FMO DATABASE

FMODB ID: Z69YN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-637435.296853
FMO2-HF: Nuclear repulsion	601207.959835
FMO2-HF: Total energy	-36227.337018
FMO2-MP2: Total energy	-36331.558578

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.
-13.77	-2.769	8.58	-4.638	-14.943	0.034

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 : 0.019

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	0.032	0.010	2.716	-0.955	2.857	1.451	-1.116	-4.147	0.008
4	A	7	SER	0	-0.010	0.009	3.586	-1.525	-0.950	0.019	-0.176	-0.418	-0.001
5	A	8	LEU	0	-0.018	-0.028	2.351	-1.706	-0.740	2.123	-0.700	-2.389	0.008
6	A	9	PRO	0	-0.039	0.012	5.701	0.143	0.143	0.000	0.000	0.000	0.000
7	A	10	ASN	0	-0.024	-0.032	8.664	0.009	0.009	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.024	0.008	10.958	0.035	0.035	0.000	0.000	0.000	0.000
9	A	12	GLY	0	-0.076	-0.057	13.581	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.798	-0.878	12.621	-0.373	-0.373	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.080	-0.057	15.616	0.032	0.032	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.026	0.022	12.219	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.948	0.958	16.335	0.239	0.239	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.091	0.046	16.336	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.838	0.917	18.047	0.109	0.109	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.029	0.014	19.855	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.030	-0.004	16.973	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.775	-0.862	22.256	0.013	0.013	0.000	0.000	0.000	0.000
19	A	22	LYS	1	0.848	0.907	16.987	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.886	-0.945	21.029	0.078	0.078	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.046	-0.024	23.699	0.006	0.006	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.020	0.029	21.827	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.003	-0.003	22.542	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	27	TYR	0	0.014	0.005	16.156	0.005	0.005	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.055	-0.036	15.585	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	29	TYR	0	0.029	0.024	15.476	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.009	-0.013	11.134	0.008	0.008	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.007	-0.028	13.329	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.908	-0.944	11.890	-0.384	-0.384	0.000	0.000	0.000	0.000
30	A	33	TYR	0	-0.039	-0.023	6.851	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.007	-0.003	9.586	0.043	0.043	0.000	0.000	0.000	0.000
32	A	35	HIS	0	0.015	0.012	7.552	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.015	0.007	3.152	-0.431	-0.019	0.019	-0.066	-0.365	0.000
34	A	37	GLU	-1	-0.831	-0.892	8.964	0.098	0.098	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.005	-0.016	11.939	0.042	0.042	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.040	0.025	13.567	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.017	-0.007	16.863	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.050	0.021	18.268	0.012	0.012	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.921	-0.958	20.014	0.007	0.007	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.073	-0.050	22.300	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.018	0.013	20.817	0.003	0.003	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.977	0.980	23.807	-0.119	-0.119	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.073	-0.007	26.906	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	47	HIS	0	-0.035	-0.029	29.049	0.004	0.004	0.000	0.000	0.000	0.000
45	A	48	MET	0	0.059	0.019	32.775	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.836	-0.912	33.947	0.017	0.017	0.000	0.000	0.000	0.000
47	A	50	ARG	1	1.021	1.007	30.718	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.080	-0.049	26.074	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.031	0.011	30.432	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.892	-0.937	32.592	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.054	-0.043	24.616	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.837	0.903	27.873	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.876	-0.937	28.938	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.842	0.941	28.996	0.033	0.033	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.067	-0.053	24.427	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.056	0.035	25.622	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	60	GLY	0	-0.006	0.005	25.151	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.877	0.934	25.910	0.046	0.046	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.012	-0.007	21.681	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.030	-0.048	21.022	0.008	0.008	0.000	0.000	0.000	0.000
61	A	64	LYN	0	0.010	0.016	20.056	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.037	0.008	16.181	0.023	0.023	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.916	0.970	17.602	0.031	0.031	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.037	0.020	11.251	0.032	0.032	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.053	-0.024	14.581	0.001	0.001	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.862	0.928	11.934	-0.421	-0.421	0.000	0.000	0.000	0.000
67	A	70	VAL	0	0.009	0.007	6.278	-0.069	-0.069	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.859	-0.921	8.209	1.399	1.399	0.000	0.000	0.000	0.000
69	A	72	TYR	0	0.040	-0.005	2.668	-6.348	-2.847	4.454	-1.963	-5.991	0.022
70	A	73	THR	0	-0.063	-0.017	3.019	-1.783	-0.199	0.515	-0.613	-1.486	-0.003
71	A	74	LYS	1	0.907	0.942	4.911	-1.977	-1.826	-0.001	-0.004	-0.147	0.000
72	A	75	GLY	0	0.034	0.048	5.736	-0.266	-0.266	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.018	-0.004	6.535	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.019	-0.013	7.330	0.072	0.072	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.835	-0.891	10.876	0.186	0.186	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.018	-0.030	14.085	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	80	ASN	0	-0.007	-0.012	16.457	0.025	0.025	0.000	0.000	0.000	0.000
78	A	81	TYR	0	0.082	0.011	20.144	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.919	0.975	21.846	0.104	0.104	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.931	0.952	23.646	0.088	0.088	0.000	0.000	0.000	0.000
81	A	84	MET	0	0.057	0.063	24.504	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	85	CYS	0	-0.070	0.002	23.350	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.909	0.919	25.447	0.133	0.133	0.000	0.000	0.000	0.000
84	A	87	HIS	0	0.043	0.023	25.958	0.004	0.004	0.000	0.000	0.000	0.000
85	A	88	GLN	0	0.053	0.067	26.709	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)