FMO DATABASE

FMODB ID: 9G342

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	OptAll
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	-402758.617802
FMO2-HF: Nuclear repulsion	367580.256485
FMO2-HF: Total energy	-35178.361317
FMO2-MP2: Total energy	-35279.107843

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.
-125.507	-120.91	0.802	-2.297	-3.101	0.012

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 : -0.850 / q_NPA : -0.926

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	0.839	0.897	3.355	-76.544	-73.350	0.033	-1.498	-1.729	0.009
4	A	171	TYR	0	0.035	0.026	2.637	-10.454	-9.174	0.769	-0.776	-1.273	0.003
5	A	172	LYS	1	1.030	1.012	4.354	-32.802	-32.679	0.000	-0.023	-0.099	0.000
6	A	173	LYS	1	0.952	0.970	6.973	-26.825	-26.825	0.000	0.000	0.000	0.000
7	A	174	ALA	0	0.022	0.017	7.457	-2.754	-2.754	0.000	0.000	0.000	0.000
8	A	175	MET	0	0.019	0.012	7.763	-1.883	-1.883	0.000	0.000	0.000	0.000
9	A	176	VAL	0	-0.009	-0.004	10.226	-1.833	-1.833	0.000	0.000	0.000	0.000
10	A	177	SER	0	0.005	0.000	12.269	-1.433	-1.433	0.000	0.000	0.000	0.000
11	A	178	ASN	0	-0.029	-0.015	12.776	-0.631	-0.631	0.000	0.000	0.000	0.000
12	A	179	ALA	0	-0.004	0.001	14.474	-1.097	-1.097	0.000	0.000	0.000	0.000
13	A	180	GLN	0	-0.055	-0.035	16.462	-0.764	-0.764	0.000	0.000	0.000	0.000
14	A	181	LEU	0	0.018	0.007	16.360	-0.687	-0.687	0.000	0.000	0.000	0.000
15	A	182	ASP	-1	-0.819	-0.895	18.701	12.914	12.914	0.000	0.000	0.000	0.000
16	A	183	ASN	0	0.034	0.020	20.525	-1.085	-1.085	0.000	0.000	0.000	0.000
17	A	184	GLU	-1	-0.866	-0.912	22.156	12.982	12.982	0.000	0.000	0.000	0.000
18	A	185	LYS	1	0.815	0.894	21.662	-13.392	-13.392	0.000	0.000	0.000	0.000
19	A	186	THR	0	-0.020	-0.027	24.133	-0.550	-0.550	0.000	0.000	0.000	0.000
20	A	187	ASN	0	-0.056	-0.037	26.118	-0.735	-0.735	0.000	0.000	0.000	0.000
21	A	188	PHE	0	0.007	-0.001	25.814	-0.363	-0.363	0.000	0.000	0.000	0.000
22	A	189	MET	0	-0.037	-0.007	26.823	-0.345	-0.345	0.000	0.000	0.000	0.000
23	A	190	TYR	0	0.059	0.032	29.699	-0.380	-0.380	0.000	0.000	0.000	0.000
24	A	191	GLN	0	-0.022	-0.001	32.210	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	192	VAL	0	-0.013	-0.011	33.116	-0.275	-0.275	0.000	0.000	0.000	0.000
26	A	193	ASP	-1	-0.874	-0.925	34.923	8.322	8.322	0.000	0.000	0.000	0.000
27	A	194	THR	0	0.006	-0.013	36.907	-0.220	-0.220	0.000	0.000	0.000	0.000
28	A	195	LEU	0	-0.011	-0.013	37.066	-0.219	-0.219	0.000	0.000	0.000	0.000
29	A	196	LYS	1	0.806	0.900	36.460	-8.342	-8.342	0.000	0.000	0.000	0.000
30	A	197	ASP	-1	-0.879	-0.931	41.867	7.102	7.102	0.000	0.000	0.000	0.000
31	A	198	MET	0	-0.046	-0.030	42.449	-0.109	-0.109	0.000	0.000	0.000	0.000
32	A	199	LEU	0	-0.035	-0.017	42.473	-0.149	-0.149	0.000	0.000	0.000	0.000
33	A	200	LEU	0	0.021	0.018	45.950	-0.141	-0.141	0.000	0.000	0.000	0.000
34	A	201	GLU	-1	-0.861	-0.911	47.891	5.951	5.951	0.000	0.000	0.000	0.000
35	A	202	LEU	0	-0.023	-0.009	48.261	-0.150	-0.150	0.000	0.000	0.000	0.000
36	A	203	GLU	-1	-0.972	-0.998	48.944	6.203	6.203	0.000	0.000	0.000	0.000
37	A	204	GLU	-1	-0.936	-0.956	51.911	5.639	5.639	0.000	0.000	0.000	0.000
38	A	205	GLN	0	-0.050	-0.047	52.640	-0.189	-0.189	0.000	0.000	0.000	0.000
39	A	206	LEU	0	-0.050	-0.020	53.546	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	207	ALA	0	-0.037	-0.022	55.933	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	208	GLU	-1	-0.714	-0.818	57.807	4.913	4.913	0.000	0.000	0.000	0.000
42	A	209	SER	0	-0.041	-0.015	58.979	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	210	ARG	1	0.934	0.953	55.344	-5.671	-5.671	0.000	0.000	0.000	0.000
44	A	211	ARG	1	0.735	0.833	61.777	-4.955	-4.955	0.000	0.000	0.000	0.000
45	A	212	GLN	0	-0.023	-0.026	63.093	-0.103	-0.103	0.000	0.000	0.000	0.000
46	A	213	TYR	0	-0.026	-0.005	64.638	-0.088	-0.088	0.000	0.000	0.000	0.000
47	A	214	GLU	-1	-0.777	-0.886	66.089	4.513	4.513	0.000	0.000	0.000	0.000
48	A	215	GLU	-1	-0.877	-0.913	68.001	4.563	4.563	0.000	0.000	0.000	0.000
49	A	216	LYS	1	0.824	0.881	69.494	-4.496	-4.496	0.000	0.000	0.000	0.000
50	A	217	ASN	0	-0.059	-0.024	69.919	-0.097	-0.097	0.000	0.000	0.000	0.000
51	A	218	LYS	1	0.823	0.892	70.300	-4.577	-4.577	0.000	0.000	0.000	0.000
52	A	219	GLU	-1	-0.826	-0.888	73.957	4.244	4.244	0.000	0.000	0.000	0.000
53	A	220	PHE	0	0.011	0.003	74.791	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	221	GLU	-1	-0.798	-0.884	75.741	4.093	4.093	0.000	0.000	0.000	0.000
55	A	222	ARG	1	0.820	0.886	78.269	-3.993	-3.993	0.000	0.000	0.000	0.000
56	A	223	GLU	-1	-0.790	-0.872	79.760	3.857	3.857	0.000	0.000	0.000	0.000
57	A	224	LYS	1	0.788	0.882	77.680	-4.173	-4.173	0.000	0.000	0.000	0.000
58	A	225	HIS	0	-0.006	0.018	82.378	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	226	ALA	0	0.015	0.000	84.235	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	227	HIS	0	0.030	0.009	84.780	-0.076	-0.076	0.000	0.000	0.000	0.000
61	A	228	SER	0	-0.029	-0.022	85.830	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	229	ILE	0	-0.036	-0.015	88.382	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	230	LEU	0	0.010	0.008	89.677	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	231	GLN	0	-0.046	-0.035	87.491	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	232	PHE	0	-0.028	0.005	92.545	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	233	GLN	0	0.046	0.016	94.436	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	234	PHE	0	-0.029	-0.014	95.154	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	235	ALA	0	-0.014	-0.009	96.780	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	236	GLU	-1	-0.893	-0.955	98.536	3.202	3.202	0.000	0.000	0.000	0.000
70	A	237	VAL	0	-0.025	-0.019	100.032	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	238	LYS	1	0.937	0.970	98.875	-3.283	-3.283	0.000	0.000	0.000	0.000
72	A	239	GLU	-1	-0.920	-0.952	102.321	3.078	3.078	0.000	0.000	0.000	0.000
73	A	240	ALA	0	-0.032	-0.020	104.752	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	241	LEU	0	-0.050	-0.010	104.131	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	242	LYS	1	0.897	0.928	105.714	-3.034	-3.034	0.000	0.000	0.000	0.000
76	A	243	GLN	0	-0.031	-0.021	107.827	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	244	ARG	1	0.859	0.924	110.046	-2.938	-2.938	0.000	0.000	0.000	0.000
78	A	245	GLU	-1	-0.912	-0.951	107.101	3.009	3.009	0.000	0.000	0.000	0.000
79	A	246	GLU	-1	-0.838	-0.914	110.557	2.930	2.930	0.000	0.000	0.000	0.000
80	A	247	MET	0	-0.074	-0.016	113.175	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	248	LEU	0	-0.063	-0.020	113.329	-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)