FMO DATABASE

FMODB ID: YV862

Calculation Name: 3EOI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EOI

Chain ID: A

ChEMBL ID:

UniProt ID: Q68JC9

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	123
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-990641.06126
FMO2-HF: Nuclear repulsion	942822.837191
FMO2-HF: Total energy	-47818.22407
FMO2-MP2: Total energy	-47958.806195

3D Structure Molmil

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:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-3.491	0.185	1.228	-1.507	-3.397	0.009

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.000

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	4	ARG	1	0.953	0.974	2.153	-3.427	0.101	1.229	-1.498	-3.259	0.009
4	A	5	THR	0	-0.015	-0.013	5.330	0.091	0.239	-0.001	-0.009	-0.138	0.000
5	A	6	VAL	0	0.024	0.021	8.837	0.043	0.043	0.000	0.000	0.000	0.000
6	A	7	HIS	0	0.015	0.005	9.172	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.028	0.000	13.672	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.006	0.004	14.629	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.016	-0.023	18.584	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.044	0.020	22.127	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.040	0.034	20.819	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.850	-0.915	20.730	0.064	0.064	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.033	-0.022	23.302	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.012	0.005	25.860	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.028	-0.024	23.673	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.085	-0.061	26.237	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.027	0.014	28.065	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.076	0.041	28.973	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.822	-0.877	27.242	0.006	0.006	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.055	-0.024	30.727	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.050	0.019	33.404	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.842	0.933	29.573	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.033	-0.055	30.777	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.030	-0.001	35.982	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.036	0.011	38.663	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.024	0.024	38.348	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.022	-0.031	38.050	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.053	-0.041	41.733	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.814	-0.906	43.732	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.014	0.003	44.031	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.024	-0.038	45.083	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.037	0.002	47.893	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.036	-0.027	46.434	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	HIS	1	0.800	0.895	48.924	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.054	0.027	50.688	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.776	-0.880	52.753	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.787	0.876	44.848	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.850	0.913	48.879	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.012	-0.008	50.581	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.013	0.002	50.052	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.009	0.017	47.876	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.052	0.035	43.799	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.008	-0.031	38.776	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.011	0.010	40.917	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.005	-0.022	39.440	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.023	-0.016	34.856	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.021	-0.004	37.331	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.014	0.003	40.212	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.020	-0.005	37.257	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.036	0.032	38.270	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.010	0.001	33.103	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.028	0.024	29.933	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.026	0.020	30.188	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.028	0.019	28.065	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.922	0.951	24.672	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.052	-0.044	26.063	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.048	0.055	28.207	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.063	-0.025	32.032	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.062	0.034	34.853	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.009	0.008	38.634	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.003	0.026	41.968	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.016	-0.021	45.531	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	GLN	0	0.031	0.002	47.959	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.024	0.010	51.292	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.897	0.972	48.002	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.011	0.006	42.770	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.012	-0.003	42.055	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.031	-0.004	37.052	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	TRP	0	0.031	0.010	34.910	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.054	0.022	31.072	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.934	0.973	26.053	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.814	-0.884	30.669	0.038	0.038	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.879	0.928	23.065	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.026	0.016	27.574	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.047	0.015	29.176	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.025	-0.002	29.738	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	MET	0	0.034	0.009	31.674	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.012	0.015	34.496	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.034	0.016	31.212	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.016	-0.010	33.217	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.021	0.017	35.462	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.829	-0.912	32.896	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.092	-0.056	30.518	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.046	-0.039	35.939	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.001	0.023	39.461	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.942	-0.985	40.803	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.073	-0.042	42.446	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.014	-0.010	40.186	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.010	-0.005	42.115	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.027	-0.017	38.311	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.023	-0.011	41.333	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.753	0.823	37.103	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.027	-0.004	38.745	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.809	-0.886	38.545	0.043	0.043	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.023	-0.026	39.274	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.003	0.004	41.226	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.789	0.894	42.966	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.064	0.040	43.352	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.042	-0.016	42.415	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.739	-0.874	43.771	0.022	0.022	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.006	-0.019	41.310	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	HIS	0	-0.036	-0.003	43.099	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.009	0.013	44.155	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.866	0.925	45.002	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.971	0.975	47.715	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.047	0.033	46.849	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.040	-0.021	49.391	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.030	-0.022	48.741	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.018	-0.015	49.131	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.031	0.023	42.783	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.003	-0.005	43.904	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.014	0.002	43.393	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.018	-0.005	40.141	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.038	-0.005	38.789	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.023	-0.004	34.514	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.743	-0.884	36.505	0.043	0.043	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.026	-0.005	32.915	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.050	-0.015	33.477	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.043	0.027	33.763	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.045	-0.036	36.496	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	TRP	0	0.073	0.036	39.263	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.009	-0.012	41.639	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.016	0.045	44.934	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:2:LEU)