FMO DATABASE

FMODB ID: 17VQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1130027.221183
FMO2-HF: Nuclear repulsion	1078397.436206
FMO2-HF: Total energy	-51629.784977
FMO2-MP2: Total energy	-51780.954637

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.
-4.283	-1.864	-0.025	-1.067	-1.325	0.001

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 : -0.030 / q_NPA : -0.023

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	-0.009	-0.002	3.811	-1.028	0.833	-0.031	-0.932	-0.897	0.001
4	A	54	ILE	0	0.014	0.013	6.955	-0.092	-0.092	0.000	0.000	0.000	0.000
5	A	55	SER	0	-0.027	-0.004	9.810	0.025	0.025	0.000	0.000	0.000	0.000
6	A	56	LEU	0	0.024	-0.005	13.219	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	57	HIS	0	-0.018	-0.004	15.526	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	58	PRO	0	0.063	0.012	19.237	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	59	LEU	0	0.012	0.019	21.777	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	60	VAL	0	0.003	0.017	18.047	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	61	ILE	0	0.006	0.002	18.339	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	62	MET	0	-0.021	-0.007	21.248	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	63	ASN	0	0.022	0.004	23.500	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	64	ILE	0	-0.026	-0.015	19.114	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	65	SER	0	0.027	0.014	23.350	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	66	GLU	-1	-0.924	-0.972	25.357	0.013	0.013	0.000	0.000	0.000	0.000
17	A	67	HIS	0	-0.032	0.011	25.862	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	68	TRP	0	-0.032	-0.019	25.632	0.000	0.000	0.000	0.000	0.000	0.000
19	A	69	THR	0	0.044	0.035	27.657	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	70	ARG	1	0.757	0.859	30.561	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	71	PHE	0	0.020	-0.004	30.710	0.001	0.001	0.000	0.000	0.000	0.000
22	A	72	ARG	1	0.838	0.921	32.693	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	73	ALA	0	0.060	0.040	32.410	0.001	0.001	0.000	0.000	0.000	0.000
24	A	74	GLN	0	-0.058	-0.030	34.350	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	75	HIS	0	-0.013	-0.023	36.302	0.000	0.000	0.000	0.000	0.000	0.000
26	A	76	GLY	0	-0.041	-0.024	35.951	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	77	GLU	-1	-0.835	-0.890	30.491	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	78	PRO	0	-0.026	0.035	30.824	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	79	ARG	1	0.879	0.905	29.229	0.008	0.008	0.000	0.000	0.000	0.000
30	A	80	GLN	0	-0.009	0.029	22.585	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	81	VAL	0	-0.001	0.021	24.029	0.003	0.003	0.000	0.000	0.000	0.000
32	A	82	TYR	0	0.056	0.043	21.950	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	83	GLY	0	0.063	-0.007	21.653	0.002	0.002	0.000	0.000	0.000	0.000
34	A	84	ALA	0	-0.023	0.003	20.346	0.000	0.000	0.000	0.000	0.000	0.000
35	A	85	LEU	0	-0.007	-0.008	14.739	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	86	ILE	0	-0.014	-0.019	18.617	0.008	0.008	0.000	0.000	0.000	0.000
37	A	87	GLY	0	0.019	-0.004	17.377	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	88	LYS	1	0.952	0.996	16.622	-0.104	-0.104	0.000	0.000	0.000	0.000
39	A	89	GLN	0	0.037	0.012	11.895	0.031	0.031	0.000	0.000	0.000	0.000
40	A	90	LYS	1	0.928	0.959	12.519	-0.173	-0.173	0.000	0.000	0.000	0.000
41	A	91	GLY	0	0.025	0.027	9.913	0.030	0.030	0.000	0.000	0.000	0.000
42	A	92	ARG	1	0.938	0.967	3.773	-3.209	-2.651	0.006	-0.135	-0.428	0.000
43	A	93	ASN	0	0.012	0.012	7.010	0.105	0.105	0.000	0.000	0.000	0.000
44	A	94	ILE	0	0.030	0.010	8.324	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	95	GLU	-1	-0.875	-0.940	11.386	0.114	0.114	0.000	0.000	0.000	0.000
46	A	96	ILE	0	0.011	0.006	12.221	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	97	MET	0	-0.002	-0.007	16.037	0.000	0.000	0.000	0.000	0.000	0.000
48	A	98	ASN	0	0.037	0.004	19.752	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	99	SER	0	-0.010	0.005	20.294	0.002	0.002	0.000	0.000	0.000	0.000
50	A	100	PHE	0	-0.027	0.003	22.316	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	101	GLU	-1	-0.768	-0.858	24.311	0.014	0.014	0.000	0.000	0.000	0.000
52	A	102	LEU	0	-0.038	-0.016	23.169	0.003	0.003	0.000	0.000	0.000	0.000
53	A	103	LYS	1	0.903	0.949	27.213	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	104	THR	0	-0.031	-0.015	28.349	0.002	0.002	0.000	0.000	0.000	0.000
55	A	105	ASP	-1	-0.896	-0.945	31.184	0.014	0.014	0.000	0.000	0.000	0.000
56	A	106	VAL	0	-0.003	-0.005	33.348	0.000	0.000	0.000	0.000	0.000	0.000
57	A	107	ILE	0	-0.016	-0.008	34.815	0.000	0.000	0.000	0.000	0.000	0.000
58	A	108	GLY	0	0.006	-0.007	35.869	0.000	0.000	0.000	0.000	0.000	0.000
59	A	109	ASP	-1	-0.879	-0.931	34.940	0.000	0.000	0.000	0.000	0.000	0.000
60	A	110	GLU	-1	-0.938	-0.956	31.018	0.012	0.012	0.000	0.000	0.000	0.000
61	A	111	THR	0	-0.071	-0.067	28.486	0.001	0.001	0.000	0.000	0.000	0.000
62	A	112	VAL	0	0.006	0.009	29.259	0.002	0.002	0.000	0.000	0.000	0.000
63	A	113	ILE	0	-0.022	-0.016	25.486	0.000	0.000	0.000	0.000	0.000	0.000
64	A	114	ASN	0	0.008	0.008	28.924	0.003	0.003	0.000	0.000	0.000	0.000
65	A	115	LYS	1	0.980	0.975	29.369	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	116	ASP	-1	-0.877	-0.936	30.518	0.027	0.027	0.000	0.000	0.000	0.000
67	A	117	TYR	0	-0.061	-0.040	29.961	0.001	0.001	0.000	0.000	0.000	0.000
68	A	118	TYR	0	0.000	-0.018	23.257	0.000	0.000	0.000	0.000	0.000	0.000
69	A	119	ASN	0	0.051	0.027	28.164	0.006	0.006	0.000	0.000	0.000	0.000
70	A	120	LYS	1	0.955	0.985	29.765	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	121	LYS	1	0.851	0.931	28.548	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	122	GLU	-1	-0.799	-0.890	24.318	0.061	0.061	0.000	0.000	0.000	0.000
73	A	123	GLN	0	-0.039	-0.024	27.215	0.002	0.002	0.000	0.000	0.000	0.000
74	A	124	GLN	0	0.015	-0.001	30.063	0.001	0.001	0.000	0.000	0.000	0.000
75	A	125	TYR	0	0.007	-0.003	25.696	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	126	LYS	1	0.876	0.966	24.263	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	127	GLN	0	-0.056	-0.042	27.587	0.000	0.000	0.000	0.000	0.000	0.000
78	A	128	VAL	0	-0.039	-0.012	29.747	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	129	PHE	0	-0.019	-0.011	25.305	0.000	0.000	0.000	0.000	0.000	0.000
80	A	130	SER	0	0.021	0.014	25.793	0.005	0.005	0.000	0.000	0.000	0.000
81	A	131	ASP	-1	-0.946	-0.975	23.900	0.072	0.072	0.000	0.000	0.000	0.000
82	A	132	LEU	0	-0.076	-0.029	20.652	0.010	0.010	0.000	0.000	0.000	0.000
83	A	133	ASP	-1	-0.900	-0.955	19.371	0.089	0.089	0.000	0.000	0.000	0.000
84	A	134	PHE	0	0.030	0.007	17.714	0.001	0.001	0.000	0.000	0.000	0.000
85	A	135	ILE	0	-0.046	-0.021	14.106	0.012	0.012	0.000	0.000	0.000	0.000
86	A	136	GLY	0	0.019	-0.001	14.178	0.009	0.009	0.000	0.000	0.000	0.000
87	A	137	TRP	0	-0.013	0.007	15.690	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	138	TYR	0	-0.069	-0.027	16.085	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	139	THR	0	-0.027	-0.064	18.232	0.007	0.007	0.000	0.000	0.000	0.000
90	A	140	THR	0	-0.015	-0.022	19.457	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	141	GLY	0	0.110	0.045	21.967	0.005	0.005	0.000	0.000	0.000	0.000
92	A	142	ASP	-1	-0.952	-0.991	24.399	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	150	LYS	1	0.958	0.967	31.474	0.023	0.023	0.000	0.000	0.000	0.000
94	A	151	ILE	0	0.069	0.030	27.159	0.002	0.002	0.000	0.000	0.000	0.000
95	A	152	GLN	0	0.065	0.030	25.357	0.003	0.003	0.000	0.000	0.000	0.000
96	A	153	ARG	1	0.952	0.965	28.163	0.018	0.018	0.000	0.000	0.000	0.000
97	A	154	GLN	0	0.016	0.008	31.301	0.001	0.001	0.000	0.000	0.000	0.000
98	A	155	ILE	0	0.032	0.018	24.514	0.001	0.001	0.000	0.000	0.000	0.000
99	A	156	ALA	0	0.035	0.015	27.503	0.001	0.001	0.000	0.000	0.000	0.000
100	A	157	ALA	0	-0.038	-0.003	28.365	0.002	0.002	0.000	0.000	0.000	0.000
101	A	158	ILE	0	-0.082	-0.031	28.413	0.002	0.002	0.000	0.000	0.000	0.000
102	A	159	ASN	0	-0.052	-0.017	27.866	0.001	0.001	0.000	0.000	0.000	0.000
103	A	160	GLU	-1	-0.885	-0.938	24.546	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	161	CYS	0	-0.073	-0.040	22.917	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	162	PRO	0	0.010	0.012	17.446	0.001	0.001	0.000	0.000	0.000	0.000
106	A	163	ILE	0	0.043	0.037	16.739	0.008	0.008	0.000	0.000	0.000	0.000
107	A	164	MET	0	-0.048	-0.008	14.699	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	165	LEU	0	0.006	-0.017	12.245	0.022	0.022	0.000	0.000	0.000	0.000
109	A	166	GLN	0	0.033	0.020	11.684	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	167	LEU	0	0.006	-0.009	8.704	0.018	0.018	0.000	0.000	0.000	0.000
111	A	168	ASN	0	-0.070	-0.036	9.978	0.012	0.012	0.000	0.000	0.000	0.000
112	A	169	PRO	0	0.014	0.020	12.491	0.038	0.038	0.000	0.000	0.000	0.000
113	A	170	LEU	0	0.038	0.003	14.033	0.005	0.005	0.000	0.000	0.000	0.000
114	A	171	SER	0	-0.017	0.001	16.392	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	172	ARG	1	0.948	0.975	19.134	-0.090	-0.090	0.000	0.000	0.000	0.000
116	A	173	SER	0	-0.014	-0.010	20.900	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	174	VAL	0	0.058	0.025	22.421	0.001	0.001	0.000	0.000	0.000	0.000
118	A	175	ASP	-1	-0.901	-0.945	24.664	0.024	0.024	0.000	0.000	0.000	0.000
119	A	176	HIS	0	0.056	0.019	24.109	0.007	0.007	0.000	0.000	0.000	0.000
120	A	177	LEU	0	0.003	0.011	19.937	0.000	0.000	0.000	0.000	0.000	0.000
121	A	178	PRO	0	0.025	0.015	21.660	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	179	LEU	0	0.041	0.023	22.038	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	180	LYS	1	0.848	0.912	19.396	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	181	LEU	0	-0.077	-0.036	16.819	0.002	0.002	0.000	0.000	0.000	0.000
125	A	182	PHE	0	-0.003	-0.021	17.360	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	183	GLU	-1	-0.931	-0.907	18.864	0.001	0.001	0.000	0.000	0.000	0.000
127	A	184	SER	0	-0.133	-0.088	13.764	0.004	0.004	0.000	0.000	0.000	0.000

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