FMO DATABASE

FMODB ID: K3853

Calculation Name: 2E7V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E7V

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VHK8

Base Structure: X-ray

Registration Date: 2023-03-13

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-977553.844091
FMO2-HF: Nuclear repulsion	929753.812758
FMO2-HF: Total energy	-47800.031333
FMO2-MP2: Total energy	-47940.31243

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:45:LYS)

Summations of interaction energy for fragment #1(A:45:LYS)

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.
130.011	120.234	42.404	-12.337	-20.286	-0.064

Interaction energy analysis for fragmet #1(A:45:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.918 / q_NPA : 0.952

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	47	ALA	0	0.027	0.006	3.563	-9.449	-6.431	-0.004	-1.634	-1.379	-0.002
4	A	48	TYR	0	-0.047	-0.028	5.801	2.850	2.850	0.000	0.000	0.000	0.000
5	A	49	PHE	0	0.056	0.017	8.608	-1.651	-1.651	0.000	0.000	0.000	0.000
6	A	50	TYR	0	-0.070	-0.059	10.121	-0.234	-0.234	0.000	0.000	0.000	0.000
7	A	51	HIS	0	0.039	0.023	14.379	-0.239	-0.239	0.000	0.000	0.000	0.000
8	A	52	SER	0	-0.054	-0.028	17.843	-0.181	-0.181	0.000	0.000	0.000	0.000
9	A	53	SER	0	0.017	0.007	20.943	-0.121	-0.121	0.000	0.000	0.000	0.000
10	A	54	PHE	0	-0.044	-0.022	19.334	-0.125	-0.125	0.000	0.000	0.000	0.000
11	A	55	GLN	0	0.062	0.026	25.328	0.467	0.467	0.000	0.000	0.000	0.000
12	A	56	ILE	0	-0.044	-0.038	26.044	-0.361	-0.361	0.000	0.000	0.000	0.000
13	A	57	LEU	0	0.014	0.000	29.473	0.374	0.374	0.000	0.000	0.000	0.000
14	A	58	ASN	0	-0.024	-0.035	31.912	0.060	0.060	0.000	0.000	0.000	0.000
15	A	59	VAL	0	-0.012	0.006	32.027	0.062	0.062	0.000	0.000	0.000	0.000
16	A	60	GLU	-1	-0.929	-0.952	35.015	-7.868	-7.868	0.000	0.000	0.000	0.000
17	A	61	TYR	0	-0.074	-0.102	33.244	-0.236	-0.236	0.000	0.000	0.000	0.000
18	A	62	THR	0	0.052	0.023	36.854	0.230	0.230	0.000	0.000	0.000	0.000
19	A	63	GLU	-1	-0.829	-0.937	37.548	-8.131	-8.131	0.000	0.000	0.000	0.000
20	A	64	ALA	0	0.002	0.023	36.928	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	65	LEU	0	-0.030	-0.004	32.489	-0.313	-0.313	0.000	0.000	0.000	0.000
22	A	66	ASN	0	0.026	0.057	33.146	-0.471	-0.471	0.000	0.000	0.000	0.000
23	A	67	SER	0	-0.057	-0.022	33.915	-0.208	-0.208	0.000	0.000	0.000	0.000
24	A	68	PRO	0	0.027	-0.008	28.690	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	69	ALA	0	-0.064	-0.038	30.334	-0.275	-0.275	0.000	0.000	0.000	0.000
26	A	70	THR	0	0.003	0.001	32.667	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	71	HIS	0	0.052	0.025	32.545	-0.311	-0.311	0.000	0.000	0.000	0.000
28	A	72	GLU	-1	-0.817	-0.923	32.590	-9.067	-9.067	0.000	0.000	0.000	0.000
29	A	73	TYR	0	0.014	0.034	26.789	-0.345	-0.345	0.000	0.000	0.000	0.000
30	A	74	ARG	1	0.898	0.926	28.109	10.207	10.207	0.000	0.000	0.000	0.000
31	A	75	THR	0	0.016	0.016	27.595	-0.463	-0.463	0.000	0.000	0.000	0.000
32	A	76	LEU	0	0.023	0.023	28.415	-0.356	-0.356	0.000	0.000	0.000	0.000
33	A	77	SER	0	-0.027	-0.037	24.794	-0.496	-0.496	0.000	0.000	0.000	0.000
34	A	78	GLU	-1	-0.924	-0.949	23.815	-12.947	-12.947	0.000	0.000	0.000	0.000
35	A	79	ARG	1	0.939	0.979	23.506	11.765	11.765	0.000	0.000	0.000	0.000
36	A	80	ILE	0	0.021	-0.001	22.314	-0.500	-0.500	0.000	0.000	0.000	0.000
37	A	81	GLU	-1	-0.841	-0.920	19.737	-15.883	-15.883	0.000	0.000	0.000	0.000
38	A	82	ALA	0	0.000	0.014	18.955	-1.248	-1.248	0.000	0.000	0.000	0.000
39	A	83	MET	0	0.008	0.024	19.806	-0.489	-0.489	0.000	0.000	0.000	0.000
40	A	84	ILE	0	0.028	0.016	15.992	-0.861	-0.861	0.000	0.000	0.000	0.000
41	A	85	THR	0	-0.100	-0.080	14.509	-2.005	-2.005	0.000	0.000	0.000	0.000
42	A	86	ASP	-1	-0.875	-0.940	15.241	-17.604	-17.604	0.000	0.000	0.000	0.000
43	A	87	GLU	-1	-0.837	-0.898	17.032	-16.647	-16.647	0.000	0.000	0.000	0.000
44	A	88	PHE	0	-0.052	-0.053	11.673	-1.405	-1.405	0.000	0.000	0.000	0.000
45	A	89	ARG	1	0.905	0.973	9.075	25.342	25.342	0.000	0.000	0.000	0.000
46	A	90	GLY	0	0.031	0.036	13.460	-0.561	-0.561	0.000	0.000	0.000	0.000
47	A	91	SER	0	0.013	0.001	12.467	0.450	0.450	0.000	0.000	0.000	0.000
48	A	92	SER	0	-0.004	-0.015	11.663	-1.058	-1.058	0.000	0.000	0.000	0.000
49	A	93	LEU	0	-0.048	-0.028	7.547	-3.180	-3.180	0.000	0.000	0.000	0.000
50	A	94	LYS	1	0.934	0.986	8.204	21.511	21.511	0.000	0.000	0.000	0.000
51	A	95	SER	0	-0.031	-0.006	4.913	-3.395	-3.395	0.000	0.000	0.000	0.000
52	A	96	GLU	-1	-0.857	-0.952	3.136	-61.992	-61.291	0.014	-0.249	-0.467	-0.002
53	A	97	PHE	0	0.063	0.035	4.735	-0.720	-0.679	-0.001	-0.001	-0.038	0.000
54	A	98	ILE	0	-0.137	-0.071	5.365	-1.355	-1.355	0.000	0.000	0.000	0.000
55	A	99	ARG	1	0.992	0.973	8.945	25.926	25.926	0.000	0.000	0.000	0.000
56	A	100	THR	0	-0.055	-0.039	12.610	-0.831	-0.831	0.000	0.000	0.000	0.000
57	A	101	HIS	0	0.000	0.003	15.446	0.480	0.480	0.000	0.000	0.000	0.000
58	A	102	VAL	0	0.054	0.036	18.732	-0.341	-0.341	0.000	0.000	0.000	0.000
59	A	103	VAL	0	-0.084	-0.046	20.298	0.138	0.138	0.000	0.000	0.000	0.000
60	A	104	LYS	1	0.931	0.948	22.783	11.134	11.134	0.000	0.000	0.000	0.000
61	A	105	LEU	0	0.018	0.044	26.231	-0.308	-0.308	0.000	0.000	0.000	0.000
62	A	106	ARG	1	0.721	0.803	27.080	11.455	11.455	0.000	0.000	0.000	0.000
63	A	107	LYS	1	0.996	1.010	31.178	8.536	8.536	0.000	0.000	0.000	0.000
64	A	108	GLU	-1	-0.917	-0.963	31.404	-10.144	-10.144	0.000	0.000	0.000	0.000
65	A	109	GLY	0	0.003	0.009	35.217	0.015	0.015	0.000	0.000	0.000	0.000
66	A	110	THR	0	0.013	-0.007	38.710	0.012	0.012	0.000	0.000	0.000	0.000
67	A	111	GLY	0	0.067	0.048	35.591	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	112	VAL	0	0.007	-0.004	30.168	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	113	VAL	0	0.004	0.018	27.591	-0.239	-0.239	0.000	0.000	0.000	0.000
70	A	114	ALA	0	0.015	0.017	24.995	0.089	0.089	0.000	0.000	0.000	0.000
71	A	115	ASP	-1	-0.787	-0.820	23.339	-12.530	-12.530	0.000	0.000	0.000	0.000
72	A	116	VAL	0	0.036	0.016	18.023	-0.245	-0.245	0.000	0.000	0.000	0.000
73	A	117	VAL	0	-0.008	-0.001	14.762	-0.672	-0.672	0.000	0.000	0.000	0.000
74	A	118	MET	0	-0.008	0.001	13.010	-0.765	-0.765	0.000	0.000	0.000	0.000
75	A	119	LYS	1	0.919	0.974	7.562	29.306	29.306	0.000	0.000	0.000	0.000
76	A	120	PHE	0	0.033	0.017	6.660	-1.541	-1.541	0.000	0.000	0.000	0.000
77	A	121	ARG	1	0.898	0.965	1.719	61.568	54.909	15.967	-3.057	-6.250	-0.021
78	A	122	SER	0	0.040	-0.046	2.464	-15.907	-13.756	3.563	-1.999	-3.714	-0.020
79	A	123	SER	0	0.043	0.054	2.030	3.546	-4.156	13.478	-1.947	-3.829	-0.039
80	A	124	LYS	1	0.971	1.001	2.167	18.019	16.766	9.309	-3.551	-4.504	0.020
81	A	125	ARG	1	1.042	1.013	3.299	27.120	27.046	0.078	0.101	-0.105	0.000
82	A	126	ASN	0	0.021	-0.021	6.275	-4.743	-4.743	0.000	0.000	0.000	0.000
83	A	127	ASN	0	0.110	0.070	8.890	2.021	2.021	0.000	0.000	0.000	0.000
84	A	128	ARG	1	1.054	1.049	10.821	16.412	16.412	0.000	0.000	0.000	0.000
85	A	129	LYS	1	0.894	0.936	12.186	18.282	18.282	0.000	0.000	0.000	0.000
86	A	130	VAL	0	0.099	0.046	11.079	0.386	0.386	0.000	0.000	0.000	0.000
87	A	131	MET	0	-0.008	0.019	6.405	-0.102	-0.102	0.000	0.000	0.000	0.000
88	A	132	LYS	1	0.976	0.990	10.821	16.849	16.849	0.000	0.000	0.000	0.000
89	A	133	THR	0	0.016	0.008	14.240	0.447	0.447	0.000	0.000	0.000	0.000
90	A	134	ARG	1	0.847	0.918	6.441	37.092	37.092	0.000	0.000	0.000	0.000
91	A	135	ILE	0	0.014	0.005	11.108	0.394	0.394	0.000	0.000	0.000	0.000
92	A	136	GLN	0	0.045	0.010	13.837	0.475	0.475	0.000	0.000	0.000	0.000
93	A	137	SER	0	-0.045	-0.031	16.167	1.429	1.429	0.000	0.000	0.000	0.000
94	A	138	VAL	0	-0.018	0.014	13.553	0.340	0.340	0.000	0.000	0.000	0.000
95	A	139	LEU	0	0.021	-0.005	16.844	0.609	0.609	0.000	0.000	0.000	0.000
96	A	140	ARG	1	0.925	0.976	19.107	15.566	15.566	0.000	0.000	0.000	0.000
97	A	141	ARG	1	0.781	0.874	17.096	17.628	17.628	0.000	0.000	0.000	0.000
98	A	142	LEU	0	-0.009	0.000	19.931	0.245	0.245	0.000	0.000	0.000	0.000
99	A	143	SER	0	-0.089	-0.047	23.342	0.570	0.570	0.000	0.000	0.000	0.000
100	A	144	SER	0	0.022	0.004	25.933	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	145	SER	0	0.008	0.009	29.332	0.290	0.290	0.000	0.000	0.000	0.000
102	A	146	GLY	0	-0.035	-0.009	27.502	0.199	0.199	0.000	0.000	0.000	0.000
103	A	147	ASN	0	-0.059	-0.022	27.062	-0.434	-0.434	0.000	0.000	0.000	0.000
104	A	148	LEU	0	-0.046	-0.012	21.471	-0.498	-0.498	0.000	0.000	0.000	0.000
105	A	149	GLU	-1	-0.762	-0.881	24.946	-10.709	-10.709	0.000	0.000	0.000	0.000
106	A	150	ILE	0	0.014	-0.011	21.923	-0.620	-0.620	0.000	0.000	0.000	0.000
107	A	151	ALA	0	0.045	0.030	25.807	0.351	0.351	0.000	0.000	0.000	0.000
108	A	152	PRO	0	-0.052	-0.025	27.940	-0.198	-0.198	0.000	0.000	0.000	0.000
109	A	153	SER	0	0.030	0.007	28.934	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	154	ASN	0	-0.013	0.004	29.437	-0.088	-0.088	0.000	0.000	0.000	0.000
111	A	155	GLU	-1	-0.904	-0.948	33.055	-8.058	-8.058	0.000	0.000	0.000	0.000
112	A	156	ILE	0	-0.020	-0.001	36.673	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	157	THR	0	0.018	0.003	38.779	0.159	0.159	0.000	0.000	0.000	0.000
114	A	158	SER	0	-0.031	-0.008	41.302	0.244	0.244	0.000	0.000	0.000	0.000
115	A	159	LEU	0	0.016	-0.013	41.727	-0.119	-0.119	0.000	0.000	0.000	0.000
116	A	160	THR	0	-0.055	-0.014	42.370	0.092	0.092	0.000	0.000	0.000	0.000
117	A	161	ASP	-1	-0.902	-0.951	36.532	-9.024	-9.024	0.000	0.000	0.000	0.000
118	A	162	GLN	0	-0.047	-0.022	38.286	0.097	0.097	0.000	0.000	0.000	0.000
119	A	163	ASP	-1	-1.005	-0.995	33.521	-9.620	-9.620	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:LYS)