FMO DATABASE

FMODB ID: MVL4Z

Calculation Name: 5LFJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LFJ

Chain ID: A

ChEMBL ID:

UniProt ID: P9WKX3

Base Structure: X-ray

Registration Date: 2023-06-22

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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-808579.255073
FMO2-HF: Nuclear repulsion	765749.468942
FMO2-HF: Total energy	-42829.786131
FMO2-MP2: Total energy	-42955.095491

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:37:LEU)

Summations of interaction energy for fragment #1(A:37:LEU)

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.
-8.763	-4.398	0.787	-1.457	-3.694	-0.003

Interaction energy analysis for fragmet #1(A:37:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.007

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

Sort

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	A	39	ASP	-1	-0.937	-0.965	2.770	-3.918	-1.306	0.291	-1.038	-1.864	-0.001
4	A	40	LEU	0	0.009	0.016	2.450	-1.049	0.379	0.500	-0.403	-1.525	-0.002
5	A	41	VAL	0	-0.039	-0.016	4.827	0.568	0.687	-0.001	-0.009	-0.109	0.000
6	A	42	GLU	-1	-0.729	-0.835	8.271	-0.417	-0.417	0.000	0.000	0.000	0.000
7	A	43	GLN	0	-0.084	-0.045	9.992	0.244	0.244	0.000	0.000	0.000	0.000
8	A	44	PRO	0	0.049	0.024	9.987	0.003	0.003	0.000	0.000	0.000	0.000
9	A	45	ALA	0	-0.001	-0.012	12.736	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	46	LYS	1	0.665	0.825	15.776	0.204	0.204	0.000	0.000	0.000	0.000
11	A	47	VAL	0	0.085	0.034	12.656	0.020	0.020	0.000	0.000	0.000	0.000
12	A	48	MET	0	0.022	0.017	15.446	0.016	0.016	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.895	0.964	17.322	0.065	0.065	0.000	0.000	0.000	0.000
14	A	50	ILE	0	0.009	0.014	19.114	0.010	0.010	0.000	0.000	0.000	0.000
15	A	51	GLY	0	0.074	0.029	19.000	0.000	0.000	0.000	0.000	0.000	0.000
16	A	52	THR	0	-0.060	-0.040	19.891	0.016	0.016	0.000	0.000	0.000	0.000
17	A	53	MET	0	-0.032	-0.008	22.699	0.012	0.012	0.000	0.000	0.000	0.000
18	A	54	ILE	0	0.005	0.006	20.810	0.007	0.007	0.000	0.000	0.000	0.000
19	A	55	LYS	1	0.847	0.900	22.586	0.093	0.093	0.000	0.000	0.000	0.000
20	A	56	GLN	0	-0.006	-0.006	24.975	0.011	0.011	0.000	0.000	0.000	0.000
21	A	57	LEU	0	0.016	-0.001	27.441	0.005	0.005	0.000	0.000	0.000	0.000
22	A	58	LEU	0	-0.012	0.003	25.444	0.004	0.004	0.000	0.000	0.000	0.000
23	A	59	GLU	-1	-0.967	-0.978	27.780	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	60	GLU	-1	-0.904	-0.949	30.989	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	61	VAL	0	-0.047	-0.024	31.630	0.003	0.003	0.000	0.000	0.000	0.000
26	A	62	ARG	1	0.783	0.875	28.050	0.083	0.083	0.000	0.000	0.000	0.000
27	A	63	ALA	0	-0.020	0.014	34.538	0.004	0.004	0.000	0.000	0.000	0.000
28	A	64	ALA	0	-0.034	-0.025	37.141	0.005	0.005	0.000	0.000	0.000	0.000
29	A	65	PRO	0	-0.030	-0.010	38.064	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	66	LEU	0	-0.002	0.008	35.233	0.003	0.003	0.000	0.000	0.000	0.000
31	A	67	ASP	-1	-0.801	-0.864	39.665	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	68	GLU	-1	-0.838	-0.910	39.815	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	69	ALA	0	-0.018	-0.009	39.532	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	70	SER	0	-0.055	-0.074	37.402	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	71	ARG	1	0.812	0.887	35.393	0.073	0.073	0.000	0.000	0.000	0.000
36	A	72	ASN	0	0.033	0.005	34.417	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	73	ARG	1	0.946	0.978	33.957	0.062	0.062	0.000	0.000	0.000	0.000
38	A	74	LEU	0	-0.020	-0.009	29.325	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	75	ARG	1	0.809	0.892	29.856	0.101	0.101	0.000	0.000	0.000	0.000
40	A	76	ASP	-1	-0.819	-0.889	29.431	-0.124	-0.124	0.000	0.000	0.000	0.000
41	A	77	ILE	0	-0.023	-0.006	27.360	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	78	HIS	0	0.011	0.030	24.179	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	79	ALA	0	0.034	0.014	24.507	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	80	THR	0	-0.103	-0.068	24.844	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	81	SER	0	-0.039	-0.046	22.408	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	82	ILE	0	0.072	0.032	19.585	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	83	ARG	1	0.971	0.992	18.926	0.158	0.158	0.000	0.000	0.000	0.000
48	A	84	GLU	-1	-0.892	-0.932	19.227	-0.177	-0.177	0.000	0.000	0.000	0.000
49	A	85	LEU	0	-0.024	-0.024	16.015	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	86	GLU	-1	-0.876	-0.945	14.758	-0.448	-0.448	0.000	0.000	0.000	0.000
51	A	87	ASP	-1	-0.836	-0.891	14.430	-0.298	-0.298	0.000	0.000	0.000	0.000
52	A	88	GLY	0	-0.035	-0.020	13.692	0.017	0.017	0.000	0.000	0.000	0.000
53	A	89	LEU	0	-0.024	-0.018	9.970	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	90	ALA	0	0.068	0.046	6.592	0.080	0.080	0.000	0.000	0.000	0.000
55	A	91	PRO	0	-0.018	-0.019	8.590	0.083	0.083	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.887	-0.942	5.060	-2.928	-2.815	-0.001	-0.001	-0.111	0.000
57	A	93	LEU	0	0.001	-0.009	7.230	0.121	0.121	0.000	0.000	0.000	0.000
58	A	94	ARG	1	0.712	0.835	10.479	0.800	0.800	0.000	0.000	0.000	0.000
59	A	95	GLU	-1	-0.850	-0.922	12.902	-0.660	-0.660	0.000	0.000	0.000	0.000
60	A	96	GLU	-1	-0.965	-0.974	11.368	-0.808	-0.808	0.000	0.000	0.000	0.000
61	A	97	LEU	0	0.006	-0.001	13.890	0.082	0.082	0.000	0.000	0.000	0.000
62	A	98	ASP	-1	-0.942	-0.958	16.128	-0.321	-0.321	0.000	0.000	0.000	0.000
63	A	99	ARG	1	0.860	0.915	12.224	0.725	0.725	0.000	0.000	0.000	0.000
64	A	100	LEU	0	-0.078	-0.014	15.792	0.042	0.042	0.000	0.000	0.000	0.000
65	A	101	THR	0	-0.100	-0.054	19.447	0.048	0.048	0.000	0.000	0.000	0.000
66	A	102	LEU	0	0.033	0.021	21.934	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	103	PRO	0	-0.042	-0.024	24.610	0.014	0.014	0.000	0.000	0.000	0.000
68	A	104	PHE	0	0.002	-0.008	27.078	0.007	0.007	0.000	0.000	0.000	0.000
69	A	105	ASN	0	0.023	0.005	30.494	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	106	GLU	-1	-0.867	-0.924	33.564	-0.111	-0.111	0.000	0.000	0.000	0.000
71	A	107	ASP	-1	-0.972	-0.970	35.047	-0.098	-0.098	0.000	0.000	0.000	0.000
72	A	108	ALA	0	-0.081	-0.045	37.050	0.007	0.007	0.000	0.000	0.000	0.000
73	A	109	VAL	0	0.000	0.005	36.922	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	110	PRO	0	0.009	0.025	32.974	0.002	0.002	0.000	0.000	0.000	0.000
75	A	111	SER	0	-0.013	-0.021	35.446	0.007	0.007	0.000	0.000	0.000	0.000
76	A	112	ASP	-1	-0.731	-0.902	34.518	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	113	ALA	0	-0.107	-0.060	33.644	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	114	GLU	-1	-0.820	-0.903	31.721	-0.125	-0.125	0.000	0.000	0.000	0.000
79	A	115	LEU	0	0.021	0.020	29.934	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	116	ARG	1	0.934	0.978	28.725	0.085	0.085	0.000	0.000	0.000	0.000
81	A	117	ILE	0	-0.019	-0.011	27.426	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	118	ALA	0	0.063	0.039	25.381	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	119	GLN	0	0.039	0.004	23.905	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	120	ALA	0	-0.023	-0.021	23.479	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	121	GLN	0	-0.046	-0.022	20.649	0.006	0.006	0.000	0.000	0.000	0.000
86	A	122	LEU	0	0.015	0.016	19.205	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	123	VAL	0	-0.003	-0.001	18.463	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	124	GLY	0	0.006	0.002	18.761	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	125	TRP	0	-0.040	-0.024	12.205	0.033	0.033	0.000	0.000	0.000	0.000
90	A	126	LEU	0	0.019	0.010	14.250	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	127	GLU	-1	-0.829	-0.905	14.309	-0.109	-0.109	0.000	0.000	0.000	0.000
92	A	128	GLY	0	-0.002	0.005	14.340	0.034	0.034	0.000	0.000	0.000	0.000
93	A	129	LEU	0	0.017	0.013	8.087	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	130	PHE	0	-0.032	-0.029	9.904	0.003	0.003	0.000	0.000	0.000	0.000
95	A	131	HIS	0	0.032	0.019	11.538	0.126	0.126	0.000	0.000	0.000	0.000
96	A	132	GLY	0	0.025	0.027	9.121	0.104	0.104	0.000	0.000	0.000	0.000
97	A	133	ILE	0	0.019	-0.002	5.910	0.160	0.160	0.000	0.000	0.000	0.000
98	A	134	GLN	0	-0.008	0.004	7.644	0.427	0.427	0.000	0.000	0.000	0.000
99	A	135	THR	0	-0.040	-0.030	9.781	0.155	0.155	0.000	0.000	0.000	0.000
100	A	136	ALA	0	-0.006	0.000	4.681	0.064	0.106	-0.001	-0.003	-0.038	0.000
101	A	137	LEU	0	0.010	0.003	6.831	0.384	0.384	0.000	0.000	0.000	0.000
102	A	138	PHE	0	-0.028	-0.010	8.623	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	139	ALA	0	0.004	-0.002	8.554	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	140	GLN	0	0.011	0.001	4.926	-0.833	-0.782	-0.001	-0.003	-0.047	0.000
105	A	141	GLN	0	0.037	0.020	9.601	-0.218	-0.218	0.000	0.000	0.000	0.000
106	A	142	MET	0	-0.073	-0.045	12.946	-0.119	-0.119	0.000	0.000	0.000	0.000
107	A	143	ALA	0	-0.019	0.001	11.569	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	144	ALA	0	-0.038	-0.006	13.543	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	145	ARG	1	0.844	0.929	15.250	-0.520	-0.520	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:LEU)