FMO DATABASE

FMODB ID: 85K1Y

Calculation Name: 4E0Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E0Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VCY3

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1132908.000362
FMO2-HF: Nuclear repulsion	1081277.138726
FMO2-HF: Total energy	-51630.861636
FMO2-MP2: Total energy	-51781.969077

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:51:SER)

Summations of interaction energy for fragment #1(A:51:SER)

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.
-16.61	-15.705	6.76	-3.809	-3.857	0.031

Interaction energy analysis for fragmet #1(A:51:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.008

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	53	THR	0	0.014	0.009	3.894	-0.511	1.093	-0.019	-0.834	-0.752	0.001
4	A	54	ILE	0	0.002	-0.004	7.144	0.180	0.180	0.000	0.000	0.000	0.000
5	A	55	SER	0	-0.033	-0.017	9.870	0.095	0.095	0.000	0.000	0.000	0.000
6	A	56	LEU	0	0.031	0.002	13.503	0.029	0.029	0.000	0.000	0.000	0.000
7	A	57	HIS	0	-0.008	-0.017	15.367	0.056	0.056	0.000	0.000	0.000	0.000
8	A	58	PRO	0	0.029	-0.004	19.080	0.011	0.011	0.000	0.000	0.000	0.000
9	A	59	LEU	0	0.010	0.024	21.505	0.011	0.011	0.000	0.000	0.000	0.000
10	A	60	VAL	0	-0.011	0.008	17.795	0.013	0.013	0.000	0.000	0.000	0.000
11	A	61	ILE	0	0.016	0.002	18.085	0.009	0.009	0.000	0.000	0.000	0.000
12	A	62	MET	0	0.008	0.006	21.157	0.014	0.014	0.000	0.000	0.000	0.000
13	A	63	ASN	0	0.010	-0.008	23.491	0.015	0.015	0.000	0.000	0.000	0.000
14	A	64	ILE	0	-0.011	-0.001	19.176	0.009	0.009	0.000	0.000	0.000	0.000
15	A	65	SER	0	0.027	0.014	23.442	0.010	0.010	0.000	0.000	0.000	0.000
16	A	66	GLU	-1	-0.928	-0.952	25.507	-0.068	-0.068	0.000	0.000	0.000	0.000
17	A	67	HIS	0	0.009	0.022	25.932	0.001	0.001	0.000	0.000	0.000	0.000
18	A	68	TRP	0	-0.004	0.003	25.974	0.006	0.006	0.000	0.000	0.000	0.000
19	A	69	THR	0	0.017	-0.001	27.959	0.008	0.008	0.000	0.000	0.000	0.000
20	A	70	ARG	1	0.724	0.839	30.018	0.073	0.073	0.000	0.000	0.000	0.000
21	A	71	PHE	0	0.008	0.017	30.347	0.003	0.003	0.000	0.000	0.000	0.000
22	A	72	ARG	1	0.837	0.898	32.287	0.045	0.045	0.000	0.000	0.000	0.000
23	A	73	ALA	0	0.070	0.057	32.068	0.002	0.002	0.000	0.000	0.000	0.000
24	A	74	GLN	0	-0.069	-0.039	34.035	0.001	0.001	0.000	0.000	0.000	0.000
25	A	75	HIS	0	-0.018	-0.019	36.453	0.001	0.001	0.000	0.000	0.000	0.000
26	A	76	GLY	0	0.022	0.009	35.896	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	77	GLU	-1	-0.811	-0.872	30.199	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	78	PRO	0	-0.031	0.009	30.916	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	79	ARG	1	0.815	0.873	29.294	0.025	0.025	0.000	0.000	0.000	0.000
30	A	80	GLN	0	-0.052	-0.011	23.150	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	81	VAL	0	-0.018	0.016	24.228	0.004	0.004	0.000	0.000	0.000	0.000
32	A	82	TYR	0	0.059	0.013	22.200	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	83	GLY	0	0.053	-0.001	21.743	0.004	0.004	0.000	0.000	0.000	0.000
34	A	84	ALA	0	-0.017	0.009	19.990	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	85	LEU	0	-0.008	-0.007	14.743	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	86	ILE	0	-0.013	-0.009	18.343	0.012	0.012	0.000	0.000	0.000	0.000
37	A	87	GLY	0	0.017	-0.004	16.980	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	88	LYS	1	0.885	0.953	16.299	0.302	0.302	0.000	0.000	0.000	0.000
39	A	89	GLN	0	0.038	0.019	11.473	-0.104	-0.104	0.000	0.000	0.000	0.000
40	A	90	LYS	1	0.911	0.943	12.015	0.406	0.406	0.000	0.000	0.000	0.000
41	A	91	GLY	0	0.030	0.024	9.617	-0.191	-0.191	0.000	0.000	0.000	0.000
42	A	92	ARG	1	0.919	0.954	2.146	-15.721	-16.420	6.779	-2.975	-3.105	0.030
43	A	93	ASN	0	0.020	0.029	6.640	-0.964	-0.964	0.000	0.000	0.000	0.000
44	A	94	ILE	0	0.035	0.001	7.959	0.246	0.246	0.000	0.000	0.000	0.000
45	A	95	GLU	-1	-0.808	-0.864	11.319	-0.376	-0.376	0.000	0.000	0.000	0.000
46	A	96	ILE	0	0.002	-0.005	11.858	0.043	0.043	0.000	0.000	0.000	0.000
47	A	97	MET	0	0.000	0.003	15.946	0.002	0.002	0.000	0.000	0.000	0.000
48	A	98	ASN	0	0.045	0.020	19.687	0.018	0.018	0.000	0.000	0.000	0.000
49	A	99	SER	0	0.015	0.008	20.379	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	100	PHE	0	-0.039	-0.017	22.242	0.009	0.009	0.000	0.000	0.000	0.000
51	A	101	GLU	-1	-0.761	-0.840	24.215	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	102	LEU	0	-0.043	-0.024	23.042	0.005	0.005	0.000	0.000	0.000	0.000
53	A	103	LYS	1	0.779	0.890	26.934	0.032	0.032	0.000	0.000	0.000	0.000
54	A	104	THR	0	0.012	0.003	28.343	0.001	0.001	0.000	0.000	0.000	0.000
55	A	105	ASP	-1	-0.791	-0.884	31.080	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	106	VAL	0	0.002	0.005	32.894	0.001	0.001	0.000	0.000	0.000	0.000
57	A	107	ILE	0	-0.023	-0.016	34.573	0.001	0.001	0.000	0.000	0.000	0.000
58	A	108	GLY	0	-0.013	-0.007	35.956	0.001	0.001	0.000	0.000	0.000	0.000
59	A	109	ASP	-1	-0.876	-0.930	34.775	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	110	GLU	-1	-0.901	-0.944	30.353	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	111	THR	0	-0.076	-0.075	28.592	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	112	VAL	0	0.004	0.022	28.893	0.000	0.000	0.000	0.000	0.000	0.000
63	A	113	ILE	0	0.007	-0.010	25.205	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	114	ASN	0	-0.061	-0.041	28.695	0.003	0.003	0.000	0.000	0.000	0.000
65	A	115	LYS	1	0.933	0.947	29.005	0.002	0.002	0.000	0.000	0.000	0.000
66	A	116	ASP	-1	-0.882	-0.941	29.938	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	117	TYR	0	-0.066	-0.034	28.869	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	118	TYR	0	-0.016	-0.045	22.648	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	119	ASN	0	0.006	0.009	27.812	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	120	LYS	1	0.989	0.998	29.342	0.034	0.034	0.000	0.000	0.000	0.000
71	A	121	LYS	1	0.865	0.936	27.855	0.062	0.062	0.000	0.000	0.000	0.000
72	A	122	GLU	-1	-0.766	-0.854	22.857	-0.069	-0.069	0.000	0.000	0.000	0.000
73	A	123	GLN	0	-0.023	-0.014	26.510	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	124	GLN	0	0.026	0.015	29.545	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	125	TYR	0	-0.023	-0.024	24.493	0.001	0.001	0.000	0.000	0.000	0.000
76	A	126	LYS	1	0.832	0.912	23.276	0.100	0.100	0.000	0.000	0.000	0.000
77	A	127	GLN	0	-0.044	-0.034	26.999	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	128	VAL	0	-0.028	0.005	29.438	0.001	0.001	0.000	0.000	0.000	0.000
79	A	129	PHE	0	-0.011	-0.012	24.830	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	130	SER	0	0.007	0.009	25.077	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	131	ASP	-1	-0.907	-0.970	23.595	-0.159	-0.159	0.000	0.000	0.000	0.000
82	A	132	LEU	0	-0.063	-0.020	20.329	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	133	ASP	-1	-0.803	-0.895	19.241	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	134	PHE	0	0.004	0.008	17.284	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	135	ILE	0	-0.036	-0.022	13.673	0.009	0.009	0.000	0.000	0.000	0.000
86	A	136	GLY	0	0.018	0.000	13.600	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	137	TRP	0	0.003	0.014	15.387	0.000	0.000	0.000	0.000	0.000	0.000
88	A	138	TYR	0	-0.049	-0.035	16.057	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	139	THR	0	-0.028	-0.030	18.351	0.021	0.021	0.000	0.000	0.000	0.000
90	A	140	THR	0	0.006	-0.017	19.546	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	141	GLY	0	0.104	0.041	22.176	0.007	0.007	0.000	0.000	0.000	0.000
92	A	142	ASP	-1	-0.947	-0.986	24.677	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	150	LYS	1	0.988	0.984	32.162	0.008	0.008	0.000	0.000	0.000	0.000
94	A	151	ILE	0	0.048	0.022	27.846	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	152	GLN	0	0.066	0.026	25.108	0.000	0.000	0.000	0.000	0.000	0.000
96	A	153	ARG	1	0.956	0.968	28.567	0.014	0.014	0.000	0.000	0.000	0.000
97	A	154	GLN	0	0.005	0.012	31.377	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	155	ILE	0	0.024	0.008	24.921	0.000	0.000	0.000	0.000	0.000	0.000
99	A	156	ALA	0	0.014	0.012	28.155	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	157	ALA	0	-0.024	-0.009	29.080	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	158	ILE	0	-0.055	-0.028	28.475	0.000	0.000	0.000	0.000	0.000	0.000
102	A	159	ASN	0	-0.038	-0.010	28.290	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	160	GLU	-1	-0.907	-0.941	24.696	-0.087	-0.087	0.000	0.000	0.000	0.000
104	A	161	CYS	0	-0.075	-0.018	23.592	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	162	PRO	0	0.021	-0.002	17.970	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	163	ILE	0	0.024	0.034	17.057	0.007	0.007	0.000	0.000	0.000	0.000
107	A	164	MET	0	-0.034	0.002	14.541	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	165	LEU	0	0.011	-0.017	12.558	0.010	0.010	0.000	0.000	0.000	0.000
109	A	166	GLN	0	-0.014	-0.003	11.830	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	167	LEU	0	0.017	-0.008	8.639	0.013	0.013	0.000	0.000	0.000	0.000
111	A	168	ASN	0	-0.064	-0.037	9.367	0.058	0.058	0.000	0.000	0.000	0.000
112	A	169	PRO	0	0.023	0.034	12.116	0.070	0.070	0.000	0.000	0.000	0.000
113	A	170	LEU	0	0.013	-0.011	12.928	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	171	SER	0	-0.014	-0.003	15.832	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	172	ARG	1	0.836	0.916	18.785	0.056	0.056	0.000	0.000	0.000	0.000
116	A	173	SER	0	-0.012	-0.013	20.698	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	174	VAL	0	0.062	0.033	22.524	0.003	0.003	0.000	0.000	0.000	0.000
118	A	175	ASP	-1	-0.853	-0.904	24.124	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	176	HIS	0	0.039	0.007	24.162	0.008	0.008	0.000	0.000	0.000	0.000
120	A	177	LEU	0	-0.002	0.008	19.420	0.003	0.003	0.000	0.000	0.000	0.000
121	A	178	PRO	0	0.045	0.009	21.394	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	179	LEU	0	0.035	0.032	21.992	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	180	LYS	1	0.813	0.890	18.987	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	181	LEU	0	-0.053	-0.010	16.692	0.001	0.001	0.000	0.000	0.000	0.000
125	A	182	PHE	0	0.026	-0.008	17.189	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	183	GLU	-1	-0.927	-0.927	19.063	0.032	0.032	0.000	0.000	0.000	0.000
127	A	184	SER	0	-0.130	-0.072	13.805	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:SER)