FMO DATABASE

FMODB ID: 1722Z

Calculation Name: 3EVY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EVY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LEB7

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	83
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-613592.577349
FMO2-HF: Nuclear repulsion	578210.218424
FMO2-HF: Total energy	-35382.358925
FMO2-MP2: Total energy	-35484.535705

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:662:MET)

Summations of interaction energy for fragment #1(A:662: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.
-27.293	-21.499	16.265	-8.607	-13.449	-0.062

Interaction energy analysis for fragmet #1(A:662:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.003

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	664	PRO	0	-0.026	-0.032	3.446	0.464	2.113	0.032	-0.909	-0.771	-0.001
4	A	665	TYR	0	-0.010	-0.014	5.791	0.389	0.389	0.000	0.000	0.000	0.000
5	A	666	GLU	-1	-0.706	-0.850	2.438	-2.436	-2.119	6.974	-2.983	-4.307	-0.022
6	A	667	LYS	1	0.929	0.963	2.042	-9.731	-8.315	5.294	-1.811	-4.898	0.005
7	A	668	LEU	0	-0.086	-0.028	3.903	-1.398	-1.268	0.015	0.029	-0.175	0.000
8	A	669	VAL	0	0.061	0.026	6.755	-0.371	-0.371	0.000	0.000	0.000	0.000
9	A	670	GLU	-1	-0.939	-0.968	2.442	-14.731	-12.449	3.950	-2.933	-3.298	-0.044
10	A	671	ARG	1	0.840	0.903	5.569	0.096	0.096	0.000	0.000	0.000	0.000
11	A	672	PHE	0	-0.045	-0.020	8.137	0.049	0.049	0.000	0.000	0.000	0.000
12	A	673	ASN	0	0.024	0.001	8.861	0.027	0.027	0.000	0.000	0.000	0.000
13	A	674	GLU	-1	-0.919	-0.943	8.019	-1.204	-1.204	0.000	0.000	0.000	0.000
14	A	675	MET	0	0.004	0.006	11.004	0.112	0.112	0.000	0.000	0.000	0.000
15	A	676	ALA	0	-0.004	-0.010	13.440	0.045	0.045	0.000	0.000	0.000	0.000
16	A	677	ALA	0	0.004	0.004	14.084	0.035	0.035	0.000	0.000	0.000	0.000
17	A	678	GLU	-1	-0.930	-0.960	14.953	-0.272	-0.272	0.000	0.000	0.000	0.000
18	A	679	PHE	0	-0.025	-0.010	17.242	0.036	0.036	0.000	0.000	0.000	0.000
19	A	680	LEU	0	-0.016	-0.017	18.243	0.019	0.019	0.000	0.000	0.000	0.000
20	A	681	SER	0	-0.083	-0.048	19.894	0.010	0.010	0.000	0.000	0.000	0.000
21	A	682	TYR	0	-0.030	-0.011	20.624	0.017	0.017	0.000	0.000	0.000	0.000
22	A	683	PHE	0	-0.023	-0.014	22.908	0.012	0.012	0.000	0.000	0.000	0.000
23	A	684	PRO	0	0.058	0.048	23.726	0.006	0.006	0.000	0.000	0.000	0.000
24	A	685	THR	0	-0.019	-0.014	24.798	0.008	0.008	0.000	0.000	0.000	0.000
25	A	686	VAL	0	0.068	0.046	26.597	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	687	LYS	1	0.935	0.965	28.310	0.019	0.019	0.000	0.000	0.000	0.000
27	A	688	SER	0	-0.045	-0.041	27.897	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	689	VAL	0	0.056	0.026	27.034	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	690	GLY	0	-0.027	-0.014	29.869	0.002	0.002	0.000	0.000	0.000	0.000
30	A	691	ASN	0	-0.043	-0.028	33.162	0.003	0.003	0.000	0.000	0.000	0.000
31	A	692	LEU	0	-0.019	0.012	28.832	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	693	GLU	-1	-0.904	-0.942	33.440	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	694	SER	0	-0.031	-0.043	33.605	0.004	0.004	0.000	0.000	0.000	0.000
34	A	695	GLU	-1	-0.743	-0.872	33.633	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	696	LEU	0	0.009	0.004	31.559	0.000	0.000	0.000	0.000	0.000	0.000
36	A	697	ASP	-1	-0.793	-0.859	29.232	-0.056	-0.056	0.000	0.000	0.000	0.000
37	A	698	LYS	1	0.880	0.933	28.664	0.019	0.019	0.000	0.000	0.000	0.000
38	A	699	ARG	1	0.779	0.871	29.124	0.019	0.019	0.000	0.000	0.000	0.000
39	A	700	ARG	1	0.858	0.915	24.389	0.068	0.068	0.000	0.000	0.000	0.000
40	A	701	PHE	0	0.034	0.014	24.400	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	702	VAL	0	-0.019	-0.005	24.385	0.001	0.001	0.000	0.000	0.000	0.000
42	A	703	ILE	0	-0.037	-0.024	22.080	0.006	0.006	0.000	0.000	0.000	0.000
43	A	704	LEU	0	0.021	0.009	19.190	0.004	0.004	0.000	0.000	0.000	0.000
44	A	705	PHE	0	0.035	0.018	19.571	0.000	0.000	0.000	0.000	0.000	0.000
45	A	706	ARG	1	0.947	0.976	20.790	0.000	0.000	0.000	0.000	0.000	0.000
46	A	707	ALA	0	-0.048	-0.021	16.946	0.017	0.017	0.000	0.000	0.000	0.000
47	A	708	MET	0	0.058	0.033	16.103	0.013	0.013	0.000	0.000	0.000	0.000
48	A	709	LEU	0	-0.040	-0.009	16.873	0.025	0.025	0.000	0.000	0.000	0.000
49	A	710	ARG	1	0.901	0.945	17.594	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	711	LEU	0	0.013	0.022	10.320	0.025	0.025	0.000	0.000	0.000	0.000
51	A	712	ARG	1	0.814	0.887	13.852	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	713	ASN	0	-0.033	-0.028	15.872	0.021	0.021	0.000	0.000	0.000	0.000
53	A	714	GLU	-1	-0.852	-0.907	11.923	0.246	0.246	0.000	0.000	0.000	0.000
54	A	715	VAL	0	0.015	0.000	10.390	0.041	0.041	0.000	0.000	0.000	0.000
55	A	716	LYS	1	0.845	0.916	12.927	-0.101	-0.101	0.000	0.000	0.000	0.000
56	A	717	GLY	0	-0.053	-0.007	15.237	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	718	TYR	0	-0.055	-0.031	9.717	0.052	0.052	0.000	0.000	0.000	0.000
58	A	719	ASN	0	-0.037	-0.024	13.389	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	720	GLU	-1	-0.851	-0.921	8.724	0.318	0.318	0.000	0.000	0.000	0.000
60	A	721	PHE	0	-0.020	-0.010	11.740	0.047	0.047	0.000	0.000	0.000	0.000
61	A	722	ASP	-1	-0.828	-0.911	13.188	0.164	0.164	0.000	0.000	0.000	0.000
62	A	723	ALA	0	-0.050	-0.030	14.424	0.013	0.013	0.000	0.000	0.000	0.000
63	A	724	GLU	-1	-0.949	-0.985	16.163	0.076	0.076	0.000	0.000	0.000	0.000
64	A	725	ASP	-1	-0.870	-0.894	10.714	0.582	0.582	0.000	0.000	0.000	0.000
65	A	726	LEU	0	-0.083	-0.036	11.290	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	727	THR	0	0.000	-0.012	13.104	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	728	ILE	0	-0.059	-0.028	15.409	0.010	0.010	0.000	0.000	0.000	0.000
68	A	729	GLU	-1	-0.695	-0.818	18.620	0.018	0.018	0.000	0.000	0.000	0.000
69	A	730	GLU	-1	-0.720	-0.848	18.874	0.095	0.095	0.000	0.000	0.000	0.000
70	A	731	GLN	0	-0.057	-0.028	21.907	0.000	0.000	0.000	0.000	0.000	0.000
71	A	732	ARG	1	0.862	0.903	22.749	0.008	0.008	0.000	0.000	0.000	0.000
72	A	733	PHE	0	0.039	0.007	18.223	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	734	ALA	0	0.043	0.022	22.512	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	735	ASP	-1	-0.850	-0.914	25.748	0.005	0.005	0.000	0.000	0.000	0.000
75	A	736	TYR	0	-0.062	-0.061	23.026	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	737	GLN	0	0.005	0.000	24.373	0.001	0.001	0.000	0.000	0.000	0.000
77	A	738	SER	0	-0.041	-0.024	26.130	0.001	0.001	0.000	0.000	0.000	0.000
78	A	739	LYS	1	0.883	0.933	28.943	0.005	0.005	0.000	0.000	0.000	0.000
79	A	740	TYR	0	0.006	0.008	25.561	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	741	LEU	0	-0.022	0.012	28.131	0.000	0.000	0.000	0.000	0.000	0.000
81	A	742	ASP	-1	-0.850	-0.906	30.730	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	743	MET	0	-0.070	0.007	30.552	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	744	SER	0	-0.074	-0.071	29.720	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:662:MET)