FMO DATABASE

FMODB ID: 85Y2Y

Calculation Name: 2E0Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E0Q

Chain ID: A

ChEMBL ID:

UniProt ID: F9VP91

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	103
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-805749.541802
FMO2-HF: Nuclear repulsion	765183.398201
FMO2-HF: Total energy	-40566.143602
FMO2-MP2: Total energy	-40685.133959

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:37:VAL)

Summations of interaction energy for fragment #1(A:37:VAL)

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.
-10.101	-2.836	10.409	-5.449	-12.224	-0.031

Interaction energy analysis for fragmet #1(A:37:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.007

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	39	HIS	0	-0.026	-0.001	3.404	-2.157	-0.118	0.023	-0.956	-1.106	0.002
4	A	40	LEU	0	-0.017	0.001	5.266	0.356	0.443	-0.001	-0.003	-0.082	0.000
5	A	41	ASP	-1	-0.827	-0.930	7.635	-0.108	-0.108	0.000	0.000	0.000	0.000
6	A	42	SER	0	-0.015	-0.023	11.312	0.054	0.054	0.000	0.000	0.000	0.000
7	A	43	LYS	1	0.882	0.947	14.326	0.052	0.052	0.000	0.000	0.000	0.000
8	A	44	ASN	0	-0.002	-0.003	8.839	0.037	0.037	0.000	0.000	0.000	0.000
9	A	45	PHE	0	0.055	0.029	9.977	0.083	0.083	0.000	0.000	0.000	0.000
10	A	46	ASP	-1	-0.871	-0.945	12.053	0.168	0.168	0.000	0.000	0.000	0.000
11	A	47	SER	0	-0.052	-0.027	12.300	0.022	0.022	0.000	0.000	0.000	0.000
12	A	48	PHE	0	-0.010	-0.009	4.982	0.052	0.052	0.000	0.000	0.000	0.000
13	A	49	LEU	0	-0.002	0.018	9.945	0.129	0.129	0.000	0.000	0.000	0.000
14	A	50	ALA	0	-0.028	-0.002	11.815	0.008	0.008	0.000	0.000	0.000	0.000
15	A	51	SER	0	-0.099	-0.047	9.307	0.116	0.116	0.000	0.000	0.000	0.000
16	A	52	HIS	1	0.811	0.896	7.811	-1.330	-1.330	0.000	0.000	0.000	0.000
17	A	53	GLU	-1	-0.792	-0.853	11.931	0.190	0.190	0.000	0.000	0.000	0.000
18	A	54	ILE	0	0.006	0.011	11.524	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	55	ALA	0	-0.015	-0.006	8.709	0.149	0.149	0.000	0.000	0.000	0.000
20	A	56	VAL	0	0.024	0.016	6.573	-0.113	-0.113	0.000	0.000	0.000	0.000
21	A	57	VAL	0	-0.024	-0.012	5.525	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	58	ASP	-1	-0.867	-0.936	4.653	-0.827	-0.741	-0.001	-0.004	-0.080	0.000
23	A	59	PHE	0	-0.006	-0.013	6.708	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	60	TRP	0	-0.012	-0.021	6.640	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	61	ALA	0	0.059	0.024	9.692	0.021	0.021	0.000	0.000	0.000	0.000
26	A	62	GLU	-1	-0.895	-0.952	11.872	-0.512	-0.512	0.000	0.000	0.000	0.000
27	A	63	TRP	0	-0.091	-0.055	13.209	0.016	0.016	0.000	0.000	0.000	0.000
28	A	64	CYS	0	-0.016	0.017	9.865	0.029	0.029	0.000	0.000	0.000	0.000
29	A	65	ALA	0	0.027	0.004	13.406	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	66	PRO	0	0.006	-0.015	14.029	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	68	LEU	0	0.009	0.012	9.214	-0.096	-0.096	0.000	0.000	0.000	0.000
32	A	69	ILE	0	-0.069	-0.035	10.629	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	70	LEU	0	0.008	0.001	7.846	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	71	ALA	0	-0.001	0.012	5.851	-0.070	-0.070	0.000	0.000	0.000	0.000
35	A	72	PRO	0	0.034	0.014	5.001	-0.416	-0.332	-0.001	0.000	-0.083	0.000
36	A	73	ILE	0	0.001	0.010	6.786	0.013	0.013	0.000	0.000	0.000	0.000
37	A	74	ILE	0	0.000	-0.009	2.536	-0.473	0.057	0.476	-0.183	-0.823	0.000
38	A	75	GLU	-1	-0.874	-0.947	2.327	-3.295	-2.346	2.446	-1.338	-2.057	-0.004
39	A	76	GLU	-1	-0.944	-0.970	3.227	0.189	-0.386	0.019	0.795	-0.239	-0.001
40	A	77	LEU	0	-0.034	-0.019	6.134	0.213	0.213	0.000	0.000	0.000	0.000
41	A	78	ALA	0	-0.022	-0.023	2.344	-0.263	-0.091	1.781	-0.657	-1.296	-0.004
42	A	79	GLU	-1	-0.998	-0.994	4.430	0.169	0.229	-0.001	-0.031	-0.029	0.000
43	A	80	ASP	-1	-0.861	-0.910	6.648	0.120	0.120	0.000	0.000	0.000	0.000
44	A	81	TYR	0	-0.134	-0.084	8.038	0.029	0.029	0.000	0.000	0.000	0.000
45	A	82	PRO	0	0.061	0.037	7.619	0.210	0.210	0.000	0.000	0.000	0.000
46	A	83	GLN	0	-0.043	-0.032	8.688	0.271	0.271	0.000	0.000	0.000	0.000
47	A	84	VAL	0	-0.018	-0.008	7.832	-0.116	-0.116	0.000	0.000	0.000	0.000
48	A	85	GLY	0	-0.045	-0.006	6.095	0.420	0.420	0.000	0.000	0.000	0.000
49	A	86	PHE	0	0.081	0.036	2.560	-1.978	-0.775	0.806	-0.475	-1.534	-0.001
50	A	87	GLY	0	0.015	-0.001	2.457	-1.567	0.296	2.661	-2.290	-2.234	-0.022
51	A	88	LYS	1	0.863	0.945	2.289	0.818	1.558	2.199	-0.304	-2.635	-0.001
52	A	89	LEU	0	-0.044	-0.013	4.056	-0.066	-0.039	0.002	-0.003	-0.026	0.000
53	A	90	ASN	0	0.016	-0.002	7.730	0.059	0.059	0.000	0.000	0.000	0.000
54	A	91	SER	0	0.071	0.004	9.832	0.052	0.052	0.000	0.000	0.000	0.000
55	A	92	ASP	-1	-0.873	-0.930	13.210	-0.233	-0.233	0.000	0.000	0.000	0.000
56	A	93	GLU	-1	-0.915	-0.950	10.864	-0.428	-0.428	0.000	0.000	0.000	0.000
57	A	94	ASN	0	-0.046	-0.024	11.444	0.075	0.075	0.000	0.000	0.000	0.000
58	A	95	PRO	0	0.043	0.025	14.391	0.006	0.006	0.000	0.000	0.000	0.000
59	A	96	ASP	-1	-0.919	-0.966	16.988	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	97	ILE	0	-0.066	-0.035	12.525	0.020	0.020	0.000	0.000	0.000	0.000
61	A	98	ALA	0	0.049	0.021	14.092	0.008	0.008	0.000	0.000	0.000	0.000
62	A	99	ALA	0	0.000	0.006	15.225	0.012	0.012	0.000	0.000	0.000	0.000
63	A	100	ARG	1	0.871	0.951	16.722	0.028	0.028	0.000	0.000	0.000	0.000
64	A	101	TYR	0	-0.025	-0.027	14.104	0.019	0.019	0.000	0.000	0.000	0.000
65	A	102	GLY	0	0.020	0.027	17.026	0.000	0.000	0.000	0.000	0.000	0.000
66	A	103	VAL	0	0.005	0.008	13.626	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	104	MET	0	-0.056	-0.029	16.960	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	105	SER	0	-0.047	-0.024	17.575	0.007	0.007	0.000	0.000	0.000	0.000
69	A	106	LEU	0	-0.018	0.020	12.571	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	107	PRO	0	0.030	-0.018	10.547	0.016	0.016	0.000	0.000	0.000	0.000
71	A	108	THR	0	-0.020	-0.007	11.509	0.041	0.041	0.000	0.000	0.000	0.000
72	A	109	VAL	0	-0.020	0.000	8.312	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	110	ILE	0	0.024	0.017	9.935	0.035	0.035	0.000	0.000	0.000	0.000
74	A	111	PHE	0	-0.021	-0.015	10.066	0.015	0.015	0.000	0.000	0.000	0.000
75	A	112	PHE	0	0.018	-0.010	10.722	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	113	LYS	1	0.905	0.946	13.408	-0.150	-0.150	0.000	0.000	0.000	0.000
77	A	114	ASH	0	-0.108	-0.091	15.834	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	115	GLY	0	0.009	0.009	15.106	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	116	GLU	-1	-0.953	-0.967	16.104	0.054	0.054	0.000	0.000	0.000	0.000
80	A	117	PRO	0	-0.052	-0.019	15.063	0.013	0.013	0.000	0.000	0.000	0.000
81	A	118	VAL	0	-0.016	-0.030	15.820	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	119	ASP	-1	-0.857	-0.923	15.946	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	120	GLU	-1	-0.944	-0.979	14.213	-0.084	-0.084	0.000	0.000	0.000	0.000
84	A	121	ILE	0	-0.023	0.002	12.917	0.007	0.007	0.000	0.000	0.000	0.000
85	A	122	ILE	0	-0.009	0.002	14.093	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	123	GLY	0	0.002	-0.007	14.895	0.014	0.014	0.000	0.000	0.000	0.000
87	A	124	ALA	0	-0.038	-0.021	13.052	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	125	VAL	0	-0.003	0.007	13.287	0.032	0.032	0.000	0.000	0.000	0.000
89	A	126	PRO	0	-0.031	-0.023	13.286	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	127	ARG	1	0.881	0.913	10.805	0.144	0.144	0.000	0.000	0.000	0.000
91	A	128	GLU	-1	-0.881	-0.952	12.488	-0.112	-0.112	0.000	0.000	0.000	0.000
92	A	129	GLU	-1	-0.866	-0.924	15.393	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	130	ILE	0	0.015	0.011	8.878	0.026	0.026	0.000	0.000	0.000	0.000
94	A	131	GLU	-1	-0.774	-0.847	12.083	0.021	0.021	0.000	0.000	0.000	0.000
95	A	132	ILE	0	-0.027	-0.013	12.910	0.042	0.042	0.000	0.000	0.000	0.000
96	A	133	ARG	1	0.803	0.893	13.950	0.077	0.077	0.000	0.000	0.000	0.000
97	A	134	ILE	0	0.012	0.015	8.748	0.028	0.028	0.000	0.000	0.000	0.000
98	A	135	LYS	1	0.844	0.900	13.076	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	136	ASN	0	-0.068	-0.045	16.022	0.013	0.013	0.000	0.000	0.000	0.000
100	A	137	LEU	0	-0.030	-0.010	13.918	0.009	0.009	0.000	0.000	0.000	0.000
101	A	138	LEU	0	-0.044	-0.014	12.704	0.027	0.027	0.000	0.000	0.000	0.000
102	A	139	GLY	0	-0.027	0.006	16.800	0.003	0.003	0.000	0.000	0.000	0.000
103	A	140	GLU	-1	-0.969	-0.978	16.304	0.155	0.155	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:VAL)