FMO DATABASE

FMODB ID: YZ192

Calculation Name: 2F3L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F3L

Chain ID: A

ChEMBL ID:

UniProt ID: B1WVN5

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	131
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1102094.481275
FMO2-HF: Nuclear repulsion	1052283.44937
FMO2-HF: Total energy	-49811.031906
FMO2-MP2: Total energy	-49955.52001

3D Structure Molmil

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:7:ALA)

Summations of interaction energy for fragment #1(A:7:ALA)

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.
-5.566	0.266	1.234	-2.717	-4.348	-0.004

Interaction energy analysis for fragmet #1(A:7:ALA)

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 : 0.010

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	9	TYR	0	-0.026	-0.013	2.633	-2.046	1.704	0.612	-2.023	-2.339	-0.002
4	A	10	GLU	-1	-0.902	-0.969	6.287	-1.321	-1.321	0.000	0.000	0.000	0.000
5	A	11	ASP	-1	-0.875	-0.913	10.041	-0.359	-0.359	0.000	0.000	0.000	0.000
6	A	12	VAL	0	-0.054	-0.014	8.407	0.102	0.102	0.000	0.000	0.000	0.000
7	A	13	LYS	1	0.814	0.882	11.685	0.192	0.192	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.019	-0.005	7.293	0.042	0.042	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.029	-0.022	11.877	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	16	GLY	0	-0.007	0.007	15.290	0.030	0.030	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.954	-0.960	10.174	0.130	0.130	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.813	-0.886	12.864	0.093	0.093	0.000	0.000	0.000	0.000
13	A	19	PHE	0	-0.062	-0.039	5.618	0.091	0.091	0.000	0.000	0.000	0.000
14	A	20	SER	0	-0.012	-0.023	10.324	0.019	0.019	0.000	0.000	0.000	0.000
15	A	21	GLY	0	-0.018	-0.001	12.890	0.064	0.064	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.793	0.901	7.772	-0.309	-0.309	0.000	0.000	0.000	0.000
17	A	23	SER	0	-0.023	-0.015	7.755	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.019	-0.022	2.890	0.137	0.629	0.149	-0.127	-0.514	0.000
19	A	25	THR	0	0.029	0.011	4.935	-0.795	-0.775	-0.001	-0.003	-0.016	0.000
20	A	26	TYR	0	-0.086	-0.037	3.979	-0.502	-0.284	-0.001	-0.058	-0.159	0.000
21	A	27	ALA	0	-0.014	0.020	2.651	-2.309	-1.453	0.466	-0.455	-0.867	-0.001
22	A	28	GLN	0	-0.026	-0.007	3.591	2.055	2.551	0.009	-0.051	-0.453	-0.001
23	A	29	PHE	0	0.013	0.004	5.391	-0.239	-0.239	0.000	0.000	0.000	0.000
24	A	30	THR	0	0.023	0.000	8.116	0.260	0.260	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.086	-0.054	11.244	0.076	0.076	0.000	0.000	0.000	0.000
26	A	32	ALA	0	0.001	0.011	9.949	0.046	0.046	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.810	-0.891	11.939	-0.227	-0.227	0.000	0.000	0.000	0.000
28	A	34	LEU	0	0.001	-0.017	9.184	0.007	0.007	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.034	-0.037	13.059	0.032	0.032	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.908	-0.961	16.258	-0.100	-0.100	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.033	0.003	12.311	0.038	0.038	0.000	0.000	0.000	0.000
32	A	38	ASN	0	-0.018	0.007	13.710	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	39	PHE	0	-0.009	-0.024	7.424	0.019	0.019	0.000	0.000	0.000	0.000
34	A	40	SER	0	-0.001	-0.012	12.403	0.003	0.003	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.844	-0.942	14.616	0.057	0.057	0.000	0.000	0.000	0.000
36	A	42	ALA	0	-0.034	0.012	9.547	0.052	0.052	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.836	-0.890	9.791	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.014	-0.016	6.411	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.881	0.920	8.778	-0.127	-0.127	0.000	0.000	0.000	0.000
40	A	46	GLY	0	-0.029	-0.016	8.663	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.040	-0.006	7.202	-0.263	-0.263	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.018	-0.017	7.619	0.360	0.360	0.000	0.000	0.000	0.000
43	A	49	PHE	0	0.013	0.006	8.733	-0.259	-0.259	0.000	0.000	0.000	0.000
44	A	50	ASN	0	0.009	-0.010	11.220	0.237	0.237	0.000	0.000	0.000	0.000
45	A	51	GLY	0	0.032	0.008	13.589	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	52	SER	0	-0.003	0.015	12.021	0.009	0.009	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.022	-0.024	14.286	0.053	0.053	0.000	0.000	0.000	0.000
48	A	54	LEU	0	0.002	0.010	11.852	0.004	0.004	0.000	0.000	0.000	0.000
49	A	55	ILE	0	-0.017	-0.019	15.630	0.029	0.029	0.000	0.000	0.000	0.000
50	A	56	GLY	0	0.051	0.029	18.757	0.010	0.010	0.000	0.000	0.000	0.000
51	A	57	ALA	0	-0.027	0.010	14.802	0.017	0.017	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.851	-0.933	16.354	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.023	-0.030	12.798	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	60	HIS	0	0.010	0.011	15.836	0.010	0.010	0.000	0.000	0.000	0.000
55	A	61	GLY	0	0.011	0.000	17.564	0.019	0.019	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.013	0.015	12.944	0.021	0.021	0.000	0.000	0.000	0.000
57	A	63	ASP	-1	-0.848	-0.913	13.257	-0.164	-0.164	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.021	-0.029	11.610	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.019	-0.028	13.320	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	66	ASN	0	-0.084	-0.060	13.360	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.036	0.042	11.990	-0.086	-0.086	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.049	-0.031	12.214	0.102	0.102	0.000	0.000	0.000	0.000
63	A	69	ALA	0	0.008	0.003	12.671	-0.119	-0.119	0.000	0.000	0.000	0.000
64	A	70	TYR	0	0.003	-0.005	14.997	0.103	0.103	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.030	-0.021	16.618	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.018	0.027	14.421	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	73	SER	0	-0.049	-0.025	17.219	0.059	0.059	0.000	0.000	0.000	0.000
68	A	74	PHE	0	0.070	0.019	14.215	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.835	0.895	18.942	0.220	0.220	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.025	0.009	21.443	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.017	0.018	18.103	0.012	0.012	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.801	-0.882	19.324	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	79	LEU	0	0.027	0.001	16.588	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	80	THR	0	-0.023	-0.026	19.884	0.007	0.007	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.042	-0.042	20.979	0.001	0.001	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.007	0.028	17.087	0.009	0.009	0.000	0.000	0.000	0.000
77	A	83	VAL	0	0.001	-0.012	17.321	0.008	0.008	0.000	0.000	0.000	0.000
78	A	84	LEU	0	-0.018	-0.013	16.571	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	85	THR	0	0.044	0.016	18.026	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.936	-0.977	18.089	-0.226	-0.226	0.000	0.000	0.000	0.000
81	A	87	ALA	0	-0.009	0.027	16.517	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.029	-0.016	16.903	0.046	0.046	0.000	0.000	0.000	0.000
83	A	89	MET	0	-0.035	-0.015	16.369	-0.069	-0.069	0.000	0.000	0.000	0.000
84	A	90	MET	0	0.044	0.026	18.832	0.049	0.049	0.000	0.000	0.000	0.000
85	A	91	ARG	1	0.850	0.914	20.177	0.229	0.229	0.000	0.000	0.000	0.000
86	A	92	THR	0	-0.032	-0.013	18.046	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	93	LYS	1	0.925	0.978	20.682	0.233	0.233	0.000	0.000	0.000	0.000
88	A	94	PHE	0	0.063	0.016	18.801	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.852	-0.918	23.016	-0.162	-0.162	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.918	-0.969	24.864	-0.128	-0.128	0.000	0.000	0.000	0.000
91	A	97	ALA	0	-0.026	0.020	21.938	0.007	0.007	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.864	0.931	23.318	0.088	0.088	0.000	0.000	0.000	0.000
93	A	99	ILE	0	0.040	0.006	22.751	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	100	THR	0	-0.031	-0.023	24.488	0.000	0.000	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.036	0.021	25.169	0.003	0.003	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.012	0.010	21.714	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	ASP	-1	-0.756	-0.825	21.633	-0.108	-0.108	0.000	0.000	0.000	0.000
98	A	104	PHE	0	0.038	-0.007	21.053	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	105	SER	0	0.018	-0.022	22.993	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.071	-0.039	22.783	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.020	0.037	20.888	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	108	VAL	0	-0.088	-0.047	21.506	0.024	0.024	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.013	0.009	21.059	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.839	-0.922	23.822	-0.249	-0.249	0.000	0.000	0.000	0.000
105	A	111	VAL	0	0.019	-0.006	26.204	0.007	0.007	0.000	0.000	0.000	0.000
106	A	112	TYR	0	-0.016	-0.002	28.241	0.014	0.014	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.783	-0.906	24.231	-0.192	-0.192	0.000	0.000	0.000	0.000
108	A	114	VAL	0	0.009	0.006	27.073	0.008	0.008	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.892	-0.946	28.573	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.835	0.908	29.221	0.118	0.118	0.000	0.000	0.000	0.000
111	A	117	LEU	0	-0.034	-0.017	24.158	0.009	0.009	0.000	0.000	0.000	0.000
112	A	138	CYS	0	-0.003	0.013	28.756	0.011	0.011	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.891	-0.920	31.618	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.800	0.890	26.192	0.136	0.136	0.000	0.000	0.000	0.000
115	A	121	ALA	0	-0.023	0.018	29.359	0.003	0.003	0.000	0.000	0.000	0.000
116	A	122	ASP	-1	-0.860	-0.924	29.576	-0.065	-0.065	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.037	0.016	29.096	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	124	VAL	0	-0.028	-0.026	28.962	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	125	ASN	0	0.017	0.028	21.532	0.018	0.018	0.000	0.000	0.000	0.000
120	A	126	PRO	0	-0.027	-0.027	24.204	0.006	0.006	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.772	0.870	18.007	0.026	0.026	0.000	0.000	0.000	0.000
122	A	128	THR	0	-0.030	-0.030	22.281	0.008	0.008	0.000	0.000	0.000	0.000
123	A	129	GLY	0	-0.035	-0.010	24.976	0.001	0.001	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.034	-0.007	26.280	0.002	0.002	0.000	0.000	0.000	0.000
125	A	131	SER	0	-0.044	-0.033	27.762	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	132	THR	0	0.041	0.001	26.016	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.871	0.931	27.990	0.073	0.073	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.860	-0.927	31.016	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.065	-0.022	25.820	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.006	-0.011	25.468	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.854	0.936	27.235	0.143	0.143	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ALA)