FMO DATABASE

FMODB ID: LJ1Z9

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	OptHSide
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	-402565.202785
FMO2-HF: Nuclear repulsion	367387.177955
FMO2-HF: Total energy	-35178.02483
FMO2-MP2: Total energy	-35278.83596

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.
-95.684	-92.619	0.533	-1.466	-2.132	0.004

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 : -0.896 / q_NPA : -0.956

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	0.830	0.894	3.834	-59.030	-56.822	-0.020	-1.062	-1.126	0.004
4	A	171	TYR	0	0.047	0.028	2.655	-6.452	-5.714	0.553	-0.383	-0.908	0.000
5	A	172	LYS	1	1.035	1.017	4.434	-28.513	-28.394	0.000	-0.021	-0.098	0.000
6	A	173	LYS	1	0.947	0.959	7.263	-24.193	-24.193	0.000	0.000	0.000	0.000
7	A	174	ALA	0	0.017	0.014	7.416	-2.257	-2.257	0.000	0.000	0.000	0.000
8	A	175	MET	0	0.040	0.019	8.273	-1.469	-1.469	0.000	0.000	0.000	0.000
9	A	176	VAL	0	-0.042	-0.014	10.522	-1.530	-1.530	0.000	0.000	0.000	0.000
10	A	177	SER	0	0.006	0.000	12.420	-1.272	-1.272	0.000	0.000	0.000	0.000
11	A	178	ASN	0	-0.016	-0.003	12.654	-0.586	-0.586	0.000	0.000	0.000	0.000
12	A	179	ALA	0	0.009	0.002	14.569	-0.940	-0.940	0.000	0.000	0.000	0.000
13	A	180	GLN	0	-0.059	-0.031	16.692	-0.654	-0.654	0.000	0.000	0.000	0.000
14	A	181	LEU	0	0.015	0.006	16.361	-0.642	-0.642	0.000	0.000	0.000	0.000
15	A	182	ASP	-1	-0.840	-0.906	18.782	12.839	12.839	0.000	0.000	0.000	0.000
16	A	183	ASN	0	0.011	0.002	20.581	-0.974	-0.974	0.000	0.000	0.000	0.000
17	A	184	GLU	-1	-0.869	-0.924	22.133	12.448	12.448	0.000	0.000	0.000	0.000
18	A	185	LYS	1	0.869	0.919	22.334	-12.916	-12.916	0.000	0.000	0.000	0.000
19	A	186	THR	0	-0.023	-0.019	24.665	-0.495	-0.495	0.000	0.000	0.000	0.000
20	A	187	ASN	0	-0.052	-0.035	26.304	-0.690	-0.690	0.000	0.000	0.000	0.000
21	A	188	PHE	0	0.009	0.010	26.129	-0.336	-0.336	0.000	0.000	0.000	0.000
22	A	189	MET	0	-0.048	-0.015	27.054	-0.337	-0.337	0.000	0.000	0.000	0.000
23	A	190	TYR	0	0.044	0.022	30.284	-0.352	-0.352	0.000	0.000	0.000	0.000
24	A	191	GLN	0	-0.010	-0.005	32.517	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	192	VAL	0	-0.028	-0.015	33.498	-0.279	-0.279	0.000	0.000	0.000	0.000
26	A	193	ASP	-1	-0.852	-0.915	35.627	8.064	8.064	0.000	0.000	0.000	0.000
27	A	194	THR	0	0.009	0.003	37.558	-0.206	-0.206	0.000	0.000	0.000	0.000
28	A	195	LEU	0	-0.016	-0.011	37.026	-0.212	-0.212	0.000	0.000	0.000	0.000
29	A	196	LYS	1	0.841	0.916	36.646	-8.197	-8.197	0.000	0.000	0.000	0.000
30	A	197	ASP	-1	-0.897	-0.933	41.727	6.938	6.938	0.000	0.000	0.000	0.000
31	A	198	MET	0	-0.060	-0.036	42.973	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	199	LEU	0	-0.026	-0.023	42.513	-0.151	-0.151	0.000	0.000	0.000	0.000
33	A	200	LEU	0	0.014	0.017	46.036	-0.143	-0.143	0.000	0.000	0.000	0.000
34	A	201	GLU	-1	-0.857	-0.921	47.924	5.838	5.838	0.000	0.000	0.000	0.000
35	A	202	LEU	0	-0.036	-0.011	48.263	-0.141	-0.141	0.000	0.000	0.000	0.000
36	A	203	GLU	-1	-0.979	-1.000	48.952	6.104	6.104	0.000	0.000	0.000	0.000
37	A	204	GLU	-1	-0.923	-0.946	52.198	5.578	5.578	0.000	0.000	0.000	0.000
38	A	205	GLN	0	-0.045	-0.037	52.630	-0.178	-0.178	0.000	0.000	0.000	0.000
39	A	206	LEU	0	-0.066	-0.030	53.454	-0.138	-0.138	0.000	0.000	0.000	0.000
40	A	207	ALA	0	-0.030	-0.018	55.973	-0.123	-0.123	0.000	0.000	0.000	0.000
41	A	208	GLU	-1	-0.710	-0.812	57.905	4.853	4.853	0.000	0.000	0.000	0.000
42	A	209	SER	0	-0.012	-0.001	59.210	-0.108	-0.108	0.000	0.000	0.000	0.000
43	A	210	ARG	1	0.936	0.949	55.576	-5.572	-5.572	0.000	0.000	0.000	0.000
44	A	211	ARG	1	0.769	0.847	61.790	-4.903	-4.903	0.000	0.000	0.000	0.000
45	A	212	GLN	0	-0.062	-0.047	63.318	-0.102	-0.102	0.000	0.000	0.000	0.000
46	A	213	TYR	0	-0.035	-0.014	64.731	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	214	GLU	-1	-0.838	-0.922	66.146	4.476	4.476	0.000	0.000	0.000	0.000
48	A	215	GLU	-1	-0.899	-0.934	68.018	4.478	4.478	0.000	0.000	0.000	0.000
49	A	216	LYS	1	0.839	0.902	69.613	-4.433	-4.433	0.000	0.000	0.000	0.000
50	A	217	ASN	0	-0.038	-0.009	70.283	-0.119	-0.119	0.000	0.000	0.000	0.000
51	A	218	LYS	1	0.892	0.932	70.361	-4.512	-4.512	0.000	0.000	0.000	0.000
52	A	219	GLU	-1	-0.828	-0.893	73.980	4.187	4.187	0.000	0.000	0.000	0.000
53	A	220	PHE	0	-0.011	-0.010	75.012	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	221	GLU	-1	-0.806	-0.878	75.771	4.035	4.035	0.000	0.000	0.000	0.000
55	A	222	ARG	1	0.833	0.892	78.330	-3.959	-3.959	0.000	0.000	0.000	0.000
56	A	223	GLU	-1	-0.830	-0.889	79.644	3.824	3.824	0.000	0.000	0.000	0.000
57	A	224	LYS	1	0.812	0.881	77.908	-4.113	-4.113	0.000	0.000	0.000	0.000
58	A	225	HIS	0	-0.013	0.008	82.387	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	226	ALA	0	0.029	0.003	84.299	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	227	HIS	0	-0.007	-0.008	84.639	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	228	SER	0	-0.022	-0.010	86.088	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	229	ILE	0	-0.029	-0.014	88.553	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	230	LEU	0	0.030	0.013	90.060	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	231	GLN	0	-0.047	-0.019	87.472	-0.059	-0.059	0.000	0.000	0.000	0.000
65	A	232	PHE	0	-0.026	0.004	92.548	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	233	GLN	0	0.053	0.016	94.214	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	234	PHE	0	-0.027	-0.021	95.273	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	235	ALA	0	-0.005	-0.009	96.710	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	236	GLU	-1	-0.886	-0.943	98.442	3.159	3.159	0.000	0.000	0.000	0.000
70	A	237	VAL	0	-0.034	-0.028	100.180	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	238	LYS	1	0.915	0.964	98.682	-3.250	-3.250	0.000	0.000	0.000	0.000
72	A	239	GLU	-1	-0.969	-0.984	102.197	3.069	3.069	0.000	0.000	0.000	0.000
73	A	240	ALA	0	-0.049	-0.019	104.572	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	241	LEU	0	-0.048	-0.015	104.261	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	242	LYS	1	0.884	0.928	105.901	-2.992	-2.992	0.000	0.000	0.000	0.000
76	A	243	GLN	0	0.012	-0.005	108.074	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	244	ARG	1	0.885	0.934	110.386	-2.899	-2.899	0.000	0.000	0.000	0.000
78	A	245	GLU	-1	-0.913	-0.952	107.470	2.977	2.977	0.000	0.000	0.000	0.000
79	A	246	GLU	-1	-0.850	-0.907	110.850	2.903	2.903	0.000	0.000	0.000	0.000
80	A	247	MET	0	-0.076	-0.020	113.419	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	248	LEU	0	-0.047	-0.012	113.488	-0.025	-0.025	0.000	0.000	0.000	0.000

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