FMO DATABASE

FMODB ID: MVGVZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-434994.572773
FMO2-HF: Nuclear repulsion	405581.931249
FMO2-HF: Total energy	-29412.641524
FMO2-MP2: Total energy	-29500.256455

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.
86.455	79.847	18.612	-5.563	-6.441	-0.006

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 : 0.995 / q_NPA : 0.993

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	0.018	0.012	2.227	1.989	-4.729	18.613	-5.551	-6.344	-0.006
4	B	135	ARG	1	0.956	0.964	4.686	26.708	26.818	-0.001	-0.012	-0.097	0.000
5	B	136	PHE	0	0.038	0.036	8.349	-0.612	-0.612	0.000	0.000	0.000	0.000
6	B	137	THR	0	0.049	0.028	11.303	0.577	0.577	0.000	0.000	0.000	0.000
7	B	138	LYS	1	1.019	0.982	14.421	15.867	15.867	0.000	0.000	0.000	0.000
8	B	139	GLU	-1	-0.769	-0.889	16.543	-12.370	-12.370	0.000	0.000	0.000	0.000
9	B	140	ASN	0	0.025	0.016	14.557	1.062	1.062	0.000	0.000	0.000	0.000
10	B	141	VAL	0	-0.032	-0.002	14.032	0.283	0.283	0.000	0.000	0.000	0.000
11	B	142	ARG	1	0.926	0.967	16.735	13.534	13.534	0.000	0.000	0.000	0.000
12	B	143	ILE	0	0.014	0.021	19.932	0.547	0.547	0.000	0.000	0.000	0.000
13	B	144	LEU	0	-0.070	-0.057	14.788	0.304	0.304	0.000	0.000	0.000	0.000
14	B	145	GLU	-1	-0.855	-0.943	18.509	-13.497	-13.497	0.000	0.000	0.000	0.000
15	B	146	SER	0	-0.009	0.016	20.919	0.568	0.568	0.000	0.000	0.000	0.000
16	B	147	TRP	0	-0.004	-0.002	21.594	0.234	0.234	0.000	0.000	0.000	0.000
17	B	148	PHE	0	0.034	0.002	21.192	0.232	0.232	0.000	0.000	0.000	0.000
18	B	149	ALA	0	-0.001	0.000	23.306	0.292	0.292	0.000	0.000	0.000	0.000
19	B	150	LYS	1	0.940	0.963	25.973	9.926	9.926	0.000	0.000	0.000	0.000
20	B	151	ASN	0	-0.126	-0.054	25.569	0.536	0.536	0.000	0.000	0.000	0.000
21	B	152	ILE	0	0.059	0.026	26.489	-0.173	-0.173	0.000	0.000	0.000	0.000
22	B	153	GLU	-1	-0.859	-0.928	27.755	-8.633	-8.633	0.000	0.000	0.000	0.000
23	B	154	ASN	0	-0.041	-0.020	28.639	-0.086	-0.086	0.000	0.000	0.000	0.000
24	B	155	PRO	0	0.007	0.033	23.663	-0.225	-0.225	0.000	0.000	0.000	0.000
25	B	156	TYR	0	-0.065	-0.048	23.340	-0.809	-0.809	0.000	0.000	0.000	0.000
26	B	157	LEU	0	-0.065	-0.032	19.165	0.089	0.089	0.000	0.000	0.000	0.000
27	B	158	ASP	-1	-0.749	-0.851	23.792	-10.170	-10.170	0.000	0.000	0.000	0.000
28	B	159	THR	0	-0.008	-0.030	25.212	-0.303	-0.303	0.000	0.000	0.000	0.000
29	B	160	LYS	1	0.964	0.995	26.210	8.694	8.694	0.000	0.000	0.000	0.000
30	B	161	GLY	0	0.037	0.016	25.282	-0.244	-0.244	0.000	0.000	0.000	0.000
31	B	162	LEU	0	-0.015	-0.006	20.303	-0.460	-0.460	0.000	0.000	0.000	0.000
32	B	163	GLU	-1	-0.873	-0.951	21.839	-11.040	-11.040	0.000	0.000	0.000	0.000
33	B	164	ASN	0	0.000	-0.010	23.457	-0.304	-0.304	0.000	0.000	0.000	0.000
34	B	165	LEU	0	0.018	0.007	19.739	-0.245	-0.245	0.000	0.000	0.000	0.000
35	B	166	MET	0	-0.052	-0.032	18.127	-0.487	-0.487	0.000	0.000	0.000	0.000
36	B	167	LYS	1	0.891	0.958	19.956	10.638	10.638	0.000	0.000	0.000	0.000
37	B	168	ASN	0	-0.016	0.001	22.450	0.169	0.169	0.000	0.000	0.000	0.000
38	B	169	THR	0	-0.052	-0.023	16.175	-0.170	-0.170	0.000	0.000	0.000	0.000
39	B	170	SER	0	-0.011	-0.003	16.497	-0.595	-0.595	0.000	0.000	0.000	0.000
40	B	171	LEU	0	-0.037	-0.007	11.708	-1.115	-1.115	0.000	0.000	0.000	0.000
41	B	172	SER	0	-0.006	-0.026	12.317	1.055	1.055	0.000	0.000	0.000	0.000
42	B	173	ARG	1	1.037	0.999	13.275	17.820	17.820	0.000	0.000	0.000	0.000
43	B	174	ILE	0	0.022	0.007	11.662	0.348	0.348	0.000	0.000	0.000	0.000
44	B	175	GLN	0	0.015	0.021	9.099	1.322	1.322	0.000	0.000	0.000	0.000
45	B	176	ILE	0	0.049	0.024	12.202	-0.045	-0.045	0.000	0.000	0.000	0.000
46	B	177	LYS	1	0.961	0.982	15.411	14.518	14.518	0.000	0.000	0.000	0.000
47	B	178	ASN	0	0.003	-0.006	11.394	1.113	1.113	0.000	0.000	0.000	0.000
48	B	179	TRP	0	-0.003	0.009	12.000	0.062	0.062	0.000	0.000	0.000	0.000
49	B	180	VAL	0	0.049	0.018	13.670	0.411	0.411	0.000	0.000	0.000	0.000
50	B	181	ALA	0	-0.028	-0.009	15.930	0.617	0.617	0.000	0.000	0.000	0.000
51	B	182	ALA	0	-0.003	0.007	13.091	0.303	0.303	0.000	0.000	0.000	0.000
52	B	183	ARG	1	0.832	0.912	15.099	12.860	12.860	0.000	0.000	0.000	0.000
53	B	184	ARG	1	0.927	0.961	17.616	12.708	12.708	0.000	0.000	0.000	0.000
54	B	185	ALA	0	-0.063	-0.022	17.137	0.441	0.441	0.000	0.000	0.000	0.000
55	B	186	LYS	1	0.951	0.971	16.569	13.936	13.936	0.000	0.000	0.000	0.000
56	B	187	GLU	-1	-0.914	-0.971	19.450	-10.580	-10.580	0.000	0.000	0.000	0.000
57	B	188	LYS	1	0.980	1.006	22.343	11.164	11.164	0.000	0.000	0.000	0.000
58	B	189	THR	0	-0.048	-0.022	20.528	0.332	0.332	0.000	0.000	0.000	0.000
59	B	190	ILE	0	-0.068	-0.037	20.271	0.068	0.068	0.000	0.000	0.000	0.000
60	B	191	THR	0	0.011	0.013	23.212	-0.056	-0.056	0.000	0.000	0.000	0.000
61	B	192	ILE	0	0.000	-0.001	26.805	-0.100	-0.100	0.000	0.000	0.000	0.000
62	B	193	ALA	0	0.008	0.013	29.906	0.108	0.108	0.000	0.000	0.000	0.000
63	B	194	PRO	0	0.061	0.018	32.023	0.107	0.107	0.000	0.000	0.000	0.000
64	B	195	GLU	-1	-0.876	-0.949	34.681	-7.965	-7.965	0.000	0.000	0.000	0.000
65	B	196	LEU	0	-0.062	-0.034	31.972	0.068	0.068	0.000	0.000	0.000	0.000
66	B	197	ALA	0	-0.054	-0.016	34.984	-0.023	-0.023	0.000	0.000	0.000	0.000
67	B	198	ASP	-1	-0.847	-0.941	35.929	-7.023	-7.023	0.000	0.000	0.000	0.000
68	B	199	LEU	0	-0.045	-0.019	37.301	0.025	0.025	0.000	0.000	0.000	0.000
69	B	200	LEU	0	-0.066	-0.042	31.547	-0.057	-0.057	0.000	0.000	0.000	0.000
70	B	201	SER	0	-0.078	0.005	34.866	-0.149	-0.149	0.000	0.000	0.000	0.000
71	B	202	GLY	0	0.027	0.012	36.546	0.226	0.226	0.000	0.000	0.000	0.000
72	B	203	GLU	-1	-0.946	-0.988	35.811	-7.735	-7.735	0.000	0.000	0.000	0.000
73	B	204	PRO	0	-0.108	-0.066	36.282	-0.096	-0.096	0.000	0.000	0.000	0.000
74	B	205	LEU	0	0.021	0.036	38.453	-0.039	-0.039	0.000	0.000	0.000	0.000

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