FMO DATABASE

FMODB ID: 3QN9L

Calculation Name: 4H22-A-Xray321

Preferred Name: Leucine-rich repeat flightless-interacting protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4H22

Chain ID: A

ChEMBL ID: CHEMBL4295838

UniProt ID: Q32MZ4

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	83
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-404214.280417
FMO2-HF: Nuclear repulsion	368866.336221
FMO2-HF: Total energy	-35347.944197
FMO2-MP2: Total energy	-35449.233665

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:167:ACE )

Summations of interaction energy for fragment #1(A:167:ACE )

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.
1.218	2.61	-0.003	-0.694	-0.695	-0.001

Interaction energy analysis for fragmet #1(A:167:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.009

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	169	GLU	-1	-0.879	-0.946	3.726	0.876	2.268	-0.003	-0.694	-0.695	-0.001
4	A	170	LYS	1	0.874	0.925	4.819	-0.414	-0.414	0.000	0.000	0.000	0.000
5	A	171	TYR	0	0.062	0.035	5.893	0.122	0.122	0.000	0.000	0.000	0.000
6	A	172	LYS	1	1.033	1.018	7.532	0.408	0.408	0.000	0.000	0.000	0.000
7	A	173	LYS	1	0.943	0.949	9.811	0.091	0.091	0.000	0.000	0.000	0.000
8	A	174	ALA	0	0.009	0.016	9.466	0.068	0.068	0.000	0.000	0.000	0.000
9	A	175	MET	0	0.056	0.025	11.320	0.024	0.024	0.000	0.000	0.000	0.000
10	A	176	VAL	0	-0.049	-0.014	13.702	0.046	0.046	0.000	0.000	0.000	0.000
11	A	177	SER	0	-0.025	-0.014	14.535	0.033	0.033	0.000	0.000	0.000	0.000
12	A	178	ASN	0	0.019	0.004	15.283	0.018	0.018	0.000	0.000	0.000	0.000
13	A	179	ALA	0	0.022	0.015	17.099	0.017	0.017	0.000	0.000	0.000	0.000
14	A	180	GLN	0	-0.025	-0.004	19.332	0.013	0.013	0.000	0.000	0.000	0.000
15	A	181	LEU	0	0.012	0.006	18.330	0.010	0.010	0.000	0.000	0.000	0.000
16	A	182	ASP	-1	-0.927	-0.960	21.373	-0.118	-0.118	0.000	0.000	0.000	0.000
17	A	183	ASN	0	-0.019	-0.011	23.231	0.009	0.009	0.000	0.000	0.000	0.000
18	A	184	GLU	-1	-0.915	-0.973	23.897	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	185	LYS	1	0.932	0.974	25.528	0.092	0.092	0.000	0.000	0.000	0.000
20	A	186	THR	0	-0.016	-0.013	27.390	0.005	0.005	0.000	0.000	0.000	0.000
21	A	187	ASN	0	0.016	0.001	29.339	0.005	0.005	0.000	0.000	0.000	0.000
22	A	188	PHE	0	-0.013	0.001	28.140	0.005	0.005	0.000	0.000	0.000	0.000
23	A	189	MET	0	-0.049	-0.022	29.470	0.003	0.003	0.000	0.000	0.000	0.000
24	A	190	TYR	0	0.049	0.025	33.535	0.003	0.003	0.000	0.000	0.000	0.000
25	A	191	GLN	0	0.004	-0.003	34.718	0.002	0.002	0.000	0.000	0.000	0.000
26	A	192	VAL	0	-0.048	-0.022	35.356	0.003	0.003	0.000	0.000	0.000	0.000
27	A	193	ASP	-1	-0.903	-0.946	37.887	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	194	THR	0	-0.027	-0.011	39.697	0.003	0.003	0.000	0.000	0.000	0.000
29	A	195	LEU	0	-0.016	-0.011	38.799	0.002	0.002	0.000	0.000	0.000	0.000
30	A	196	LYS	1	0.925	0.958	39.587	0.031	0.031	0.000	0.000	0.000	0.000
31	A	197	ASP	-1	-0.879	-0.920	43.827	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	198	MET	0	-0.059	-0.036	45.091	0.001	0.001	0.000	0.000	0.000	0.000
33	A	199	LEU	0	-0.033	-0.026	44.126	0.001	0.001	0.000	0.000	0.000	0.000
34	A	200	LEU	0	0.018	0.016	47.940	0.001	0.001	0.000	0.000	0.000	0.000
35	A	201	GLU	-1	-0.904	-0.949	50.106	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	202	LEU	0	-0.028	-0.014	50.008	0.001	0.001	0.000	0.000	0.000	0.000
37	A	203	GLU	-1	-0.971	-0.998	50.469	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	204	GLU	-1	-0.936	-0.949	54.057	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	205	GLN	0	-0.003	-0.002	54.852	0.002	0.002	0.000	0.000	0.000	0.000
40	A	206	LEU	0	-0.075	-0.033	54.922	0.001	0.001	0.000	0.000	0.000	0.000
41	A	207	ALA	0	-0.032	-0.020	57.685	0.001	0.001	0.000	0.000	0.000	0.000
42	A	208	GLU	-1	-0.774	-0.863	59.654	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	209	SER	0	-0.008	-0.004	60.866	0.001	0.001	0.000	0.000	0.000	0.000
44	A	210	ARG	1	0.935	0.950	56.940	0.008	0.008	0.000	0.000	0.000	0.000
45	A	211	ARG	1	0.832	0.910	63.345	0.010	0.010	0.000	0.000	0.000	0.000
46	A	212	GLN	0	-0.011	-0.023	65.126	0.000	0.000	0.000	0.000	0.000	0.000
47	A	213	TYR	0	-0.063	-0.021	66.281	0.000	0.000	0.000	0.000	0.000	0.000
48	A	214	GLU	-1	-0.933	-0.974	67.099	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	215	GLU	-1	-0.958	-0.977	69.549	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	216	LYS	1	0.958	0.987	71.195	0.006	0.006	0.000	0.000	0.000	0.000
51	A	217	ASN	0	0.015	0.018	71.757	0.001	0.001	0.000	0.000	0.000	0.000
52	A	218	LYS	1	0.966	0.973	73.561	0.006	0.006	0.000	0.000	0.000	0.000
53	A	219	GLU	-1	-0.924	-0.970	75.459	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	220	PHE	0	-0.042	-0.020	76.336	0.000	0.000	0.000	0.000	0.000	0.000
55	A	221	GLU	-1	-0.864	-0.930	77.000	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	222	ARG	1	0.925	0.947	79.697	0.005	0.005	0.000	0.000	0.000	0.000
57	A	223	GLU	-1	-0.961	-0.960	81.174	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	224	LYS	1	0.924	0.950	79.485	0.003	0.003	0.000	0.000	0.000	0.000
59	A	225	HIS	0	-0.026	-0.001	83.744	0.000	0.000	0.000	0.000	0.000	0.000
60	A	226	ALA	0	0.017	-0.005	85.701	0.000	0.000	0.000	0.000	0.000	0.000
61	A	227	HIS	0	-0.006	-0.009	86.365	0.000	0.000	0.000	0.000	0.000	0.000
62	A	228	SER	0	-0.012	0.005	87.446	0.000	0.000	0.000	0.000	0.000	0.000
63	A	229	ILE	0	-0.050	-0.025	89.826	0.000	0.000	0.000	0.000	0.000	0.000
64	A	230	LEU	0	0.046	0.015	91.265	0.000	0.000	0.000	0.000	0.000	0.000
65	A	231	GLN	0	-0.030	-0.006	89.131	0.000	0.000	0.000	0.000	0.000	0.000
66	A	232	PHE	0	-0.026	0.003	93.823	0.000	0.000	0.000	0.000	0.000	0.000
67	A	233	GLN	0	0.056	0.015	95.523	0.000	0.000	0.000	0.000	0.000	0.000
68	A	234	PHE	0	-0.030	-0.019	96.629	0.000	0.000	0.000	0.000	0.000	0.000
69	A	235	ALA	0	-0.015	-0.015	97.957	0.000	0.000	0.000	0.000	0.000	0.000
70	A	236	GLU	-1	-0.880	-0.939	99.656	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	237	VAL	0	-0.036	-0.026	101.683	0.000	0.000	0.000	0.000	0.000	0.000
72	A	238	LYS	1	0.911	0.961	100.305	0.002	0.002	0.000	0.000	0.000	0.000
73	A	239	GLU	-1	-0.972	-0.989	103.509	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	240	ALA	0	-0.040	-0.013	105.779	0.000	0.000	0.000	0.000	0.000	0.000
75	A	241	LEU	0	-0.047	-0.014	105.811	0.000	0.000	0.000	0.000	0.000	0.000
76	A	242	LYS	1	0.986	0.996	106.342	0.001	0.001	0.000	0.000	0.000	0.000
77	A	243	GLN	0	0.018	0.003	109.318	0.000	0.000	0.000	0.000	0.000	0.000
78	A	244	ARG	1	0.899	0.938	111.820	0.002	0.002	0.000	0.000	0.000	0.000
79	A	245	GLU	-1	-0.917	-0.960	108.938	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	246	GLU	-1	-0.937	-0.966	111.536	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	247	MET	0	-0.097	-0.030	114.630	0.000	0.000	0.000	0.000	0.000	0.000
82	A	248	LEU	0	-0.062	-0.033	115.333	0.000	0.000	0.000	0.000	0.000	0.000
83	A	249	NME	0	0.002	0.015	117.352	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:167:ACE )