FMO DATABASE

FMODB ID: 4JZNN

Calculation Name: 3EOI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-989827.192927
FMO2-HF: Nuclear repulsion	942010.003783
FMO2-HF: Total energy	-47817.189144
FMO2-MP2: Total energy	-47957.962414

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: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.
2.773	-12.784	30.965	-6.879	-8.528	0.013

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 : 0.011 / 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	4	ARG	1	0.968	0.957	1.600	2.780	-12.998	30.965	-6.835	-8.352	0.013
4	A	5	THR	0	-0.031	-0.004	4.485	0.101	0.322	0.000	-0.044	-0.176	0.000
5	A	6	VAL	0	0.048	0.033	8.046	0.011	0.011	0.000	0.000	0.000	0.000
6	A	7	HIS	0	-0.014	-0.013	9.060	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.003	-0.004	13.631	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.017	0.010	13.844	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.070	0.033	18.049	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.053	0.022	21.601	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.030	0.032	19.429	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.931	-0.971	18.455	0.022	0.022	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.058	-0.036	22.056	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.002	-0.004	24.629	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.008	0.003	22.992	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.067	-0.046	25.261	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.007	0.001	27.050	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.084	0.049	28.140	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.837	-0.923	26.343	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.031	-0.020	29.798	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.005	0.003	32.504	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.872	0.949	28.095	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.025	-0.046	30.231	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.024	-0.001	35.197	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.022	0.004	37.639	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.037	0.034	37.647	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.034	-0.028	37.402	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.001	-0.012	40.922	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.876	-0.933	42.674	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.016	-0.009	43.133	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.037	-0.059	44.501	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.048	-0.008	47.040	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.010	-0.005	46.056	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	HIS	1	0.836	0.945	47.729	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.066	0.036	50.068	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.843	-0.937	51.792	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.807	0.901	44.020	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.827	0.902	47.436	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.015	0.003	49.499	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.013	0.006	48.731	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.011	0.013	46.673	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.025	0.017	42.835	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.012	-0.036	37.632	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.018	-0.002	40.193	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.008	-0.013	38.582	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.040	0.007	33.917	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.013	-0.007	36.429	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.024	-0.006	39.160	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.007	-0.006	36.374	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.029	0.032	37.207	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.036	-0.006	32.339	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.014	0.014	28.959	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.031	0.012	29.017	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.028	0.020	27.417	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.912	0.957	23.859	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.050	-0.043	24.905	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.050	0.057	27.244	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.056	-0.014	31.016	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.061	0.024	33.804	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.018	0.025	37.506	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.015	0.017	40.736	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.009	-0.013	44.350	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	GLN	0	0.017	-0.003	46.739	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.002	0.002	49.728	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.963	0.992	47.126	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.030	0.013	41.629	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.013	-0.004	40.618	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.023	0.004	35.856	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	TRP	0	0.025	-0.002	33.649	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.051	0.023	30.052	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.950	0.975	24.378	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.904	-0.951	29.505	0.027	0.027	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.892	0.944	24.290	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.073	0.035	27.248	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.036	0.008	28.805	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.008	0.006	28.847	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	MET	0	0.014	0.005	30.929	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.036	0.017	33.993	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.062	0.036	30.206	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.033	-0.013	32.165	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.020	-0.009	34.407	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.903	-0.938	32.089	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.062	-0.044	29.062	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.048	-0.020	34.751	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.019	0.027	38.182	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.939	-0.980	39.543	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.095	-0.056	41.311	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.027	-0.012	39.416	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.004	-0.001	41.409	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.038	-0.021	37.296	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.000	-0.002	40.372	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.948	0.976	37.738	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.001	0.011	38.252	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.883	-0.944	38.049	0.030	0.030	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.021	-0.013	39.637	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.040	0.011	40.884	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.800	0.895	42.658	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.041	0.033	42.675	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.015	-0.007	41.942	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.742	-0.887	43.268	0.014	0.014	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.009	-0.007	41.030	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	HIS	0	-0.030	-0.008	42.580	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.043	-0.019	43.823	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.923	0.965	44.678	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.944	0.968	47.361	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.050	0.035	46.206	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.065	-0.039	48.924	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.004	0.009	47.694	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.029	-0.026	48.669	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.014	0.008	42.222	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.031	-0.011	42.673	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.036	0.012	42.650	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.025	-0.014	38.894	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.041	-0.009	37.776	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.004	0.010	33.690	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.785	-0.895	36.301	0.028	0.028	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.045	-0.027	32.453	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.049	-0.011	32.739	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.024	0.013	33.201	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.051	-0.039	35.567	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	TRP	0	0.041	0.021	38.322	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.013	-0.019	40.594	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.026	0.044	43.755	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)