FMO DATABASE

FMODB ID: R9458

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	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	85
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-637589.981279
FMO2-HF: Nuclear repulsion	601362.31917
FMO2-HF: Total energy	-36227.662109
FMO2-MP2: Total energy	-36331.874989

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.
-14.648	-4.395	9.325	-3.788	-15.789	0.026

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 : 0.061 / q_NPA : 0.022

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	0.004	-0.007	2.323	-2.355	0.783	2.553	-0.625	-5.066	0.005
4	A	7	SER	0	-0.002	0.019	3.630	-1.418	-1.026	0.012	0.101	-0.505	-0.001
5	A	8	LEU	0	0.020	-0.009	2.358	-2.158	-0.772	1.798	-0.750	-2.434	0.008
6	A	9	PRO	0	-0.024	0.019	5.446	0.085	0.085	0.000	0.000	0.000	0.000
7	A	10	ASN	0	0.006	-0.024	8.576	0.027	0.027	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.036	0.018	10.990	0.025	0.025	0.000	0.000	0.000	0.000
9	A	12	GLY	0	-0.067	-0.063	13.686	0.019	0.019	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.798	-0.870	12.380	-0.268	-0.268	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.046	-0.036	15.553	0.031	0.031	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.025	0.026	12.135	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.967	0.966	15.915	0.186	0.186	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.096	0.042	15.932	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.828	0.910	17.940	0.061	0.061	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.037	0.014	19.889	0.000	0.000	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.040	-0.016	16.762	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.789	-0.882	22.397	0.035	0.035	0.000	0.000	0.000	0.000
19	A	22	LYS	1	0.824	0.898	16.970	-0.112	-0.112	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.877	-0.939	21.259	0.102	0.102	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.032	-0.016	23.810	0.005	0.005	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.003	0.014	21.794	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.004	-0.002	22.364	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	27	TYR	0	0.021	0.012	16.182	0.007	0.007	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.048	-0.027	15.513	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	29	TYR	0	0.040	0.023	15.379	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.010	-0.009	11.165	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.016	-0.022	13.176	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.913	-0.951	11.838	-0.276	-0.276	0.000	0.000	0.000	0.000
30	A	33	TYR	0	-0.059	-0.034	6.795	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.013	0.002	9.431	0.027	0.027	0.000	0.000	0.000	0.000
32	A	35	HIS	0	0.000	0.009	7.202	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.020	0.002	3.267	-0.519	-0.055	0.018	-0.092	-0.389	0.000
34	A	37	GLU	-1	-0.811	-0.887	8.902	0.121	0.121	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.017	-0.010	12.161	0.050	0.050	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.025	0.005	13.536	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.015	-0.012	16.820	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.033	0.023	18.490	0.007	0.007	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.828	-0.895	20.252	0.025	0.025	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.039	-0.030	22.406	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.033	0.012	20.586	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.929	0.961	23.775	-0.121	-0.121	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.068	-0.001	27.024	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	47	HIS	0	-0.042	-0.038	29.336	0.004	0.004	0.000	0.000	0.000	0.000
45	A	48	MET	0	0.043	0.019	33.001	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.793	-0.882	34.092	0.030	0.030	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.988	0.975	30.762	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.096	-0.049	26.221	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.039	0.017	30.437	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.898	-0.943	32.572	0.009	0.009	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.105	-0.090	24.502	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.828	0.891	27.783	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.836	-0.904	28.830	0.007	0.007	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.855	0.950	28.351	0.009	0.009	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.067	-0.055	24.662	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.044	0.025	25.655	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.009	0.015	25.130	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.851	0.940	25.751	0.020	0.020	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.005	-0.005	21.572	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.043	-0.034	20.650	0.005	0.005	0.000	0.000	0.000	0.000
61	A	64	LYN	0	-0.006	0.011	20.030	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.052	0.021	16.249	0.015	0.015	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.788	0.902	17.320	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.055	0.031	11.382	0.026	0.026	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.057	-0.025	14.772	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.836	0.902	11.735	-0.468	-0.468	0.000	0.000	0.000	0.000
67	A	70	VAL	0	0.012	0.009	6.286	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.821	-0.906	7.943	1.304	1.304	0.000	0.000	0.000	0.000
69	A	72	TYR	0	0.040	0.008	2.692	-5.930	-2.747	4.103	-1.742	-5.544	0.019
70	A	73	THR	0	-0.022	-0.002	3.135	-1.498	0.105	0.842	-0.679	-1.766	-0.005
71	A	74	LYS	1	0.834	0.912	5.217	-1.679	-1.592	-0.001	-0.001	-0.085	0.000
72	A	75	GLY	0	0.050	0.053	6.015	-0.178	-0.178	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.013	0.002	6.947	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.010	-0.015	7.455	0.081	0.081	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.828	-0.882	11.002	0.230	0.230	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.013	-0.024	14.136	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	80	ASN	0	-0.012	-0.016	16.556	0.017	0.017	0.000	0.000	0.000	0.000
78	A	81	TYR	0	0.077	0.012	19.970	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.911	0.968	21.680	0.059	0.059	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.924	0.950	23.666	0.054	0.054	0.000	0.000	0.000	0.000
81	A	84	MET	0	0.063	0.070	24.345	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	CYS	0	-0.063	-0.018	22.449	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.909	0.920	24.976	0.094	0.094	0.000	0.000	0.000	0.000
84	A	87	HIS	0	0.051	0.023	25.704	0.004	0.004	0.000	0.000	0.000	0.000
85	A	88	GLN	0	0.053	0.060	26.506	0.005	0.005	0.000	0.000	0.000	0.000

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