FMO DATABASE

FMODB ID: N96KQ

Calculation Name: 3EUS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EUS

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LU41

Base Structure: X-ray

Registration Date: 2023-06-26

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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-587993.459374
FMO2-HF: Nuclear repulsion	553897.10224
FMO2-HF: Total energy	-34096.357134
FMO2-MP2: Total energy	-34194.689029

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:GLN)

Summations of interaction energy for fragment #1(A:-1:GLN)

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.
1.324	-5.333	25.278	-7.193	-11.427	-0.036

Interaction energy analysis for fragmet #1(A:-1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.082 / q_NPA : 0.023

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	1	MET	0	0.033	0.019	3.205	-2.309	-0.145	0.094	-0.912	-1.347	0.003
4	A	2	THR	0	0.047	0.034	2.059	6.069	-3.878	16.984	-2.983	-4.054	-0.006
5	A	3	LYS	1	0.912	0.938	4.176	2.006	2.276	-0.001	-0.039	-0.230	0.000
6	A	4	THR	0	0.011	0.008	6.919	0.336	0.336	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.091	-0.031	5.810	0.082	0.082	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.903	0.948	4.967	-1.382	-1.382	0.000	0.000	0.000	0.000
9	A	7	THR	0	0.033	-0.022	9.763	0.053	0.053	0.000	0.000	0.000	0.000
10	A	8	PRO	0	0.086	0.019	13.084	0.106	0.106	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.810	-0.910	15.520	0.338	0.338	0.000	0.000	0.000	0.000
12	A	10	HIS	0	-0.019	0.066	10.980	0.046	0.046	0.000	0.000	0.000	0.000
13	A	11	VAL	0	-0.013	-0.013	10.473	0.123	0.123	0.000	0.000	0.000	0.000
14	A	12	TYR	0	0.032	0.027	12.454	0.035	0.035	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.026	0.018	14.219	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	14	CYS	0	-0.059	-0.031	10.652	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	15	GLN	0	0.028	0.033	12.890	0.158	0.158	0.000	0.000	0.000	0.000
18	A	16	ARG	1	0.836	0.908	14.907	-0.337	-0.337	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.022	-0.008	13.391	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	18	ARG	1	0.918	0.959	10.511	-1.187	-1.187	0.000	0.000	0.000	0.000
21	A	19	GLN	0	-0.052	-0.037	15.534	0.030	0.030	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.074	0.052	18.766	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.782	0.855	14.176	-0.378	-0.378	0.000	0.000	0.000	0.000
24	A	22	LEU	0	-0.088	-0.057	16.537	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	23	ASP	-1	-0.888	-0.952	20.212	0.246	0.246	0.000	0.000	0.000	0.000
26	A	24	ALA	0	-0.037	0.005	22.931	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	25	GLY	0	-0.029	-0.008	23.474	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	26	LEU	0	-0.035	-0.005	20.923	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	27	THR	0	0.009	0.003	18.704	0.039	0.039	0.000	0.000	0.000	0.000
30	A	28	GLN	0	-0.047	-0.059	10.823	-0.135	-0.135	0.000	0.000	0.000	0.000
31	A	29	ALA	0	-0.007	-0.004	16.306	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	30	ASP	-1	-0.761	-0.873	18.662	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.005	-0.003	16.784	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.051	-0.048	16.640	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.903	-0.937	18.454	-0.185	-0.185	0.000	0.000	0.000	0.000
36	A	34	ARG	1	0.896	0.943	22.032	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	35	LEU	0	-0.111	-0.047	17.687	0.001	0.001	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.922	-0.942	20.644	-0.221	-0.221	0.000	0.000	0.000	0.000
39	A	37	LYS	1	0.827	0.926	14.684	0.331	0.331	0.000	0.000	0.000	0.000
40	A	38	PRO	0	0.053	0.029	13.750	0.012	0.012	0.000	0.000	0.000	0.000
41	A	39	GLN	0	0.118	0.032	13.610	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	40	SER	0	-0.056	-0.038	9.878	0.070	0.070	0.000	0.000	0.000	0.000
43	A	41	PHE	0	0.016	0.002	10.153	-0.165	-0.165	0.000	0.000	0.000	0.000
44	A	42	VAL	0	0.088	0.049	11.079	0.017	0.017	0.000	0.000	0.000	0.000
45	A	43	ALA	0	0.017	0.010	9.077	0.147	0.147	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.946	0.966	5.516	3.353	3.353	0.000	0.000	0.000	0.000
47	A	45	VAL	0	-0.006	0.005	6.774	0.237	0.237	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.736	-0.849	9.204	0.750	0.750	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.076	-0.043	4.718	0.067	0.228	-0.001	-0.004	-0.156	0.000
50	A	48	ARG	1	0.901	0.955	4.698	-1.438	-1.197	-0.001	-0.008	-0.232	0.000
51	A	49	GLU	-1	-0.883	-0.972	1.945	-5.784	-5.464	8.203	-3.205	-5.317	-0.033
52	A	50	ARG	1	0.687	0.822	4.150	-0.372	-0.238	0.000	-0.042	-0.091	0.000
53	A	51	ARG	1	0.978	0.996	7.455	0.651	0.651	0.000	0.000	0.000	0.000
54	A	52	LEU	0	0.031	0.025	10.164	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.889	-0.931	13.713	-0.147	-0.147	0.000	0.000	0.000	0.000
56	A	54	VAL	0	0.079	0.014	16.911	0.024	0.024	0.000	0.000	0.000	0.000
57	A	55	ILE	0	0.013	0.019	20.287	0.020	0.020	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.807	-0.897	15.248	-0.328	-0.328	0.000	0.000	0.000	0.000
59	A	57	PHE	0	0.011	0.000	18.079	0.018	0.018	0.000	0.000	0.000	0.000
60	A	58	ALA	0	0.027	0.017	19.162	0.023	0.023	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.946	0.962	21.175	0.140	0.140	0.000	0.000	0.000	0.000
62	A	60	TRP	0	-0.026	-0.004	13.243	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	61	MET	0	-0.004	-0.008	19.968	0.029	0.029	0.000	0.000	0.000	0.000
64	A	62	ALA	0	-0.003	0.013	22.251	0.008	0.008	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.016	-0.002	21.970	0.001	0.001	0.000	0.000	0.000	0.000
66	A	64	CYS	0	-0.091	-0.036	20.667	0.009	0.009	0.000	0.000	0.000	0.000
67	A	65	GLU	-1	-0.933	-0.955	23.543	0.070	0.070	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.069	0.040	24.743	0.012	0.012	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.075	-0.064	25.440	0.006	0.006	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.872	-0.937	27.189	0.113	0.113	0.000	0.000	0.000	0.000
71	A	69	VAL	0	0.022	0.022	24.089	0.005	0.005	0.000	0.000	0.000	0.000
72	A	70	VAL	0	-0.031	-0.015	23.683	0.016	0.016	0.000	0.000	0.000	0.000
73	A	71	SER	0	-0.010	-0.010	24.956	0.009	0.009	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.808	-0.898	25.818	0.205	0.205	0.000	0.000	0.000	0.000
75	A	73	ILE	0	0.008	0.017	20.041	0.018	0.018	0.000	0.000	0.000	0.000
76	A	74	VAL	0	0.004	-0.007	22.297	0.014	0.014	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.018	0.012	23.534	0.001	0.001	0.000	0.000	0.000	0.000
78	A	76	THR	0	-0.038	-0.038	22.723	0.003	0.003	0.000	0.000	0.000	0.000
79	A	77	ILE	0	-0.045	-0.037	18.608	0.017	0.017	0.000	0.000	0.000	0.000
80	A	78	ALA	0	-0.046	-0.021	21.481	0.001	0.001	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-0.891	-0.924	24.413	0.139	0.139	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.022	0.026	22.128	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.811	0.904	23.178	-0.169	-0.169	0.000	0.000	0.000	0.000
84	A	82	ALA	0	-0.037	-0.022	18.482	0.029	0.029	0.000	0.000	0.000	0.000
85	A	83	GLN	0	-0.014	0.004	18.554	0.078	0.078	0.000	0.000	0.000	0.000

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