FMO DATABASE

FMODB ID: 39GLL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-588550.510338
FMO2-HF: Nuclear repulsion	554453.049379
FMO2-HF: Total energy	-34097.46096
FMO2-MP2: Total energy	-34195.660585

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.
-29.016	-26.993	15.759	-7.251	-10.529	-0.059

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 : 0.059 / q_NPA : 0.010

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	0.061	0.029	3.745	-2.832	-1.318	0.012	-0.614	-0.911	0.003
4	A	2	THR	0	0.030	0.026	2.225	-0.595	0.255	2.882	-1.235	-2.497	-0.003
5	A	3	LYS	1	0.888	0.953	4.410	-2.286	-2.029	-0.001	-0.030	-0.226	0.000
6	A	4	THR	0	0.050	0.016	7.400	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.057	-0.009	6.929	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.878	0.921	5.090	-1.883	-1.883	0.000	0.000	0.000	0.000
9	A	7	THR	0	0.063	0.028	10.451	0.071	0.071	0.000	0.000	0.000	0.000
10	A	8	PRO	0	0.063	0.020	13.745	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.796	-0.914	16.044	-0.129	-0.129	0.000	0.000	0.000	0.000
12	A	10	HIS	0	-0.038	0.017	11.252	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	11	VAL	0	-0.015	-0.011	11.048	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	12	TYR	0	-0.011	0.000	12.839	-0.145	-0.145	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.021	0.017	14.821	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	14	CYS	0	-0.050	-0.036	10.413	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	15	GLN	0	0.028	0.033	12.787	-0.270	-0.270	0.000	0.000	0.000	0.000
18	A	16	ARG	1	0.825	0.885	14.624	0.367	0.367	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.026	-0.009	13.861	0.021	0.021	0.000	0.000	0.000	0.000
20	A	18	ARG	1	0.868	0.932	9.820	1.537	1.537	0.000	0.000	0.000	0.000
21	A	19	GLN	0	-0.117	-0.069	14.690	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.069	0.033	18.046	0.029	0.029	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.789	0.860	13.237	1.258	1.258	0.000	0.000	0.000	0.000
24	A	22	LEU	0	-0.059	-0.034	15.520	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	23	ASP	-1	-0.836	-0.906	19.347	-0.469	-0.469	0.000	0.000	0.000	0.000
26	A	24	ALA	0	-0.035	-0.007	22.139	0.041	0.041	0.000	0.000	0.000	0.000
27	A	25	GLY	0	-0.010	-0.001	22.663	0.019	0.019	0.000	0.000	0.000	0.000
28	A	26	LEU	0	-0.040	0.000	19.818	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	27	THR	0	-0.009	-0.052	17.076	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	28	GLN	0	-0.070	-0.075	9.462	-0.057	-0.057	0.000	0.000	0.000	0.000
31	A	29	ALA	0	0.008	0.007	14.777	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	30	ASP	-1	-0.765	-0.839	17.062	-0.652	-0.652	0.000	0.000	0.000	0.000
33	A	31	LEU	0	0.008	-0.004	16.062	0.046	0.046	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.053	-0.032	15.696	0.029	0.029	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.893	-0.947	17.660	-0.537	-0.537	0.000	0.000	0.000	0.000
36	A	34	ARG	1	0.742	0.839	21.217	0.531	0.531	0.000	0.000	0.000	0.000
37	A	35	LEU	0	-0.101	-0.050	17.704	0.039	0.039	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.944	-0.946	21.120	-0.378	-0.378	0.000	0.000	0.000	0.000
39	A	37	LYS	1	0.790	0.902	16.101	0.569	0.569	0.000	0.000	0.000	0.000
40	A	38	PRO	0	0.068	0.044	14.156	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	39	GLN	0	0.097	0.021	12.230	0.043	0.043	0.000	0.000	0.000	0.000
42	A	40	SER	0	-0.043	-0.028	9.871	-0.201	-0.201	0.000	0.000	0.000	0.000
43	A	41	PHE	0	-0.003	-0.008	9.439	-0.424	-0.424	0.000	0.000	0.000	0.000
44	A	42	VAL	0	0.060	0.035	10.840	-0.184	-0.184	0.000	0.000	0.000	0.000
45	A	43	ALA	0	0.017	0.012	7.636	-0.167	-0.167	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.882	0.925	4.267	4.450	4.585	-0.001	-0.007	-0.126	0.000
47	A	45	VAL	0	0.011	0.015	6.920	0.050	0.050	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.749	-0.837	9.068	-1.622	-1.622	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.053	-0.045	3.235	1.775	2.335	0.004	-0.192	-0.372	0.000
50	A	48	ARG	1	0.877	0.927	4.985	0.492	0.685	-0.001	-0.007	-0.185	0.000
51	A	49	GLU	-1	-0.842	-0.909	1.907	-27.719	-29.309	12.865	-5.139	-6.136	-0.059
52	A	50	ARG	1	0.775	0.871	4.251	2.281	2.385	-0.001	-0.027	-0.076	0.000
53	A	51	ARG	1	0.882	0.935	7.606	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	52	LEU	0	0.065	0.043	10.594	-0.122	-0.122	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.818	-0.908	13.961	-0.148	-0.148	0.000	0.000	0.000	0.000
56	A	54	VAL	0	0.090	0.028	17.482	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	55	ILE	0	0.020	0.020	20.815	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.793	-0.889	15.624	-0.514	-0.514	0.000	0.000	0.000	0.000
59	A	57	PHE	0	-0.003	0.000	18.522	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	58	ALA	0	0.038	0.018	19.582	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.949	0.978	21.288	0.311	0.311	0.000	0.000	0.000	0.000
62	A	60	TRP	0	-0.003	-0.004	12.535	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	61	MET	0	0.007	-0.001	19.939	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	62	ALA	0	-0.007	0.003	22.348	0.018	0.018	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.001	0.008	21.394	0.010	0.010	0.000	0.000	0.000	0.000
66	A	64	CYS	0	-0.071	-0.027	19.806	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	65	GLU	-1	-0.841	-0.895	22.534	-0.368	-0.368	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.045	0.039	24.699	0.021	0.021	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.042	-0.052	25.155	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.867	-0.914	27.256	-0.275	-0.275	0.000	0.000	0.000	0.000
71	A	69	VAL	0	0.007	-0.012	23.915	0.016	0.016	0.000	0.000	0.000	0.000
72	A	70	VAL	0	-0.026	-0.005	23.814	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	71	SER	0	0.004	0.002	25.081	0.012	0.012	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.780	-0.867	25.713	-0.253	-0.253	0.000	0.000	0.000	0.000
75	A	73	ILE	0	-0.008	0.017	20.288	0.009	0.009	0.000	0.000	0.000	0.000
76	A	74	VAL	0	0.009	-0.013	22.589	0.011	0.011	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.015	0.008	23.965	0.022	0.022	0.000	0.000	0.000	0.000
78	A	76	THR	0	-0.055	-0.044	22.394	0.016	0.016	0.000	0.000	0.000	0.000
79	A	77	ILE	0	-0.038	-0.021	18.907	0.012	0.012	0.000	0.000	0.000	0.000
80	A	78	ALA	0	-0.038	-0.018	21.943	0.029	0.029	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-0.867	-0.907	24.907	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	80	GLY	0	-0.003	0.007	23.029	0.014	0.014	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.788	0.880	23.848	0.151	0.151	0.000	0.000	0.000	0.000
84	A	82	ALA	0	-0.023	-0.015	18.653	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	83	GLN	0	0.005	0.021	18.695	0.012	0.012	0.000	0.000	0.000	0.000

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