FMO DATABASE

FMODB ID: M381Z

Calculation Name: 2E12-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E12

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P4R5

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	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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-669556.36528
FMO2-HF: Nuclear repulsion	631440.105344
FMO2-HF: Total energy	-38116.259935
FMO2-MP2: Total energy	-38226.317673

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-3.703	-0.532	0.104	-1.602	-1.673	-0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.001

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	3	LYS	1	0.934	0.972	3.065	-0.469	2.614	0.105	-1.599	-1.589	-0.002
4	A	4	TYR	0	-0.055	-0.068	5.170	-0.252	-0.164	-0.001	-0.003	-0.084	0.000
5	A	5	ALA	0	-0.031	-0.013	8.105	0.258	0.258	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.034	-0.011	11.682	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.048	0.026	15.024	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.049	-0.002	12.692	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.044	-0.044	16.063	0.064	0.064	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.036	0.008	17.198	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.931	-0.940	19.726	-0.267	-0.267	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.053	0.000	22.460	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.000	0.009	24.830	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.062	0.021	22.829	0.027	0.027	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.002	0.013	19.810	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.028	0.021	22.662	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.060	-0.031	24.780	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.031	-0.025	19.133	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.922	-0.968	21.914	-0.307	-0.307	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.044	-0.021	23.800	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.035	0.005	23.915	0.027	0.027	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.015	0.012	21.327	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.866	0.941	24.402	0.168	0.168	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.034	-0.006	27.661	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.036	-0.008	24.133	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.747	-0.844	25.341	-0.107	-0.107	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.008	-0.025	25.424	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.102	-0.065	26.026	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.890	-0.916	28.677	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.834	0.910	29.776	0.035	0.035	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.004	0.004	28.793	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.835	0.894	31.577	0.082	0.082	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.047	-0.030	26.148	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.823	-0.896	30.035	-0.086	-0.086	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.027	0.007	24.982	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.832	-0.926	25.865	-0.182	-0.182	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.844	-0.880	27.446	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.069	-0.031	29.438	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.096	-0.066	28.729	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.000	-0.026	30.402	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.009	0.026	25.779	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.007	-0.016	29.719	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.010	-0.001	29.623	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.045	-0.015	28.472	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.010	0.019	23.913	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.003	0.014	22.125	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.012	-0.023	19.066	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.836	0.896	21.702	0.114	0.114	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.000	0.019	18.896	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.008	-0.023	15.402	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.004	0.011	16.353	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.049	-0.032	11.027	-0.202	-0.202	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.029	0.011	9.909	0.140	0.140	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.101	-0.060	8.827	-0.375	-0.375	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.831	0.897	7.276	2.008	2.008	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.781	-0.889	10.048	-0.665	-0.665	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.914	-0.975	11.741	-0.454	-0.454	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.056	-0.015	13.399	0.027	0.027	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.838	-0.887	8.975	-1.412	-1.412	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.847	0.929	12.041	0.439	0.439	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.843	-0.922	8.354	-2.078	-2.078	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.007	-0.015	12.535	0.178	0.178	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.029	-0.024	13.678	-0.156	-0.156	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.002	-0.024	14.622	0.106	0.106	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.039	0.017	15.166	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.024	0.020	11.726	-0.072	-0.072	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.033	0.016	16.268	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.826	0.882	19.112	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.038	-0.007	20.828	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.735	-0.834	23.999	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.039	-0.049	26.605	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.045	-0.024	30.311	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.934	-0.974	32.996	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.025	-0.004	32.231	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.011	0.002	30.344	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.051	-0.004	30.272	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.912	-0.964	25.493	0.025	0.025	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.038	0.000	22.134	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.041	0.012	22.404	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.011	-0.013	16.181	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.002	-0.002	19.498	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	TRP	0	0.006	0.005	11.117	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	83	MET	0	0.037	-0.014	18.219	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.817	-0.867	19.080	-0.332	-0.332	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.804	0.891	21.071	0.262	0.262	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.050	-0.004	23.421	0.025	0.025	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.014	-0.007	25.954	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.015	-0.013	29.461	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.000	0.010	27.752	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.008	0.008	31.044	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.070	0.022	33.810	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.004	-0.003	35.160	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.012	0.006	34.294	0.007	0.007	0.000	0.000	0.000	0.000

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