FMO DATABASE

FMODB ID: 1NL5Z

Calculation Name: 2FB6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FB6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A7V2

Base Structure: X-ray

Registration Date: 2023-09-23

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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-951573.186013
FMO2-HF: Nuclear repulsion	904847.529259
FMO2-HF: Total energy	-46725.656754
FMO2-MP2: Total energy	-46857.823062

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:-1:ASN)

Summations of interaction energy for fragment #1(A:-1:ASN)

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.
-0.606	1.377	0	-0.983	-1	0.006

Interaction energy analysis for fragmet #1(A:-1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.013

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].	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	1	MET	0	0.010	-0.006	3.742	0.947	2.930	-0.983	-1.000	0.006
4	A	2	SER	0	0.009	0.008	6.295	-0.024	-0.024	0.000	0.000	0.000
5	A	3	ALA	0	0.026	0.012	5.699	-0.254	-0.254	0.000	0.000	0.000
6	A	4	ASN	0	-0.050	-0.042	7.667	-0.588	-0.588	0.000	0.000	0.000
7	A	5	ASP	-1	-0.860	-0.925	10.496	0.969	0.969	0.000	0.000	0.000
8	A	6	LYS	1	0.815	0.898	12.851	-0.149	-0.149	0.000	0.000	0.000
9	A	7	LEU	0	-0.029	0.008	14.853	0.006	0.006	0.000	0.000	0.000
10	A	8	THR	0	-0.014	-0.042	17.308	-0.024	-0.024	0.000	0.000	0.000
11	A	9	ILE	0	-0.017	-0.003	19.900	0.000	0.000	0.000	0.000	0.000
12	A	10	LEU	0	-0.005	0.003	23.572	-0.012	-0.012	0.000	0.000	0.000
13	A	11	TRP	0	0.034	0.008	25.360	0.004	0.004	0.000	0.000	0.000
14	A	12	THR	0	0.008	0.027	28.829	-0.003	-0.003	0.000	0.000	0.000
15	A	13	THR	0	-0.020	-0.016	31.551	-0.003	-0.003	0.000	0.000	0.000
16	A	14	ASP	-1	-0.859	-0.939	34.312	-0.006	-0.006	0.000	0.000	0.000
17	A	15	ASN	0	0.028	0.009	36.828	0.007	0.007	0.000	0.000	0.000
18	A	16	LYS	1	0.924	0.933	36.914	-0.016	-0.016	0.000	0.000	0.000
19	A	17	ASP	-1	-0.880	-0.916	37.800	0.037	0.037	0.000	0.000	0.000
20	A	18	THR	0	-0.033	-0.031	32.846	0.007	0.007	0.000	0.000	0.000
21	A	19	VAL	0	-0.021	-0.009	33.218	0.007	0.007	0.000	0.000	0.000
22	A	20	PHE	0	0.032	0.009	33.272	0.005	0.005	0.000	0.000	0.000
23	A	21	ASN	0	-0.021	-0.022	34.195	0.012	0.012	0.000	0.000	0.000
24	A	22	MET	0	-0.065	-0.003	26.842	0.004	0.004	0.000	0.000	0.000
25	A	23	LEU	0	-0.001	-0.013	28.189	0.012	0.012	0.000	0.000	0.000
26	A	24	ALA	0	0.052	0.019	28.527	0.013	0.013	0.000	0.000	0.000
27	A	25	MET	0	0.028	0.031	29.836	0.012	0.012	0.000	0.000	0.000
28	A	26	TYR	0	0.009	0.011	22.094	0.019	0.019	0.000	0.000	0.000
29	A	27	ALA	0	0.037	0.019	24.891	0.023	0.023	0.000	0.000	0.000
30	A	28	LEU	0	0.078	0.033	25.346	0.023	0.023	0.000	0.000	0.000
31	A	29	ASN	0	-0.101	-0.054	27.210	0.018	0.018	0.000	0.000	0.000
32	A	30	SER	0	-0.019	-0.024	22.050	0.029	0.029	0.000	0.000	0.000
33	A	31	LYS	1	0.885	0.956	20.360	-0.178	-0.178	0.000	0.000	0.000
34	A	32	ASN	0	0.003	-0.007	23.579	0.018	0.018	0.000	0.000	0.000
35	A	33	ARG	1	0.859	0.944	25.026	-0.180	-0.180	0.000	0.000	0.000
36	A	34	GLY	0	-0.013	0.009	20.948	0.021	0.021	0.000	0.000	0.000
37	A	35	TRP	0	-0.069	-0.037	19.393	0.036	0.036	0.000	0.000	0.000
38	A	36	TRP	0	-0.001	0.001	14.546	0.061	0.061	0.000	0.000	0.000
39	A	37	LYS	1	0.943	0.978	13.985	-0.669	-0.669	0.000	0.000	0.000
40	A	38	HIS	0	-0.035	-0.012	13.799	-0.114	-0.114	0.000	0.000	0.000
41	A	39	ILE	0	0.046	0.019	17.786	0.023	0.023	0.000	0.000	0.000
42	A	40	ASN	0	-0.016	0.011	19.463	-0.013	-0.013	0.000	0.000	0.000
43	A	41	ILE	0	0.006	0.005	21.183	0.000	0.000	0.000	0.000	0.000
44	A	42	ILE	0	-0.007	0.001	21.414	-0.012	-0.012	0.000	0.000	0.000
45	A	43	LEU	0	0.015	0.010	25.500	0.003	0.003	0.000	0.000	0.000
46	A	44	TRP	0	0.024	-0.020	25.316	-0.011	-0.011	0.000	0.000	0.000
47	A	45	GLY	0	0.027	0.011	30.397	0.001	0.001	0.000	0.000	0.000
48	A	46	ALA	0	0.011	0.000	33.652	0.002	0.002	0.000	0.000	0.000
49	A	47	SER	0	-0.023	-0.026	31.590	0.000	0.000	0.000	0.000	0.000
50	A	48	VAL	0	0.024	0.016	32.729	0.005	0.005	0.000	0.000	0.000
51	A	49	LYS	1	0.943	0.974	35.070	0.032	0.032	0.000	0.000	0.000
52	A	50	LEU	0	0.019	0.022	36.419	0.002	0.002	0.000	0.000	0.000
53	A	51	VAL	0	0.011	0.003	33.485	0.004	0.004	0.000	0.000	0.000
54	A	52	ALA	0	-0.024	-0.011	36.913	0.002	0.002	0.000	0.000	0.000
55	A	53	ASN	0	-0.046	-0.034	39.164	0.001	0.001	0.000	0.000	0.000
56	A	54	ASP	-1	-0.795	-0.868	40.299	0.020	0.020	0.000	0.000	0.000
57	A	55	THR	0	0.045	0.010	40.388	0.003	0.003	0.000	0.000	0.000
58	A	56	GLN	0	-0.002	0.000	40.992	0.005	0.005	0.000	0.000	0.000
59	A	57	VAL	0	0.004	-0.004	35.780	0.005	0.005	0.000	0.000	0.000
60	A	58	GLN	0	-0.050	-0.033	36.284	0.006	0.006	0.000	0.000	0.000
61	A	59	THR	0	-0.013	-0.003	36.554	0.002	0.002	0.000	0.000	0.000
62	A	60	GLU	-1	-0.876	-0.941	33.848	0.072	0.072	0.000	0.000	0.000
63	A	61	ILE	0	-0.070	-0.030	31.729	0.006	0.006	0.000	0.000	0.000
64	A	62	LEU	0	-0.007	-0.002	31.804	0.004	0.004	0.000	0.000	0.000
65	A	63	GLU	-1	-0.890	-0.933	32.355	0.094	0.094	0.000	0.000	0.000
66	A	64	MET	0	-0.035	-0.033	28.565	0.012	0.012	0.000	0.000	0.000
67	A	65	LEU	0	-0.008	0.003	27.609	0.011	0.011	0.000	0.000	0.000
68	A	66	GLN	0	-0.055	-0.022	28.384	0.002	0.002	0.000	0.000	0.000
69	A	67	SER	0	-0.058	-0.025	27.209	0.012	0.012	0.000	0.000	0.000
70	A	68	GLY	0	0.005	-0.011	24.598	0.021	0.021	0.000	0.000	0.000
71	A	69	ILE	0	-0.110	-0.042	23.150	0.010	0.010	0.000	0.000	0.000
72	A	70	THR	0	-0.003	-0.007	21.258	-0.008	-0.008	0.000	0.000	0.000
73	A	71	ILE	0	0.031	0.005	23.778	0.002	0.002	0.000	0.000	0.000
74	A	72	GLU	-1	-0.703	-0.815	21.923	-0.081	-0.081	0.000	0.000	0.000
75	A	73	ALA	0	0.016	0.000	26.387	0.004	0.004	0.000	0.000	0.000
76	A	74	CYS	0	-0.038	0.002	28.875	-0.010	-0.010	0.000	0.000	0.000
77	A	75	GLN	0	0.015	0.005	29.736	0.004	0.004	0.000	0.000	0.000
78	A	76	ASP	-1	-0.843	-0.933	31.633	-0.096	-0.096	0.000	0.000	0.000
79	A	77	CYS	0	-0.065	-0.047	32.935	0.004	0.004	0.000	0.000	0.000
80	A	78	CYS	0	-0.027	-0.013	32.904	0.007	0.007	0.000	0.000	0.000
81	A	79	GLU	-1	-0.891	-0.939	35.756	-0.064	-0.064	0.000	0.000	0.000
82	A	80	ASN	0	-0.014	-0.016	36.858	0.004	0.004	0.000	0.000	0.000
83	A	81	PHE	0	-0.094	-0.061	36.459	0.003	0.003	0.000	0.000	0.000
84	A	82	GLY	0	0.026	0.030	40.136	0.004	0.004	0.000	0.000	0.000
85	A	83	VAL	0	-0.023	-0.020	37.145	0.004	0.004	0.000	0.000	0.000
86	A	84	ALA	0	0.018	0.013	35.901	0.003	0.003	0.000	0.000	0.000
87	A	85	SER	0	0.015	0.000	36.366	0.002	0.002	0.000	0.000	0.000
88	A	86	ILE	0	0.025	0.017	38.333	0.003	0.003	0.000	0.000	0.000
89	A	87	ILE	0	0.015	-0.007	32.748	0.004	0.004	0.000	0.000	0.000
90	A	88	THR	0	0.013	0.002	33.360	0.003	0.003	0.000	0.000	0.000
91	A	89	ASN	0	-0.040	-0.028	34.390	0.002	0.002	0.000	0.000	0.000
92	A	90	LEU	0	-0.056	-0.009	34.578	0.005	0.005	0.000	0.000	0.000
93	A	91	GLY	0	0.007	0.008	32.234	0.007	0.007	0.000	0.000	0.000
94	A	92	ILE	0	-0.066	-0.019	29.054	0.002	0.002	0.000	0.000	0.000
95	A	93	THR	0	-0.016	-0.008	25.376	-0.008	-0.008	0.000	0.000	0.000
96	A	94	VAL	0	0.004	0.008	28.231	-0.002	-0.002	0.000	0.000	0.000
97	A	95	ARG	1	0.900	0.939	20.061	0.111	0.111	0.000	0.000	0.000
98	A	96	TYR	0	0.030	0.017	27.738	0.000	0.000	0.000	0.000	0.000
99	A	97	MET	0	-0.001	0.006	22.464	-0.013	-0.013	0.000	0.000	0.000
100	A	98	GLY	0	-0.008	0.006	24.040	-0.007	-0.007	0.000	0.000	0.000
101	A	99	ILE	0	0.031	0.021	20.277	-0.013	-0.013	0.000	0.000	0.000
102	A	100	PRO	0	0.033	0.017	19.433	-0.029	-0.029	0.000	0.000	0.000
103	A	101	LEU	0	0.031	0.025	18.964	-0.008	-0.008	0.000	0.000	0.000
104	A	102	THR	0	-0.036	-0.035	19.305	-0.010	-0.010	0.000	0.000	0.000
105	A	103	GLU	-1	-0.933	-0.976	14.999	-0.551	-0.551	0.000	0.000	0.000
106	A	104	TYR	0	-0.095	-0.076	14.896	-0.039	-0.039	0.000	0.000	0.000
107	A	105	LEU	0	0.002	-0.009	15.354	0.007	0.007	0.000	0.000	0.000
108	A	106	LYS	1	0.907	0.958	14.878	0.451	0.451	0.000	0.000	0.000
109	A	107	ASN	0	-0.028	-0.011	10.937	-0.243	-0.243	0.000	0.000	0.000
110	A	108	GLY	0	-0.019	0.004	10.928	0.024	0.024	0.000	0.000	0.000
111	A	109	GLU	-1	-0.842	-0.889	13.063	0.155	0.155	0.000	0.000	0.000
112	A	110	LYS	1	0.910	0.970	11.478	-0.628	-0.628	0.000	0.000	0.000
113	A	111	ILE	0	0.025	-0.001	16.578	0.011	0.011	0.000	0.000	0.000
114	A	112	LEU	0	-0.003	0.012	20.087	-0.010	-0.010	0.000	0.000	0.000
115	A	113	SER	0	-0.005	-0.005	23.338	-0.009	-0.009	0.000	0.000	0.000
116	A	114	ILE	0	0.015	-0.004	26.116	0.003	0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ASN)