FMO DATABASE

FMODB ID: K93V3

Calculation Name: 3EIV-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3EIV

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9X8U3

Base Structure: X-ray

Registration Date: 2023-06-21

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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-656960.336849
FMO2-HF: Nuclear repulsion	619624.40486
FMO2-HF: Total energy	-37335.931989
FMO2-MP2: Total energy	-37445.331878

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
-62.324	-58.887	0.462	-1.686	-2.213	0.012

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.900 / q_NPA : -0.924

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	6	VAL	0	-0.033	-0.016	3.404	-7.122	-4.739	0.031	-1.153	-1.261	0.007
4	A	7	ILE	0	-0.010	0.000	5.528	-2.291	-2.291	0.000	0.000	0.000	0.000
5	A	8	THR	0	0.013	-0.004	9.227	-1.445	-1.445	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.029	-0.011	12.514	-0.157	-0.157	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.003	-0.003	15.212	-0.780	-0.780	0.000	0.000	0.000	0.000
8	A	11	GLY	0	-0.002	-0.007	18.835	0.049	0.049	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.010	0.002	21.449	-0.419	-0.419	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.005	0.026	21.418	0.568	0.568	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.008	-0.011	22.947	-0.605	-0.605	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.925	-0.999	23.871	13.014	13.014	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.855	-0.922	24.922	11.021	11.021	0.000	0.000	0.000	0.000
14	A	17	PRO	0	-0.024	-0.013	22.160	0.356	0.356	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.910	-0.950	22.854	12.426	12.426	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.025	-0.010	22.456	0.741	0.741	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.896	0.952	21.930	-13.775	-13.775	0.000	0.000	0.000	0.000
18	A	21	PHE	0	0.056	0.014	22.645	0.302	0.302	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.037	-0.015	18.657	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	23	PRO	0	0.039	0.007	21.850	-0.361	-0.361	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.050	-0.017	21.145	-0.411	-0.411	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.055	0.026	23.753	-0.250	-0.250	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.089	-0.033	19.199	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.078	0.043	21.273	0.161	0.161	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.030	-0.022	16.946	0.801	0.801	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.017	0.022	18.374	-0.552	-0.552	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.896	0.946	16.552	-17.514	-17.514	0.000	0.000	0.000	0.000
28	A	31	PHE	0	0.094	0.053	17.022	-0.792	-0.792	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.951	0.990	17.676	-15.595	-15.595	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.003	0.010	17.783	-0.892	-0.892	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.013	0.001	19.112	0.651	0.651	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.056	-0.036	18.499	-0.442	-0.442	0.000	0.000	0.000	0.000
33	A	36	THR	0	0.034	0.011	20.473	0.479	0.479	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.004	0.021	20.729	-0.505	-0.505	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.975	-0.981	27.944	11.097	11.097	0.000	0.000	0.000	0.000
36	A	50	GLY	0	-0.016	-0.011	25.396	-0.218	-0.218	0.000	0.000	0.000	0.000
37	A	51	GLU	-1	-0.940	-0.980	22.475	14.006	14.006	0.000	0.000	0.000	0.000
38	A	52	SER	0	-0.050	-0.031	22.032	0.156	0.156	0.000	0.000	0.000	0.000
39	A	53	LEU	0	0.003	0.014	14.111	0.317	0.317	0.000	0.000	0.000	0.000
40	A	54	PHE	0	-0.006	-0.012	17.958	-0.351	-0.351	0.000	0.000	0.000	0.000
41	A	55	LEU	0	0.013	0.005	11.937	1.166	1.166	0.000	0.000	0.000	0.000
42	A	56	THR	0	-0.042	-0.017	15.171	-1.409	-1.409	0.000	0.000	0.000	0.000
43	A	57	CYS	0	-0.026	0.002	14.075	2.144	2.144	0.000	0.000	0.000	0.000
44	A	58	SER	0	-0.019	-0.015	13.265	-1.330	-1.330	0.000	0.000	0.000	0.000
45	A	59	VAL	0	0.058	0.043	13.200	1.342	1.342	0.000	0.000	0.000	0.000
46	A	60	TRP	0	0.039	0.007	12.958	-1.594	-1.594	0.000	0.000	0.000	0.000
47	A	61	ARG	1	0.910	0.944	15.500	-15.698	-15.698	0.000	0.000	0.000	0.000
48	A	62	GLN	0	0.109	0.053	18.894	-0.251	-0.251	0.000	0.000	0.000	0.000
49	A	63	ALA	0	0.044	0.029	17.202	-0.341	-0.341	0.000	0.000	0.000	0.000
50	A	64	ALA	0	-0.012	-0.008	18.633	-0.108	-0.108	0.000	0.000	0.000	0.000
51	A	65	GLU	-1	-0.906	-0.958	19.898	11.210	11.210	0.000	0.000	0.000	0.000
52	A	66	ASN	0	0.016	-0.009	21.721	-0.590	-0.590	0.000	0.000	0.000	0.000
53	A	67	VAL	0	-0.042	-0.009	19.076	-0.214	-0.214	0.000	0.000	0.000	0.000
54	A	68	ALA	0	-0.042	-0.023	22.420	-0.229	-0.229	0.000	0.000	0.000	0.000
55	A	69	GLU	-1	-0.952	-0.959	25.049	9.595	9.595	0.000	0.000	0.000	0.000
56	A	70	SER	0	-0.080	-0.046	24.859	-0.394	-0.394	0.000	0.000	0.000	0.000
57	A	71	LEU	0	-0.069	-0.047	21.353	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	72	GLN	0	0.058	0.012	25.644	-0.210	-0.210	0.000	0.000	0.000	0.000
59	A	73	ARG	1	0.916	0.973	26.506	-10.325	-10.325	0.000	0.000	0.000	0.000
60	A	74	GLY	0	-0.059	-0.035	26.878	-0.466	-0.466	0.000	0.000	0.000	0.000
61	A	75	MET	0	-0.033	0.010	25.806	0.099	0.099	0.000	0.000	0.000	0.000
62	A	76	ARG	1	0.986	1.001	23.550	-12.200	-12.200	0.000	0.000	0.000	0.000
63	A	77	VAL	0	0.000	-0.006	18.936	-0.210	-0.210	0.000	0.000	0.000	0.000
64	A	78	ILE	0	-0.039	-0.025	16.520	0.186	0.186	0.000	0.000	0.000	0.000
65	A	79	VAL	0	-0.009	-0.008	13.434	-0.283	-0.283	0.000	0.000	0.000	0.000
66	A	80	GLN	0	0.048	0.022	9.236	1.106	1.106	0.000	0.000	0.000	0.000
67	A	81	GLY	0	0.021	0.014	7.861	-1.482	-1.482	0.000	0.000	0.000	0.000
68	A	82	ARG	1	0.864	0.921	2.626	-32.561	-31.625	0.432	-0.526	-0.842	0.005
69	A	83	LEU	0	-0.013	0.000	5.495	-4.630	-4.630	0.000	0.000	0.000	0.000
70	A	84	LYS	1	0.857	0.928	4.785	-23.125	-23.007	-0.001	-0.007	-0.110	0.000
71	A	85	GLN	0	0.011	0.007	6.975	-7.260	-7.260	0.000	0.000	0.000	0.000
72	A	86	ARG	1	0.826	0.908	9.137	-21.121	-21.121	0.000	0.000	0.000	0.000
73	A	87	SER	0	0.032	0.013	12.286	-2.678	-2.678	0.000	0.000	0.000	0.000
74	A	96	ARG	1	0.964	0.975	17.913	-17.018	-17.018	0.000	0.000	0.000	0.000
75	A	97	THR	0	-0.026	-0.004	13.229	-0.336	-0.336	0.000	0.000	0.000	0.000
76	A	98	VAL	0	-0.034	-0.026	14.173	-1.149	-1.149	0.000	0.000	0.000	0.000
77	A	99	TYR	0	0.028	0.010	8.713	2.061	2.061	0.000	0.000	0.000	0.000
78	A	100	GLU	-1	-0.819	-0.917	10.268	20.323	20.323	0.000	0.000	0.000	0.000
79	A	101	LEU	0	0.019	0.014	8.792	3.877	3.877	0.000	0.000	0.000	0.000
80	A	102	ASP	-1	-0.859	-0.939	7.726	26.082	26.082	0.000	0.000	0.000	0.000
81	A	103	VAL	0	-0.050	-0.022	8.413	1.502	1.502	0.000	0.000	0.000	0.000
82	A	104	ASP	-1	-0.854	-0.916	6.962	28.103	28.103	0.000	0.000	0.000	0.000
83	A	105	GLU	-1	-0.954	-0.976	10.419	14.970	14.970	0.000	0.000	0.000	0.000
84	A	106	VAL	0	-0.015	-0.013	13.554	0.779	0.779	0.000	0.000	0.000	0.000
85	A	107	GLY	0	0.016	0.022	16.472	-0.685	-0.685	0.000	0.000	0.000	0.000
86	A	108	ALA	0	0.046	0.014	19.710	0.229	0.229	0.000	0.000	0.000	0.000
87	A	109	SER	0	-0.053	-0.026	22.625	-0.346	-0.346	0.000	0.000	0.000	0.000
88	A	110	LEU	0	0.045	0.005	23.909	-0.330	-0.330	0.000	0.000	0.000	0.000
89	A	111	ARG	1	0.893	0.954	25.070	-11.929	-11.929	0.000	0.000	0.000	0.000
90	A	112	SER	0	0.000	-0.012	27.858	-0.167	-0.167	0.000	0.000	0.000	0.000
91	A	113	ALA	0	0.003	0.012	28.787	-0.157	-0.157	0.000	0.000	0.000	0.000
92	A	114	THR	0	0.000	0.010	30.200	0.134	0.134	0.000	0.000	0.000	0.000
93	A	115	ALA	0	0.063	0.022	28.339	0.101	0.101	0.000	0.000	0.000	0.000
94	A	116	LYS	1	0.944	0.983	30.347	-8.766	-8.766	0.000	0.000	0.000	0.000
95	A	117	VAL	0	0.022	0.004	26.694	0.104	0.104	0.000	0.000	0.000	0.000
96	A	118	THR	0	-0.029	-0.026	28.781	-0.375	-0.375	0.000	0.000	0.000	0.000
97	A	119	LYS	1	0.956	0.992	27.110	-8.594	-8.594	0.000	0.000	0.000	0.000
98	A	120	THR	0	0.059	0.036	25.735	-0.384	-0.384	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)