019	-0.013	44.505	0.073	0.073	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.019	-0.025	39.933	0.031	0.031	0.000	0.000	0.000	0.000
69	A	71	GLN	0	0.018	-0.012	41.206	0.188	0.188	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.919	0.989	42.514	-6.040	-6.040	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.040	-0.040	42.265	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	74	MET	0	0.011	0.010	36.021	0.052	0.052	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.021	0.012	40.998	0.065	0.065	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.062	-0.045	43.681	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.015	0.014	39.740	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.103	-0.036	39.953	-0.100	-0.100	0.000	0.000	0.000	0.000
77	A	79	GLN	0	0.008	-0.001	41.611	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	80	ASN	0	-0.021	0.013	42.515	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.836	-0.950	42.108	6.552	6.552	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.879	0.942	39.707	-6.714	-6.714	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.029	-0.022	36.979	0.219	0.219	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.034	0.029	37.376	0.192	0.192	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.978	0.995	35.172	-7.273	-7.273	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.005	0.026	31.753	0.228	0.228	0.000	0.000	0.000	0.000
85	A	87	MET	0	0.025	0.007	32.446	0.197	0.197	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.005	0.004	32.889	0.148	0.148	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.052	-0.048	30.379	0.165	0.165	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.928	-0.975	26.901	10.066	10.066	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.084	0.059	27.645	0.173	0.173	0.000	0.000	0.000	0.000
90	A	92	GLN	0	0.014	0.006	27.636	0.430	0.430	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.012	0.021	23.538	0.440	0.440	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.018	0.001	23.757	0.521	0.521	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.018	-0.022	23.647	0.292	0.292	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.035	-0.015	22.747	0.225	0.225	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.050	-0.041	18.243	0.499	0.499	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.003	0.002	18.919	0.656	0.656	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.914	-0.959	20.162	10.912	10.912	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.080	-0.022	15.829	0.444	0.444	0.000	0.000	0.000	0.000
99	A	101	GLN	0	-0.002	-0.026	15.215	0.252	0.252	0.000	0.000	0.000	0.000
100	A	102	GLN	0	0.006	0.020	15.766	0.469	0.469	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.030	-0.029	17.055	0.265	0.265	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.025	-0.015	12.167	0.394	0.394	0.000	0.000	0.000	0.000
103	A	105	MET	0	0.012	0.016	13.194	1.290	1.290	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.969	0.988	14.928	-12.361	-12.361	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.026	0.018	13.045	-0.301	-0.301	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.007	0.003	12.278	0.146	0.146	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.942	-0.974	14.863	12.788	12.788	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-1.048	-1.019	17.650	14.404	14.404	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.013	-0.010	14.173	-0.392	-0.392	0.000	0.000	0.000	0.000
110	A	112	HIS	0	0.016	0.008	16.856	-0.655	-0.655	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.933	0.972	20.137	-12.785	-12.785	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.035	-0.017	20.949	-0.516	-0.516	0.000	0.000	0.000	0.000
113	A	115	PHE	0	-0.097	-0.024	21.740	-0.348	-0.348	0.000	0.000	0.000	0.000

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