FMO DATABASE

FMODB ID: 8953Y

Calculation Name: 3I3U-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I3U

Chain ID: E

ChEMBL ID:

UniProt ID: F9UPN6

Base Structure: X-ray

Registration Date: 2023-09-21

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-606369.976192
FMO2-HF: Nuclear repulsion	571193.925009
FMO2-HF: Total energy	-35176.051183
FMO2-MP2: Total energy	-35279.776326

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(E:2:ASN)

Summations of interaction energy for fragment #1(E:2:ASN)

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.
-4.159	0.77	2.853	-2.398	-5.383	0.014

Interaction energy analysis for fragmet #1(E:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.043

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	E	4	LYS	1	0.961	0.971	3.488	3.159	4.626	0.009	-0.534	-0.942	0.000
4	E	5	LYS	1	0.932	0.982	2.375	-8.686	-5.975	2.807	-1.688	-3.830	0.015
5	E	6	ILE	0	0.064	0.034	3.162	0.703	1.454	0.037	-0.176	-0.611	-0.001
6	E	7	GLU	-1	-0.872	-0.923	5.816	-0.596	-0.596	0.000	0.000	0.000	0.000
7	E	8	LEU	0	-0.052	-0.027	7.391	0.436	0.436	0.000	0.000	0.000	0.000
8	E	9	LEU	0	-0.013	-0.034	6.633	0.358	0.358	0.000	0.000	0.000	0.000
9	E	10	THR	0	0.002	0.007	9.250	0.310	0.310	0.000	0.000	0.000	0.000
10	E	11	THR	0	0.013	0.001	11.619	0.165	0.165	0.000	0.000	0.000	0.000
11	E	12	TYR	0	-0.048	-0.017	12.629	0.083	0.083	0.000	0.000	0.000	0.000
12	E	13	LEU	0	0.018	-0.011	12.338	0.091	0.091	0.000	0.000	0.000	0.000
13	E	14	SER	0	-0.094	-0.022	15.546	0.051	0.051	0.000	0.000	0.000	0.000
14	E	15	LEU	0	0.014	0.014	17.409	0.016	0.016	0.000	0.000	0.000	0.000
15	E	16	TYR	0	-0.036	-0.015	17.777	0.019	0.019	0.000	0.000	0.000	0.000
16	E	17	ILE	0	0.019	0.012	21.239	-0.001	-0.001	0.000	0.000	0.000	0.000
17	E	18	ASP	-1	-0.721	-0.886	23.946	-0.006	-0.006	0.000	0.000	0.000	0.000
18	E	19	HIS	0	-0.001	0.023	20.515	0.023	0.023	0.000	0.000	0.000	0.000
19	E	20	HIS	0	-0.007	-0.037	22.625	0.001	0.001	0.000	0.000	0.000	0.000
20	E	21	THR	0	-0.088	-0.064	26.408	-0.005	-0.005	0.000	0.000	0.000	0.000
21	E	22	VAL	0	0.087	0.046	28.354	0.001	0.001	0.000	0.000	0.000	0.000
22	E	23	LEU	0	-0.089	-0.005	28.677	0.002	0.002	0.000	0.000	0.000	0.000
23	E	24	ALA	0	-0.022	-0.016	31.307	0.005	0.005	0.000	0.000	0.000	0.000
24	E	25	ASP	-1	-0.852	-0.942	32.593	-0.019	-0.019	0.000	0.000	0.000	0.000
25	E	26	MET	0	-0.009	0.008	33.455	-0.001	-0.001	0.000	0.000	0.000	0.000
26	E	27	GLN	0	-0.054	-0.018	35.850	0.002	0.002	0.000	0.000	0.000	0.000
27	E	28	ASN	0	-0.076	-0.054	35.644	0.004	0.004	0.000	0.000	0.000	0.000
28	E	29	ALA	0	0.004	0.012	38.457	-0.002	-0.002	0.000	0.000	0.000	0.000
29	E	30	THR	0	-0.060	-0.024	35.432	-0.001	-0.001	0.000	0.000	0.000	0.000
30	E	31	GLY	0	0.021	0.015	36.808	-0.004	-0.004	0.000	0.000	0.000	0.000
31	E	32	LYS	1	0.901	0.948	30.779	0.030	0.030	0.000	0.000	0.000	0.000
32	E	33	TYR	0	0.034	0.016	27.961	-0.003	-0.003	0.000	0.000	0.000	0.000
33	E	34	VAL	0	0.017	0.017	33.545	0.007	0.007	0.000	0.000	0.000	0.000
34	E	35	VAL	0	-0.005	-0.003	32.165	-0.008	-0.008	0.000	0.000	0.000	0.000
35	E	36	LEU	0	-0.004	-0.006	32.533	0.001	0.001	0.000	0.000	0.000	0.000
36	E	37	ASP	-1	-0.822	-0.894	32.679	-0.053	-0.053	0.000	0.000	0.000	0.000
37	E	38	VAL	0	0.016	-0.002	30.185	0.000	0.000	0.000	0.000	0.000	0.000
38	E	39	ARG	1	0.880	0.928	32.751	0.032	0.032	0.000	0.000	0.000	0.000
39	E	40	ASN	0	-0.039	-0.034	34.467	-0.009	-0.009	0.000	0.000	0.000	0.000
40	E	41	ALA	0	0.001	0.010	37.723	0.007	0.007	0.000	0.000	0.000	0.000
41	E	52	GLY	0	-0.009	-0.015	38.815	0.001	0.001	0.000	0.000	0.000	0.000
42	E	53	ALA	0	-0.010	0.000	35.755	-0.003	-0.003	0.000	0.000	0.000	0.000
43	E	54	ILE	0	0.019	0.010	37.453	0.003	0.003	0.000	0.000	0.000	0.000
44	E	55	ALA	0	-0.020	-0.004	37.479	-0.005	-0.005	0.000	0.000	0.000	0.000
45	E	56	MET	0	-0.002	-0.015	35.886	-0.001	-0.001	0.000	0.000	0.000	0.000
46	E	57	PRO	0	-0.028	0.010	35.371	-0.005	-0.005	0.000	0.000	0.000	0.000
47	E	58	ALA	0	0.109	0.053	31.498	-0.004	-0.004	0.000	0.000	0.000	0.000
48	E	59	LYS	1	0.835	0.928	33.390	0.079	0.079	0.000	0.000	0.000	0.000
49	E	60	ASP	-1	-0.870	-0.950	36.000	-0.082	-0.082	0.000	0.000	0.000	0.000
50	E	61	LEU	0	0.005	0.000	31.645	0.002	0.002	0.000	0.000	0.000	0.000
51	E	62	ALA	0	0.018	0.000	34.505	0.000	0.000	0.000	0.000	0.000	0.000
52	E	63	THR	0	-0.045	-0.023	35.874	-0.002	-0.002	0.000	0.000	0.000	0.000
53	E	64	ARG	1	0.838	0.931	38.675	0.078	0.078	0.000	0.000	0.000	0.000
54	E	65	ILE	0	-0.008	0.015	32.883	0.003	0.003	0.000	0.000	0.000	0.000
55	E	66	GLY	0	0.007	0.002	37.208	-0.002	-0.002	0.000	0.000	0.000	0.000
56	E	67	GLU	-1	-0.941	-0.970	40.219	-0.069	-0.069	0.000	0.000	0.000	0.000
57	E	68	LEU	0	-0.024	-0.005	34.761	0.005	0.005	0.000	0.000	0.000	0.000
58	E	69	ASP	-1	-0.839	-0.937	38.505	-0.073	-0.073	0.000	0.000	0.000	0.000
59	E	70	PRO	0	-0.024	-0.021	35.476	-0.002	-0.002	0.000	0.000	0.000	0.000
60	E	71	ALA	0	-0.026	-0.003	35.149	-0.004	-0.004	0.000	0.000	0.000	0.000
61	E	72	LYS	1	0.818	0.919	34.877	0.052	0.052	0.000	0.000	0.000	0.000
62	E	73	THR	0	0.018	0.021	28.638	-0.004	-0.004	0.000	0.000	0.000	0.000
63	E	74	TYR	0	0.010	-0.008	30.755	0.013	0.013	0.000	0.000	0.000	0.000
64	E	75	VAL	0	-0.008	0.007	27.789	-0.009	-0.009	0.000	0.000	0.000	0.000
65	E	76	VAL	0	0.010	0.016	26.919	0.009	0.009	0.000	0.000	0.000	0.000
66	E	77	TYR	0	0.019	0.013	27.448	0.001	0.001	0.000	0.000	0.000	0.000
67	E	78	ASP	-1	-0.776	-0.901	27.279	-0.080	-0.080	0.000	0.000	0.000	0.000
68	E	79	TRP	0	-0.025	0.002	28.648	0.016	0.016	0.000	0.000	0.000	0.000
69	E	80	THR	0	-0.098	-0.045	27.722	0.009	0.009	0.000	0.000	0.000	0.000
70	E	81	GLY	0	0.012	-0.002	24.678	-0.003	-0.003	0.000	0.000	0.000	0.000
71	E	82	GLY	0	0.048	0.033	23.210	-0.006	-0.006	0.000	0.000	0.000	0.000
72	E	83	THR	0	-0.055	-0.035	23.177	-0.029	-0.029	0.000	0.000	0.000	0.000
73	E	84	THR	0	0.043	0.003	23.763	-0.007	-0.007	0.000	0.000	0.000	0.000
74	E	85	LEU	0	0.005	0.021	25.185	-0.014	-0.014	0.000	0.000	0.000	0.000
75	E	86	GLY	0	0.024	0.026	26.117	-0.001	-0.001	0.000	0.000	0.000	0.000
76	E	87	LYS	1	0.929	0.957	19.324	0.189	0.189	0.000	0.000	0.000	0.000
77	E	88	THR	0	-0.046	-0.025	24.140	-0.015	-0.015	0.000	0.000	0.000	0.000
78	E	89	ALA	0	0.028	0.003	26.895	-0.004	-0.004	0.000	0.000	0.000	0.000
79	E	90	LEU	0	0.024	0.027	22.126	0.001	0.001	0.000	0.000	0.000	0.000
80	E	91	LEU	0	0.005	0.003	23.494	-0.008	-0.008	0.000	0.000	0.000	0.000
81	E	92	VAL	0	-0.042	-0.013	25.653	-0.002	-0.002	0.000	0.000	0.000	0.000
82	E	93	LEU	0	0.003	-0.014	28.452	0.002	0.002	0.000	0.000	0.000	0.000
83	E	94	LEU	0	0.018	0.001	22.858	0.002	0.002	0.000	0.000	0.000	0.000
84	E	95	SER	0	-0.077	-0.035	26.922	-0.014	-0.014	0.000	0.000	0.000	0.000
85	E	96	ALA	0	-0.074	-0.037	28.176	0.003	0.003	0.000	0.000	0.000	0.000
86	E	97	GLY	0	-0.015	-0.001	29.616	0.009	0.009	0.000	0.000	0.000	0.000
87	E	98	PHE	0	-0.057	-0.003	30.506	0.009	0.009	0.000	0.000	0.000	0.000
88	E	99	GLU	-1	-0.885	-0.932	26.972	-0.193	-0.193	0.000	0.000	0.000	0.000
89	E	100	ALA	0	-0.046	-0.048	26.600	0.019	0.019	0.000	0.000	0.000	0.000
90	E	101	TYR	0	-0.024	-0.010	22.053	-0.008	-0.008	0.000	0.000	0.000	0.000
91	E	102	GLU	-1	-0.860	-0.951	22.585	-0.138	-0.138	0.000	0.000	0.000	0.000
92	E	103	LEU	0	-0.041	-0.045	23.936	0.007	0.007	0.000	0.000	0.000	0.000
93	E	104	ALA	0	-0.055	-0.021	22.804	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:2:ASN)