FMO DATABASE

FMODB ID: 2J6JR

Calculation Name: 1LE8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LE8

Chain ID: B

ChEMBL ID:

UniProt ID: P0CY10

Base Structure: X-ray

Registration Date: 2023-09-20

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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-434758.31771
FMO2-HF: Nuclear repulsion	405344.431189
FMO2-HF: Total energy	-29413.886521
FMO2-MP2: Total energy	-29501.276688

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(B:132:ARG)

Summations of interaction energy for fragment #1(B:132:ARG)

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.
83.885	87.404	3.115	-2.689	-3.945	-0.002

Interaction energy analysis for fragmet #1(B:132:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.005 / q_NPA : 1.000

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	B	134	HIS	0	-0.012	0.001	2.506	-0.296	3.113	3.116	-2.677	-3.848	-0.002
4	B	135	ARG	1	0.962	0.975	4.689	26.955	27.065	-0.001	-0.012	-0.097	0.000
5	B	136	PHE	0	0.016	0.015	8.445	-0.580	-0.580	0.000	0.000	0.000	0.000
6	B	137	THR	0	0.058	0.029	11.468	0.522	0.522	0.000	0.000	0.000	0.000
7	B	138	LYS	1	1.021	0.983	14.345	15.892	15.892	0.000	0.000	0.000	0.000
8	B	139	GLU	-1	-0.747	-0.825	16.608	-12.072	-12.072	0.000	0.000	0.000	0.000
9	B	140	ASN	0	0.046	0.023	14.868	0.998	0.998	0.000	0.000	0.000	0.000
10	B	141	VAL	0	-0.050	-0.014	14.212	0.192	0.192	0.000	0.000	0.000	0.000
11	B	142	ARG	1	0.858	0.895	16.864	12.862	12.862	0.000	0.000	0.000	0.000
12	B	143	ILE	0	0.003	0.010	20.107	0.510	0.510	0.000	0.000	0.000	0.000
13	B	144	LEU	0	-0.027	-0.019	15.435	0.334	0.334	0.000	0.000	0.000	0.000
14	B	145	GLU	-1	-0.799	-0.883	19.341	-12.686	-12.686	0.000	0.000	0.000	0.000
15	B	146	SER	0	0.005	0.014	20.987	0.611	0.611	0.000	0.000	0.000	0.000
16	B	147	TRP	0	-0.020	-0.018	21.824	0.224	0.224	0.000	0.000	0.000	0.000
17	B	148	PHE	0	0.024	-0.004	21.053	0.208	0.208	0.000	0.000	0.000	0.000
18	B	149	ALA	0	0.012	0.004	23.414	0.281	0.281	0.000	0.000	0.000	0.000
19	B	150	LYS	1	0.893	0.942	26.208	10.330	10.330	0.000	0.000	0.000	0.000
20	B	151	ASN	0	-0.079	-0.039	26.044	0.473	0.473	0.000	0.000	0.000	0.000
21	B	152	ILE	0	0.023	0.017	26.100	-0.156	-0.156	0.000	0.000	0.000	0.000
22	B	153	GLU	-1	-0.855	-0.926	27.934	-8.627	-8.627	0.000	0.000	0.000	0.000
23	B	154	ASN	0	-0.052	-0.029	28.937	-0.038	-0.038	0.000	0.000	0.000	0.000
24	B	155	PRO	0	0.035	0.050	23.655	-0.226	-0.226	0.000	0.000	0.000	0.000
25	B	156	TYR	0	-0.028	-0.032	23.444	-0.838	-0.838	0.000	0.000	0.000	0.000
26	B	157	LEU	0	-0.041	-0.017	19.541	0.091	0.091	0.000	0.000	0.000	0.000
27	B	158	ASP	-1	-0.736	-0.849	24.114	-9.894	-9.894	0.000	0.000	0.000	0.000
28	B	159	THR	0	-0.007	-0.004	25.812	-0.418	-0.418	0.000	0.000	0.000	0.000
29	B	160	LYS	1	0.949	0.953	26.024	8.986	8.986	0.000	0.000	0.000	0.000
30	B	161	GLY	0	0.015	0.013	25.720	-0.139	-0.139	0.000	0.000	0.000	0.000
31	B	162	LEU	0	-0.013	-0.013	20.296	-0.481	-0.481	0.000	0.000	0.000	0.000
32	B	163	GLU	-1	-0.826	-0.911	21.945	-10.965	-10.965	0.000	0.000	0.000	0.000
33	B	164	ASN	0	0.005	-0.003	23.777	-0.287	-0.287	0.000	0.000	0.000	0.000
34	B	165	LEU	0	0.001	0.013	19.884	-0.206	-0.206	0.000	0.000	0.000	0.000
35	B	166	MET	0	-0.051	-0.031	18.106	-0.513	-0.513	0.000	0.000	0.000	0.000
36	B	167	LYS	1	0.838	0.906	20.359	10.354	10.354	0.000	0.000	0.000	0.000
37	B	168	ASN	0	-0.025	-0.007	22.988	0.213	0.213	0.000	0.000	0.000	0.000
38	B	169	THR	0	-0.006	-0.012	16.800	-0.119	-0.119	0.000	0.000	0.000	0.000
39	B	170	SER	0	-0.006	0.002	17.015	-0.832	-0.832	0.000	0.000	0.000	0.000
40	B	171	LEU	0	-0.069	-0.012	12.108	-0.966	-0.966	0.000	0.000	0.000	0.000
41	B	172	SER	0	0.037	-0.009	12.786	1.141	1.141	0.000	0.000	0.000	0.000
42	B	173	ARG	1	1.019	0.969	13.800	17.193	17.193	0.000	0.000	0.000	0.000
43	B	174	ILE	0	-0.037	-0.001	12.034	0.397	0.397	0.000	0.000	0.000	0.000
44	B	175	GLN	0	0.047	0.043	9.546	1.111	1.111	0.000	0.000	0.000	0.000
45	B	176	ILE	0	0.047	0.034	12.479	0.046	0.046	0.000	0.000	0.000	0.000
46	B	177	LYS	1	0.982	0.985	15.895	14.175	14.175	0.000	0.000	0.000	0.000
47	B	178	ASN	0	0.004	0.001	11.240	1.406	1.406	0.000	0.000	0.000	0.000
48	B	179	TRP	0	0.017	0.016	12.299	0.086	0.086	0.000	0.000	0.000	0.000
49	B	180	VAL	0	0.028	0.010	13.984	0.454	0.454	0.000	0.000	0.000	0.000
50	B	181	ALA	0	-0.044	-0.015	16.131	0.562	0.562	0.000	0.000	0.000	0.000
51	B	182	ALA	0	0.008	0.000	13.415	0.417	0.417	0.000	0.000	0.000	0.000
52	B	183	ARG	1	0.676	0.789	15.475	12.957	12.957	0.000	0.000	0.000	0.000
53	B	184	ARG	1	0.915	0.942	17.774	12.533	12.533	0.000	0.000	0.000	0.000
54	B	185	ALA	0	-0.017	-0.005	17.568	0.441	0.441	0.000	0.000	0.000	0.000
55	B	186	LYS	1	0.933	0.979	17.348	13.563	13.563	0.000	0.000	0.000	0.000
56	B	187	GLU	-1	-0.767	-0.859	19.458	-11.083	-11.083	0.000	0.000	0.000	0.000
57	B	188	LYS	1	0.902	0.961	22.857	11.162	11.162	0.000	0.000	0.000	0.000
58	B	189	THR	0	-0.031	-0.022	20.560	0.225	0.225	0.000	0.000	0.000	0.000
59	B	190	ILE	0	-0.084	-0.044	20.171	-0.038	-0.038	0.000	0.000	0.000	0.000
60	B	191	THR	0	0.003	0.005	23.473	0.025	0.025	0.000	0.000	0.000	0.000
61	B	192	ILE	0	0.005	0.006	27.014	-0.055	-0.055	0.000	0.000	0.000	0.000
62	B	193	ALA	0	0.016	0.015	30.061	0.090	0.090	0.000	0.000	0.000	0.000
63	B	194	PRO	0	0.031	0.003	32.143	0.125	0.125	0.000	0.000	0.000	0.000
64	B	195	GLU	-1	-0.887	-0.944	35.075	-7.980	-7.980	0.000	0.000	0.000	0.000
65	B	196	LEU	0	-0.056	-0.035	32.203	0.081	0.081	0.000	0.000	0.000	0.000
66	B	197	ALA	0	-0.008	-0.001	35.372	-0.051	-0.051	0.000	0.000	0.000	0.000
67	B	198	ASP	-1	-0.886	-0.954	36.343	-7.051	-7.051	0.000	0.000	0.000	0.000
68	B	199	LEU	0	-0.059	-0.035	37.383	0.052	0.052	0.000	0.000	0.000	0.000
69	B	200	LEU	0	-0.042	-0.017	31.782	-0.112	-0.112	0.000	0.000	0.000	0.000
70	B	201	SER	0	-0.055	-0.003	35.261	-0.159	-0.159	0.000	0.000	0.000	0.000
71	B	202	GLY	0	-0.004	-0.004	36.826	0.250	0.250	0.000	0.000	0.000	0.000
72	B	203	GLU	-1	-0.951	-0.976	35.661	-7.741	-7.741	0.000	0.000	0.000	0.000
73	B	204	PRO	0	-0.066	-0.037	36.777	-0.084	-0.084	0.000	0.000	0.000	0.000
74	B	205	LEU	0	-0.004	0.012	38.150	0.050	0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:132:ARG)