FMO DATABASE

FMODB ID: M3LLZ

Calculation Name: 3ENU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ENU

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YAE2

Base Structure: X-ray

Registration Date: 2023-03-14

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	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	113
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-939776.057755
FMO2-HF: Nuclear repulsion	894456.292176
FMO2-HF: Total energy	-45319.765579
FMO2-MP2: Total energy	-45452.112603

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:27:THR)

Summations of interaction energy for fragment #1(A:27:THR)

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.
-2.595	-0.357	-0.019	-0.934	-1.287	0.001

Interaction energy analysis for fragmet #1(A:27:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.019

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	29	GLU	-1	-0.917	-0.955	3.540	-3.529	-1.408	-0.018	-0.917	-1.187	0.001
4	A	30	VAL	0	-0.011	-0.009	6.008	0.289	0.289	0.000	0.000	0.000	0.000
5	A	31	PRO	0	-0.013	0.006	9.379	-0.125	-0.125	0.000	0.000	0.000	0.000
6	A	32	VAL	0	0.007	-0.004	10.915	0.169	0.169	0.000	0.000	0.000	0.000
7	A	33	LEU	0	-0.008	0.003	13.572	0.022	0.022	0.000	0.000	0.000	0.000
8	A	34	THR	0	-0.004	-0.011	15.780	0.009	0.009	0.000	0.000	0.000	0.000
9	A	35	PHE	0	0.003	0.012	18.447	0.005	0.005	0.000	0.000	0.000	0.000
10	A	36	VAL	0	-0.016	-0.011	17.604	0.002	0.002	0.000	0.000	0.000	0.000
11	A	37	PRO	0	0.031	0.010	21.044	0.018	0.018	0.000	0.000	0.000	0.000
12	A	38	VAL	0	0.071	0.025	22.320	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	39	GLN	0	0.022	0.001	23.340	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	40	VAL	0	0.020	0.011	17.649	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	41	SER	0	0.051	0.023	18.482	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	42	ALA	0	-0.011	0.003	19.434	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	43	GLU	-1	-0.799	-0.887	17.136	-0.230	-0.230	0.000	0.000	0.000	0.000
18	A	44	LEU	0	-0.025	-0.018	13.144	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	45	GLU	-1	-0.829	-0.898	16.047	-0.235	-0.235	0.000	0.000	0.000	0.000
20	A	46	ASN	0	-0.058	-0.031	18.676	0.038	0.038	0.000	0.000	0.000	0.000
21	A	47	ARG	1	0.904	0.939	11.984	0.389	0.389	0.000	0.000	0.000	0.000
22	A	48	GLY	0	-0.026	-0.005	15.427	0.027	0.027	0.000	0.000	0.000	0.000
23	A	49	CYS	0	-0.043	-0.001	8.218	-0.155	-0.155	0.000	0.000	0.000	0.000
24	A	50	TRP	0	0.027	0.015	12.979	-0.122	-0.122	0.000	0.000	0.000	0.000
25	A	51	VAL	0	0.026	0.010	15.288	0.074	0.074	0.000	0.000	0.000	0.000
26	A	52	LYS	1	0.781	0.883	17.811	0.199	0.199	0.000	0.000	0.000	0.000
27	A	53	PHE	0	0.024	0.003	17.961	0.034	0.034	0.000	0.000	0.000	0.000
28	A	54	PHE	0	0.019	-0.005	22.832	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	55	ASP	-1	-0.780	-0.871	26.533	-0.143	-0.143	0.000	0.000	0.000	0.000
30	A	56	LYS	1	0.917	0.966	29.111	0.118	0.118	0.000	0.000	0.000	0.000
31	A	57	LYS	1	0.963	0.986	30.483	0.068	0.068	0.000	0.000	0.000	0.000
32	A	58	ASN	0	-0.055	-0.049	31.672	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	59	PHE	0	0.004	-0.004	26.898	0.007	0.007	0.000	0.000	0.000	0.000
34	A	60	GLN	0	-0.048	0.000	29.548	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	61	GLY	0	-0.002	-0.013	30.624	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.921	-0.949	28.161	-0.186	-0.186	0.000	0.000	0.000	0.000
37	A	63	SER	0	0.010	-0.025	24.022	0.000	0.000	0.000	0.000	0.000	0.000
38	A	64	LEU	0	-0.015	0.024	19.415	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	65	PHE	0	-0.008	-0.021	16.305	0.008	0.008	0.000	0.000	0.000	0.000
40	A	66	LEU	0	0.001	0.003	14.225	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	67	SER	0	0.018	0.000	11.596	0.136	0.136	0.000	0.000	0.000	0.000
42	A	68	GLY	0	-0.022	0.011	9.402	-0.114	-0.114	0.000	0.000	0.000	0.000
43	A	69	PRO	0	-0.010	-0.031	4.574	0.161	0.278	-0.001	-0.017	-0.100	0.000
44	A	70	ALA	0	-0.002	-0.008	7.008	-0.583	-0.583	0.000	0.000	0.000	0.000
45	A	71	THR	0	0.026	0.026	7.885	0.506	0.506	0.000	0.000	0.000	0.000
46	A	72	LEU	0	0.031	0.010	10.185	-0.105	-0.105	0.000	0.000	0.000	0.000
47	A	73	PRO	0	-0.005	0.014	12.887	0.119	0.119	0.000	0.000	0.000	0.000
48	A	74	ARG	1	0.971	0.954	15.353	0.334	0.334	0.000	0.000	0.000	0.000
49	A	75	LEU	0	-0.007	0.026	17.715	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	76	ILE	0	0.017	0.009	18.901	0.034	0.034	0.000	0.000	0.000	0.000
51	A	77	GLY	0	-0.013	-0.013	18.636	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	78	PRO	0	-0.007	-0.010	18.440	0.037	0.037	0.000	0.000	0.000	0.000
53	A	79	PHE	0	-0.042	-0.040	21.325	0.011	0.011	0.000	0.000	0.000	0.000
54	A	80	GLY	0	0.025	0.016	24.588	0.016	0.016	0.000	0.000	0.000	0.000
55	A	81	TYR	0	-0.024	0.016	21.092	0.009	0.009	0.000	0.000	0.000	0.000
56	A	82	ASP	-1	-0.851	-0.940	23.150	-0.247	-0.247	0.000	0.000	0.000	0.000
57	A	83	TRP	0	-0.054	-0.033	17.882	0.020	0.020	0.000	0.000	0.000	0.000
58	A	84	GLU	-1	-0.719	-0.816	23.615	-0.192	-0.192	0.000	0.000	0.000	0.000
59	A	85	ASN	0	-0.080	-0.061	25.418	0.018	0.018	0.000	0.000	0.000	0.000
60	A	86	LYS	1	0.844	0.918	26.467	0.171	0.171	0.000	0.000	0.000	0.000
61	A	87	VAL	0	-0.013	0.008	22.906	0.008	0.008	0.000	0.000	0.000	0.000
62	A	88	ARG	1	0.878	0.922	26.377	0.137	0.137	0.000	0.000	0.000	0.000
63	A	89	SER	0	-0.075	-0.026	27.371	0.015	0.015	0.000	0.000	0.000	0.000
64	A	90	VAL	0	0.025	0.018	21.078	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	91	LYS	1	0.886	0.946	22.577	0.153	0.153	0.000	0.000	0.000	0.000
66	A	92	VAL	0	0.018	0.013	16.964	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	93	GLY	0	0.017	0.019	17.579	0.028	0.028	0.000	0.000	0.000	0.000
68	A	94	PRO	0	-0.023	-0.028	17.839	0.026	0.026	0.000	0.000	0.000	0.000
69	A	95	ARG	1	0.868	0.928	13.860	0.163	0.163	0.000	0.000	0.000	0.000
70	A	96	ALA	0	0.021	0.013	12.838	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	97	ASN	0	-0.046	-0.021	12.946	0.123	0.123	0.000	0.000	0.000	0.000
72	A	98	LEU	0	-0.017	-0.008	13.347	-0.076	-0.076	0.000	0.000	0.000	0.000
73	A	99	THR	0	0.043	0.034	14.766	0.060	0.060	0.000	0.000	0.000	0.000
74	A	100	ILE	0	-0.059	-0.023	15.987	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	101	PHE	0	0.050	0.000	14.279	0.032	0.032	0.000	0.000	0.000	0.000
76	A	102	ASP	-1	-0.876	-0.946	19.736	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	103	ASN	0	-0.024	-0.007	21.938	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	104	HIS	0	0.046	0.042	19.653	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	105	ASN	0	-0.110	-0.093	15.976	0.037	0.037	0.000	0.000	0.000	0.000
80	A	106	TYR	0	-0.001	-0.019	11.160	0.035	0.035	0.000	0.000	0.000	0.000
81	A	107	ARG	1	0.845	0.928	16.384	0.118	0.118	0.000	0.000	0.000	0.000
82	A	108	ASP	-1	-0.823	-0.910	19.751	-0.063	-0.063	0.000	0.000	0.000	0.000
83	A	109	GLU	-1	-0.824	-0.895	21.343	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	110	ASP	-1	-0.901	-0.960	18.895	0.023	0.023	0.000	0.000	0.000	0.000
85	A	111	LYS	1	0.802	0.913	20.291	0.026	0.026	0.000	0.000	0.000	0.000
86	A	112	PHE	0	0.014	0.013	15.691	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	113	LEU	0	-0.057	-0.028	18.700	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	114	ASP	-1	-0.770	-0.884	18.068	0.066	0.066	0.000	0.000	0.000	0.000
89	A	115	ALA	0	-0.002	-0.013	17.108	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	116	GLY	0	-0.064	-0.030	18.579	0.016	0.016	0.000	0.000	0.000	0.000
91	A	117	ALA	0	-0.036	-0.002	21.007	0.000	0.000	0.000	0.000	0.000	0.000
92	A	118	ASN	0	0.000	0.002	22.784	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	119	VAL	0	0.030	0.029	24.673	0.015	0.015	0.000	0.000	0.000	0.000
94	A	120	ALA	0	0.014	-0.006	26.893	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	121	ASN	0	0.002	-0.022	30.054	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	122	LEU	0	0.003	0.018	24.141	0.009	0.009	0.000	0.000	0.000	0.000
97	A	123	SER	0	0.048	0.012	28.297	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	124	LYS	1	0.914	0.946	30.202	0.060	0.060	0.000	0.000	0.000	0.000
99	A	125	GLU	-1	-0.989	-0.989	31.097	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	126	MET	0	-0.071	-0.031	31.196	0.006	0.006	0.000	0.000	0.000	0.000
101	A	127	GLY	0	0.011	0.014	30.202	0.003	0.003	0.000	0.000	0.000	0.000
102	A	128	PHE	0	-0.037	-0.037	24.100	0.002	0.002	0.000	0.000	0.000	0.000
103	A	129	PHE	0	0.026	0.021	22.061	0.005	0.005	0.000	0.000	0.000	0.000
104	A	130	ASP	-1	-0.812	-0.903	27.254	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	131	ASN	0	-0.030	-0.027	26.291	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	132	PHE	0	0.014	0.033	19.045	0.005	0.005	0.000	0.000	0.000	0.000
107	A	133	ARG	1	0.812	0.873	21.467	0.154	0.154	0.000	0.000	0.000	0.000
108	A	134	SER	0	-0.062	-0.029	16.147	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	135	MET	0	-0.020	-0.001	13.929	0.058	0.058	0.000	0.000	0.000	0.000
110	A	136	VAL	0	0.015	0.009	9.430	-0.120	-0.120	0.000	0.000	0.000	0.000
111	A	137	LEU	0	-0.019	0.004	10.847	0.139	0.139	0.000	0.000	0.000	0.000
112	A	138	ASN	0	0.036	0.002	8.538	-0.222	-0.222	0.000	0.000	0.000	0.000
113	A	140	ILE	0	-0.008	0.005	9.337	0.181	0.181	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:THR)