FMO DATABASE

FMODB ID: 3Q69L

Calculation Name: 4H22-A-Xray372

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: 2023-06-20

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	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	81
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-401529.492488
FMO2-HF: Nuclear repulsion	366352.42634
FMO2-HF: Total energy	-35177.066148
FMO2-MP2: Total energy	-35277.825484

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:168:GLU)

Summations of interaction energy for fragment #1(A:168: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.
-91.69	-88.621	0.394	-1.437	-2.025	0.005

Interaction energy analysis for fragmet #1(A:168:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.887 / q_NPA : -0.946

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	170	LYS	1	0.861	0.921	3.834	-57.018	-54.769	-0.020	-1.110	-1.118	0.004
4	A	171	TYR	0	0.050	0.027	2.774	-6.270	-5.554	0.415	-0.310	-0.821	0.001
5	A	172	LYS	1	1.030	1.016	4.461	-27.970	-27.866	-0.001	-0.017	-0.086	0.000
6	A	173	LYS	1	0.946	0.950	7.272	-23.917	-23.917	0.000	0.000	0.000	0.000
7	A	174	ALA	0	0.013	0.019	7.498	-2.170	-2.170	0.000	0.000	0.000	0.000
8	A	175	MET	0	0.054	0.023	8.612	-1.423	-1.423	0.000	0.000	0.000	0.000
9	A	176	VAL	0	-0.048	-0.013	10.532	-1.497	-1.497	0.000	0.000	0.000	0.000
10	A	177	SER	0	-0.002	-0.006	12.447	-1.278	-1.278	0.000	0.000	0.000	0.000
11	A	178	ASN	0	-0.016	-0.010	12.567	-0.517	-0.517	0.000	0.000	0.000	0.000
12	A	179	ALA	0	0.025	0.016	14.589	-0.890	-0.890	0.000	0.000	0.000	0.000
13	A	180	GLN	0	-0.022	-0.003	16.708	-1.170	-1.170	0.000	0.000	0.000	0.000
14	A	181	LEU	0	0.007	0.003	16.671	-0.640	-0.640	0.000	0.000	0.000	0.000
15	A	182	ASP	-1	-0.923	-0.959	18.771	13.100	13.100	0.000	0.000	0.000	0.000
16	A	183	ASN	0	-0.020	-0.012	20.595	-0.891	-0.891	0.000	0.000	0.000	0.000
17	A	184	GLU	-1	-0.913	-0.973	22.318	12.410	12.410	0.000	0.000	0.000	0.000
18	A	185	LYS	1	0.932	0.974	23.350	-12.466	-12.466	0.000	0.000	0.000	0.000
19	A	186	THR	0	-0.015	-0.012	24.725	-0.501	-0.501	0.000	0.000	0.000	0.000
20	A	187	ASN	0	0.019	0.002	26.937	-0.690	-0.690	0.000	0.000	0.000	0.000
21	A	188	PHE	0	-0.017	0.000	26.715	-0.333	-0.333	0.000	0.000	0.000	0.000
22	A	189	MET	0	-0.048	-0.021	26.891	-0.322	-0.322	0.000	0.000	0.000	0.000
23	A	190	TYR	0	0.048	0.025	30.501	-0.351	-0.351	0.000	0.000	0.000	0.000
24	A	191	GLN	0	0.004	-0.003	32.892	-0.064	-0.064	0.000	0.000	0.000	0.000
25	A	192	VAL	0	-0.048	-0.022	33.434	-0.272	-0.272	0.000	0.000	0.000	0.000
26	A	193	ASP	-1	-0.903	-0.946	35.640	8.064	8.064	0.000	0.000	0.000	0.000
27	A	194	THR	0	-0.026	-0.011	37.254	-0.250	-0.250	0.000	0.000	0.000	0.000
28	A	195	LEU	0	-0.015	-0.011	36.982	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	196	LYS	1	0.924	0.957	37.528	-8.037	-8.037	0.000	0.000	0.000	0.000
30	A	197	ASP	-1	-0.879	-0.920	41.747	6.913	6.913	0.000	0.000	0.000	0.000
31	A	198	MET	0	-0.058	-0.036	43.057	-0.121	-0.121	0.000	0.000	0.000	0.000
32	A	199	LEU	0	-0.035	-0.027	42.515	-0.147	-0.147	0.000	0.000	0.000	0.000
33	A	200	LEU	0	0.019	0.016	46.056	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	201	GLU	-1	-0.905	-0.950	47.944	5.861	5.861	0.000	0.000	0.000	0.000
35	A	202	LEU	0	-0.029	-0.014	48.371	-0.145	-0.145	0.000	0.000	0.000	0.000
36	A	203	GLU	-1	-0.969	-0.997	48.727	6.139	6.139	0.000	0.000	0.000	0.000
37	A	204	GLU	-1	-0.937	-0.950	52.221	5.630	5.630	0.000	0.000	0.000	0.000
38	A	205	GLN	0	-0.003	-0.002	52.754	-0.192	-0.192	0.000	0.000	0.000	0.000
39	A	206	LEU	0	-0.074	-0.032	53.519	-0.137	-0.137	0.000	0.000	0.000	0.000
40	A	207	ALA	0	-0.033	-0.021	56.001	-0.122	-0.122	0.000	0.000	0.000	0.000
41	A	208	GLU	-1	-0.774	-0.862	57.930	4.896	4.896	0.000	0.000	0.000	0.000
42	A	209	SER	0	-0.009	-0.005	59.270	-0.145	-0.145	0.000	0.000	0.000	0.000
43	A	210	ARG	1	0.937	0.950	55.646	-5.558	-5.558	0.000	0.000	0.000	0.000
44	A	211	ARG	1	0.830	0.910	61.819	-4.922	-4.922	0.000	0.000	0.000	0.000
45	A	212	GLN	0	-0.009	-0.022	63.241	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	213	TYR	0	-0.062	-0.020	64.781	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	214	GLU	-1	-0.934	-0.974	65.652	4.588	4.588	0.000	0.000	0.000	0.000
48	A	215	GLU	-1	-0.958	-0.977	68.047	4.414	4.414	0.000	0.000	0.000	0.000
49	A	216	LYS	1	0.958	0.987	69.642	-4.442	-4.442	0.000	0.000	0.000	0.000
50	A	217	ASN	0	0.015	0.017	70.460	-0.100	-0.100	0.000	0.000	0.000	0.000
51	A	218	LYS	1	0.964	0.973	72.168	-4.370	-4.370	0.000	0.000	0.000	0.000
52	A	219	GLU	-1	-0.923	-0.970	73.696	4.184	4.184	0.000	0.000	0.000	0.000
53	A	220	PHE	0	-0.041	-0.019	75.015	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	221	GLU	-1	-0.865	-0.930	75.730	4.048	4.048	0.000	0.000	0.000	0.000
55	A	222	ARG	1	0.926	0.948	78.357	-3.973	-3.973	0.000	0.000	0.000	0.000
56	A	223	GLU	-1	-0.961	-0.961	79.688	3.822	3.822	0.000	0.000	0.000	0.000
57	A	224	LYS	1	0.926	0.951	78.466	-4.091	-4.091	0.000	0.000	0.000	0.000
58	A	225	HIS	0	-0.030	-0.002	82.415	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	226	ALA	0	0.019	-0.004	84.325	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	227	HIS	0	-0.008	-0.010	85.119	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	228	SER	0	-0.013	0.004	86.264	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	229	ILE	0	-0.048	-0.024	88.584	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	230	LEU	0	0.046	0.015	89.724	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	231	GLN	0	-0.028	-0.005	88.023	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	232	PHE	0	-0.029	0.002	92.582	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	233	GLN	0	0.056	0.016	94.036	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	234	PHE	0	-0.030	-0.019	95.262	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	235	ALA	0	-0.015	-0.015	96.743	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	236	GLU	-1	-0.879	-0.938	98.477	3.139	3.139	0.000	0.000	0.000	0.000
70	A	237	VAL	0	-0.036	-0.026	100.292	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	238	LYS	1	0.915	0.962	99.113	-3.238	-3.238	0.000	0.000	0.000	0.000
72	A	239	GLU	-1	-0.977	-0.991	102.231	3.071	3.071	0.000	0.000	0.000	0.000
73	A	240	ALA	0	-0.040	-0.013	104.608	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	241	LEU	0	-0.047	-0.014	104.375	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	242	LYS	1	0.984	0.996	105.340	-3.042	-3.042	0.000	0.000	0.000	0.000
76	A	243	GLN	0	0.020	0.003	108.109	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	244	ARG	1	0.898	0.939	110.530	-2.892	-2.892	0.000	0.000	0.000	0.000
78	A	245	GLU	-1	-0.915	-0.958	107.590	2.974	2.974	0.000	0.000	0.000	0.000
79	A	246	GLU	-1	-0.943	-0.969	110.510	2.887	2.887	0.000	0.000	0.000	0.000
80	A	247	MET	0	-0.087	-0.026	113.455	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	248	LEU	0	-0.062	-0.018	113.911	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:168:GLU)