FMO DATABASE

FMODB ID: JLKN9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-588024.565548
FMO2-HF: Nuclear repulsion	553927.439871
FMO2-HF: Total energy	-34097.125677
FMO2-MP2: Total energy	-34195.399767

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.
-32.44	-32.518	18.85	-7.599	-11.175	-0.062

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 : 0.036 / q_NPA : -0.009

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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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	0.047	0.022	3.174	-2.449	-0.371	0.089	-0.859	-1.309	0.002
4	A	2	THR	0	0.059	0.054	2.379	-0.068	-0.225	4.435	-1.433	-2.845	-0.003
5	A	3	LYS	1	0.926	0.954	4.411	-3.340	-3.078	-0.001	-0.029	-0.233	0.000
6	A	4	THR	0	0.012	0.004	6.987	0.071	0.071	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.067	-0.023	6.275	-0.144	-0.144	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.881	0.931	5.281	-2.984	-2.984	0.000	0.000	0.000	0.000
9	A	7	THR	0	0.037	0.029	10.544	0.058	0.058	0.000	0.000	0.000	0.000
10	A	8	PRO	0	0.087	0.020	13.666	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.808	-0.911	16.179	-0.071	-0.071	0.000	0.000	0.000	0.000
12	A	10	HIS	0	-0.034	0.015	11.224	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	11	VAL	0	-0.014	-0.013	10.961	-0.185	-0.185	0.000	0.000	0.000	0.000
14	A	12	TYR	0	0.012	0.017	12.754	-0.147	-0.147	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.029	0.020	14.586	-0.064	-0.064	0.000	0.000	0.000	0.000
16	A	14	CYS	0	-0.066	-0.038	10.515	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	15	GLN	0	0.035	0.027	13.014	-0.202	-0.202	0.000	0.000	0.000	0.000
18	A	16	ARG	1	0.835	0.890	15.314	0.350	0.350	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.036	-0.011	13.596	0.004	0.004	0.000	0.000	0.000	0.000
20	A	18	ARG	1	0.887	0.939	10.658	1.298	1.298	0.000	0.000	0.000	0.000
21	A	19	GLN	0	-0.095	-0.063	15.347	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.060	0.042	18.735	0.040	0.040	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.767	0.845	13.639	1.276	1.276	0.000	0.000	0.000	0.000
24	A	22	LEU	0	-0.066	-0.044	16.167	0.004	0.004	0.000	0.000	0.000	0.000
25	A	23	ASP	-1	-0.847	-0.922	19.774	-0.457	-0.457	0.000	0.000	0.000	0.000
26	A	24	ALA	0	-0.032	0.005	22.442	0.042	0.042	0.000	0.000	0.000	0.000
27	A	25	GLY	0	-0.025	-0.003	22.879	0.019	0.019	0.000	0.000	0.000	0.000
28	A	26	LEU	0	-0.041	-0.009	20.175	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	27	THR	0	-0.007	-0.043	17.418	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	28	GLN	0	-0.058	-0.070	9.888	-0.112	-0.112	0.000	0.000	0.000	0.000
31	A	29	ALA	0	0.002	-0.002	15.130	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	30	ASP	-1	-0.730	-0.820	17.226	-0.718	-0.718	0.000	0.000	0.000	0.000
33	A	31	LEU	0	0.000	-0.001	16.375	0.043	0.043	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.060	-0.052	15.719	0.030	0.030	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.897	-0.933	17.704	-0.655	-0.655	0.000	0.000	0.000	0.000
36	A	34	ARG	1	0.812	0.891	21.146	0.605	0.605	0.000	0.000	0.000	0.000
37	A	35	LEU	0	-0.114	-0.052	17.728	0.039	0.039	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.932	-0.946	20.680	-0.570	-0.570	0.000	0.000	0.000	0.000
39	A	37	LYS	1	0.770	0.896	14.887	0.915	0.915	0.000	0.000	0.000	0.000
40	A	38	PRO	0	0.053	0.032	13.792	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	39	GLN	0	0.114	0.031	12.541	0.013	0.013	0.000	0.000	0.000	0.000
42	A	40	SER	0	-0.042	-0.033	9.862	-0.159	-0.159	0.000	0.000	0.000	0.000
43	A	41	PHE	0	0.014	0.000	9.535	-0.569	-0.569	0.000	0.000	0.000	0.000
44	A	42	VAL	0	0.075	0.044	11.057	-0.204	-0.204	0.000	0.000	0.000	0.000
45	A	43	ALA	0	0.006	0.006	7.807	-0.112	-0.112	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.879	0.917	4.470	6.072	6.194	-0.001	-0.007	-0.113	0.000
47	A	45	VAL	0	0.004	0.007	6.946	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.744	-0.838	9.374	-1.472	-1.472	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.051	-0.018	3.838	1.397	1.584	-0.001	-0.016	-0.171	0.000
50	A	48	ARG	1	0.890	0.936	4.757	-0.549	-0.345	-0.001	-0.009	-0.194	0.000
51	A	49	GLU	-1	-0.829	-0.922	1.837	-29.497	-32.396	14.331	-5.222	-6.210	-0.061
52	A	50	ARG	1	0.738	0.846	4.292	1.558	1.683	-0.001	-0.024	-0.100	0.000
53	A	51	ARG	1	0.988	1.005	7.468	0.648	0.648	0.000	0.000	0.000	0.000
54	A	52	LEU	0	0.014	0.013	10.186	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.875	-0.926	13.728	-0.431	-0.431	0.000	0.000	0.000	0.000
56	A	54	VAL	0	0.080	0.012	16.934	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	55	ILE	0	0.024	0.024	20.305	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.790	-0.880	15.116	-0.933	-0.933	0.000	0.000	0.000	0.000
59	A	57	PHE	0	0.018	0.003	18.189	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	58	ALA	0	0.032	0.015	19.296	0.000	0.000	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.942	0.968	21.220	0.505	0.505	0.000	0.000	0.000	0.000
62	A	60	TRP	0	-0.005	0.001	12.851	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	61	MET	0	-0.001	-0.004	20.150	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	62	ALA	0	-0.004	0.004	22.423	0.025	0.025	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.024	-0.001	21.848	0.022	0.022	0.000	0.000	0.000	0.000
66	A	64	CYS	0	-0.079	-0.027	20.435	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	65	GLU	-1	-0.875	-0.922	23.212	-0.409	-0.409	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.080	0.043	24.809	0.017	0.017	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.077	-0.062	25.596	0.004	0.004	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.873	-0.939	27.364	-0.311	-0.311	0.000	0.000	0.000	0.000
71	A	69	VAL	0	0.024	0.022	24.372	0.021	0.021	0.000	0.000	0.000	0.000
72	A	70	VAL	0	-0.028	-0.012	23.937	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	71	SER	0	-0.009	-0.011	25.151	0.010	0.010	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.795	-0.871	26.034	-0.253	-0.253	0.000	0.000	0.000	0.000
75	A	73	ILE	0	0.017	0.031	20.241	0.013	0.013	0.000	0.000	0.000	0.000
76	A	74	VAL	0	0.016	-0.006	22.479	0.015	0.015	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.016	0.007	23.745	0.024	0.024	0.000	0.000	0.000	0.000
78	A	76	THR	0	-0.062	-0.046	22.692	0.026	0.026	0.000	0.000	0.000	0.000
79	A	77	ILE	0	-0.044	-0.037	18.755	0.022	0.022	0.000	0.000	0.000	0.000
80	A	78	ALA	0	-0.057	-0.027	21.671	0.032	0.032	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-0.854	-0.902	24.488	-0.059	-0.059	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.020	0.028	22.609	0.021	0.021	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.786	0.888	23.670	0.148	0.148	0.000	0.000	0.000	0.000
84	A	82	ALA	0	-0.037	-0.021	18.900	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	83	GLN	0	-0.006	0.006	18.623	0.016	0.016	0.000	0.000	0.000	0.000

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