FMO DATABASE

FMODB ID: V55L1

Calculation Name: 5EOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EOA

Chain ID: A

ChEMBL ID:

UniProt ID: Q96CV9

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	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	72
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-339418.963822
FMO2-HF: Nuclear repulsion	308737.762197
FMO2-HF: Total energy	-30681.201624
FMO2-MP2: Total energy	-30768.81935

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:30:PRO)

Summations of interaction energy for fragment #1(A:30:PRO)

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.
-12.069	-8.434	8.171	-5.38	-6.427	-0.001

Interaction energy analysis for fragmet #1(A:30:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.005

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	32	LEU	0	0.033	0.020	3.330	-3.988	-0.586	0.007	-1.590	-1.819	0.006
4	A	33	ASP	-1	-0.928	-0.950	1.697	-6.876	-6.945	8.160	-3.862	-4.229	-0.007
5	A	34	THR	0	-0.075	-0.034	3.678	-1.741	-1.439	0.004	0.072	-0.379	0.000
6	A	35	PHE	0	-0.011	0.005	6.124	0.212	0.212	0.000	0.000	0.000	0.000
7	A	36	THR	0	0.021	-0.012	9.710	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	37	PRO	0	0.013	-0.022	12.227	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	38	GLU	-1	-0.928	-0.958	15.558	0.118	0.118	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.780	-0.877	11.476	0.264	0.264	0.000	0.000	0.000	0.000
11	A	40	LEU	0	-0.021	-0.011	12.152	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	41	LEU	0	0.006	-0.011	15.251	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	42	GLN	0	-0.049	-0.026	17.330	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	43	GLN	0	0.013	0.004	14.267	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	44	MET	0	-0.027	-0.003	17.642	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	45	LYS	1	0.907	0.965	20.316	0.006	0.006	0.000	0.000	0.000	0.000
17	A	46	GLU	-1	-0.837	-0.902	18.971	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	47	LEU	0	0.025	-0.006	18.518	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	48	LEU	0	-0.021	0.001	21.953	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	49	THR	0	-0.002	0.002	25.152	0.001	0.001	0.000	0.000	0.000	0.000
21	A	50	LYS	1	0.952	0.972	22.269	0.065	0.065	0.000	0.000	0.000	0.000
22	A	51	ASN	0	-0.017	-0.021	24.174	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	52	HIS	0	-0.016	0.005	27.388	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	53	GLN	0	0.001	-0.005	29.259	0.003	0.003	0.000	0.000	0.000	0.000
25	A	54	LEU	0	-0.002	0.008	27.771	0.001	0.001	0.000	0.000	0.000	0.000
26	A	55	LYS	1	0.957	0.970	30.742	0.033	0.033	0.000	0.000	0.000	0.000
27	A	56	GLU	-1	-0.850	-0.942	33.227	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	57	ALA	0	0.021	0.012	33.679	0.002	0.002	0.000	0.000	0.000	0.000
29	A	58	MET	0	-0.005	-0.009	31.615	0.000	0.000	0.000	0.000	0.000	0.000
30	A	59	LYS	1	0.827	0.927	36.519	0.027	0.027	0.000	0.000	0.000	0.000
31	A	60	LEU	0	0.025	0.017	38.346	0.001	0.001	0.000	0.000	0.000	0.000
32	A	61	ASN	0	0.019	0.014	36.864	0.003	0.003	0.000	0.000	0.000	0.000
33	A	62	ASN	0	0.004	-0.002	39.749	0.000	0.000	0.000	0.000	0.000	0.000
34	A	63	GLN	0	-0.027	-0.007	42.322	0.000	0.000	0.000	0.000	0.000	0.000
35	A	64	ALA	0	0.004	-0.006	43.434	0.001	0.001	0.000	0.000	0.000	0.000
36	A	65	MET	0	-0.002	-0.008	42.553	0.001	0.001	0.000	0.000	0.000	0.000
37	A	66	LYS	1	0.932	0.979	45.646	0.026	0.026	0.000	0.000	0.000	0.000
38	A	67	GLY	0	0.092	0.052	48.421	0.001	0.001	0.000	0.000	0.000	0.000
39	A	68	ARG	1	0.783	0.848	46.645	0.023	0.023	0.000	0.000	0.000	0.000
40	A	69	PHE	0	-0.004	0.004	49.504	0.000	0.000	0.000	0.000	0.000	0.000
41	A	70	GLU	-1	-0.934	-0.973	51.124	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	71	GLU	-1	-0.811	-0.871	51.823	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	72	LEU	0	-0.025	-0.017	50.665	0.000	0.000	0.000	0.000	0.000	0.000
44	A	73	SER	0	-0.023	-0.011	54.789	0.000	0.000	0.000	0.000	0.000	0.000
45	A	74	ALA	0	0.016	0.011	57.031	0.001	0.001	0.000	0.000	0.000	0.000
46	A	75	TRP	0	0.000	0.000	57.461	0.000	0.000	0.000	0.000	0.000	0.000
47	A	76	THR	0	-0.018	-0.016	58.415	0.001	0.001	0.000	0.000	0.000	0.000
48	A	77	GLU	-1	-0.910	-0.950	60.256	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	78	LYS	1	0.952	0.989	62.539	0.015	0.015	0.000	0.000	0.000	0.000
50	A	79	GLN	0	-0.043	-0.018	61.302	0.001	0.001	0.000	0.000	0.000	0.000
51	A	80	LYS	1	0.932	0.953	62.813	0.019	0.019	0.000	0.000	0.000	0.000
52	A	81	GLU	-1	-0.940	-0.956	66.033	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	82	GLU	-1	-0.878	-0.953	66.789	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	83	ARG	1	0.890	0.955	66.170	0.017	0.017	0.000	0.000	0.000	0.000
55	A	84	GLN	0	-0.010	-0.025	69.406	0.001	0.001	0.000	0.000	0.000	0.000
56	A	85	PHE	0	0.021	0.030	71.844	0.000	0.000	0.000	0.000	0.000	0.000
57	A	86	PHE	0	0.018	-0.002	69.630	0.000	0.000	0.000	0.000	0.000	0.000
58	A	87	GLU	-1	-0.991	-0.995	72.465	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	88	ILE	0	-0.004	-0.008	75.030	0.000	0.000	0.000	0.000	0.000	0.000
60	A	89	GLN	0	0.026	0.010	77.232	0.000	0.000	0.000	0.000	0.000	0.000
61	A	90	SER	0	-0.045	-0.017	77.031	0.000	0.000	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.928	0.946	77.510	0.013	0.013	0.000	0.000	0.000	0.000
63	A	92	GLU	-1	-0.883	-0.924	81.221	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	93	ALA	0	-0.046	-0.027	82.313	0.000	0.000	0.000	0.000	0.000	0.000
65	A	94	LYS	1	0.895	0.948	78.790	0.013	0.013	0.000	0.000	0.000	0.000
66	A	95	GLU	-1	-0.896	-0.949	84.804	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.974	0.986	86.335	0.009	0.009	0.000	0.000	0.000	0.000
68	A	97	LEU	0	-0.047	-0.017	86.994	0.000	0.000	0.000	0.000	0.000	0.000
69	A	98	MET	0	-0.025	-0.030	87.806	0.000	0.000	0.000	0.000	0.000	0.000
70	A	99	ALA	0	-0.032	0.011	91.006	0.000	0.000	0.000	0.000	0.000	0.000
71	A	100	LEU	0	-0.088	-0.051	92.314	0.000	0.000	0.000	0.000	0.000	0.000
72	A	101	SER	0	-0.002	0.024	94.580	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:PRO)