FMO DATABASE

FMODB ID: 6N56Z

Calculation Name: 1LUZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LUZ

Chain ID: A

ChEMBL ID:

UniProt ID: P18378

Base Structure: X-ray

Registration Date: 2023-06-26

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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-636909.547146
FMO2-HF: Nuclear repulsion	600682.627033
FMO2-HF: Total energy	-36226.920113
FMO2-MP2: Total energy	-36331.119312

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:4:PHE)

Summations of interaction energy for fragment #1(A:4:PHE)

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.
-12.386	-2.517	10.437	-4.804	-15.5	0.032

Interaction energy analysis for fragmet #1(A:4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.020

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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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	6	TYR	0	0.037	0.007	2.470	-1.541	2.563	2.062	-1.459	-4.707	0.008
4	A	7	SER	0	-0.011	0.013	3.739	-1.150	-0.682	0.011	-0.118	-0.361	0.000
5	A	8	LEU	0	-0.024	-0.028	2.129	-1.126	-1.167	3.543	-0.798	-2.704	0.009
6	A	9	PRO	0	-0.031	0.018	5.741	0.132	0.132	0.000	0.000	0.000	0.000
7	A	10	ASN	0	0.007	0.001	8.562	0.004	0.004	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.034	0.012	10.870	0.034	0.034	0.000	0.000	0.000	0.000
9	A	12	GLY	0	-0.082	-0.062	13.450	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.818	-0.904	12.727	-0.329	-0.329	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.081	-0.056	15.574	0.029	0.029	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.033	0.024	12.384	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.925	0.944	16.341	0.202	0.202	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.086	0.041	16.329	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.851	0.934	18.029	0.105	0.105	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.033	0.018	19.815	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.040	-0.011	17.032	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.823	-0.908	22.202	0.016	0.016	0.000	0.000	0.000	0.000
19	A	22	LYS	1	0.916	0.951	17.793	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.873	-0.932	21.045	0.079	0.079	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.048	-0.024	23.838	0.009	0.009	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.024	0.031	21.971	0.002	0.002	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.002	-0.008	22.480	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	27	TYR	0	0.024	0.010	16.426	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.054	-0.030	15.470	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	29	TYR	0	0.018	0.018	15.428	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.001	-0.011	11.180	0.008	0.008	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.011	-0.029	13.310	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.889	-0.935	11.695	-0.373	-0.373	0.000	0.000	0.000	0.000
30	A	33	TYR	0	-0.058	-0.030	6.989	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.002	-0.010	9.573	0.040	0.040	0.000	0.000	0.000	0.000
32	A	35	HIS	0	0.004	0.003	7.558	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.013	0.010	3.179	-0.456	-0.045	0.019	-0.084	-0.346	0.000
34	A	37	GLU	-1	-0.910	-0.943	9.048	0.105	0.105	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.015	-0.023	12.048	0.044	0.044	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.050	0.028	13.506	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.031	-0.013	16.800	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.044	0.016	18.259	0.010	0.010	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.969	-0.993	19.956	0.018	0.018	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.076	-0.048	22.269	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.019	0.017	20.939	0.002	0.002	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.971	0.976	24.033	-0.121	-0.121	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.065	-0.002	26.860	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	47	HIS	0	-0.007	-0.006	28.987	0.004	0.004	0.000	0.000	0.000	0.000
45	A	48	MET	0	0.053	0.016	32.712	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.874	-0.941	33.814	0.018	0.018	0.000	0.000	0.000	0.000
47	A	50	ARG	1	1.033	1.016	30.546	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.081	-0.048	26.003	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.013	0.006	30.374	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.870	-0.928	32.536	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.053	-0.041	24.684	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.918	0.956	27.815	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.899	-0.940	28.884	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.870	0.946	29.297	0.025	0.025	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.064	-0.048	24.476	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.047	0.033	25.576	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	60	GLY	0	-0.036	-0.014	25.105	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.910	0.946	25.872	0.042	0.042	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.011	0.002	21.742	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.028	-0.038	20.930	0.008	0.008	0.000	0.000	0.000	0.000
61	A	64	LYN	0	0.020	0.000	20.044	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.037	0.010	16.226	0.021	0.021	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.908	0.968	17.589	0.026	0.026	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.036	0.022	11.300	0.031	0.031	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.054	-0.026	14.566	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.955	0.978	12.180	-0.417	-0.417	0.000	0.000	0.000	0.000
67	A	70	VAL	0	0.017	0.010	6.245	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.864	-0.927	8.219	1.469	1.469	0.000	0.000	0.000	0.000
69	A	72	TYR	0	0.032	-0.010	2.600	-6.085	-2.690	4.515	-1.878	-6.032	0.017
70	A	73	THR	0	-0.067	-0.017	3.260	-1.086	0.300	0.288	-0.465	-1.208	-0.002
71	A	74	LYS	1	0.883	0.929	5.223	-1.915	-1.769	-0.001	-0.002	-0.142	0.000
72	A	75	GLY	0	0.035	0.051	5.904	-0.272	-0.272	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.016	0.000	6.704	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.028	-0.018	7.513	0.071	0.071	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.859	-0.904	10.818	0.168	0.168	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.033	-0.044	14.132	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	80	ASN	0	0.057	0.029	16.419	0.027	0.027	0.000	0.000	0.000	0.000
78	A	81	TYR	0	0.056	0.001	20.111	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.917	0.977	21.971	0.091	0.091	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.923	0.939	23.631	0.079	0.079	0.000	0.000	0.000	0.000
81	A	84	MET	0	0.067	0.066	24.492	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	85	CYS	0	-0.084	-0.018	22.745	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.932	0.949	25.687	0.121	0.121	0.000	0.000	0.000	0.000
84	A	87	HIS	0	0.045	0.021	25.980	0.002	0.002	0.000	0.000	0.000	0.000
85	A	88	GLN	0	0.021	0.047	26.694	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PHE)