FMO DATABASE

FMODB ID: 9G7V2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-668878.468989
FMO2-HF: Nuclear repulsion	630762.91834
FMO2-HF: Total energy	-38115.550648
FMO2-MP2: Total energy	-38225.665236

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.
-2.329	0.181	0.096	-1.227	-1.378	-0.006

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 : -0.032 / q_NPA : -0.033

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	3	LYS	1	0.963	0.993	3.077	-0.839	1.671	0.096	-1.227	-1.378	-0.006
4	A	4	TYR	0	-0.021	-0.027	4.859	0.014	0.014	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.025	-0.007	8.126	0.165	0.165	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.032	-0.017	11.730	0.000	0.000	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.035	0.026	15.043	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.052	0.016	12.761	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.055	-0.049	16.120	0.049	0.049	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.039	0.011	17.419	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.949	-0.952	19.835	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.066	0.004	22.395	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.002	0.013	24.766	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.083	0.026	22.917	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.003	0.028	19.518	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.026	0.019	22.365	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.113	-0.063	24.863	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.005	-0.016	19.286	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.912	-0.966	21.616	-0.129	-0.129	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.041	-0.017	23.561	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.051	0.012	24.144	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.005	0.009	21.278	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.859	0.933	24.354	0.078	0.078	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.041	-0.012	27.505	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.028	-0.003	24.136	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.763	-0.874	25.393	-0.064	-0.064	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.010	-0.025	25.346	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.081	-0.053	26.017	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.935	-0.942	28.603	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.914	0.952	29.956	0.028	0.028	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.004	-0.001	29.003	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.941	0.965	31.733	0.047	0.047	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.039	-0.030	26.231	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.945	-0.968	30.172	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.014	0.000	25.139	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.892	-0.969	25.699	-0.109	-0.109	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.831	-0.850	27.519	-0.078	-0.078	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.077	-0.033	29.503	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.106	-0.100	28.943	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.013	-0.030	30.542	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.029	0.031	26.009	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.012	-0.022	29.842	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.008	-0.001	29.777	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.041	-0.016	28.729	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.002	0.019	24.219	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.003	0.011	22.274	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.021	-0.030	19.002	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.866	0.932	21.714	0.067	0.067	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.001	0.014	18.921	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.017	-0.023	15.006	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.016	0.016	16.405	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.074	-0.047	10.847	-0.149	-0.149	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.015	0.007	9.637	0.111	0.111	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.072	-0.031	8.601	-0.274	-0.274	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.923	0.962	6.532	0.479	0.479	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.781	-0.881	10.054	-0.404	-0.404	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.918	-0.979	11.680	-0.311	-0.311	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.067	-0.026	13.320	0.032	0.032	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.859	-0.931	9.501	-0.580	-0.580	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.855	0.931	12.087	0.232	0.232	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.922	-0.972	8.845	-0.402	-0.402	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.003	-0.019	12.848	0.094	0.094	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.022	-0.022	13.541	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.024	-0.003	14.638	0.056	0.056	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.027	0.010	15.322	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.040	-0.005	11.809	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.036	0.019	16.420	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.817	0.892	19.291	0.028	0.028	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.042	-0.009	20.986	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.722	-0.840	24.089	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.036	-0.036	26.677	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.044	-0.024	30.336	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.941	-0.981	32.976	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.042	-0.008	32.358	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.036	0.003	30.063	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.072	-0.004	30.288	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.899	-0.957	25.604	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.029	0.001	22.205	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.041	0.005	22.525	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.034	-0.022	15.832	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.005	0.002	19.622	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.010	-0.003	11.321	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	MET	0	0.027	-0.019	18.331	0.012	0.012	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.835	-0.894	19.531	-0.199	-0.199	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.888	0.954	21.211	0.153	0.153	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.027	0.007	23.736	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.021	-0.006	26.072	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.011	-0.012	29.575	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.009	0.013	27.935	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.006	0.004	31.195	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.076	0.026	33.971	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.025	-0.013	35.330	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.034	-0.004	34.572	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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