FMO DATABASE

FMODB ID: V5NV1

Calculation Name: 2F3L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1106569.204665
FMO2-HF: Nuclear repulsion	1056757.981993
FMO2-HF: Total energy	-49811.222672
FMO2-MP2: Total energy	-49955.782836

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: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.
-5.005	0.289	1.629	-2.669	-4.253	-0.001

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 : 0.029 / q_NPA : 0.015

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	-0.005	0.002	2.682	-1.681	1.517	0.789	-1.806	-2.181	-0.001
4	A	10	GLU	-1	-0.880	-0.921	6.149	-1.432	-1.432	0.000	0.000	0.000	0.000
5	A	11	ASP	-1	-0.876	-0.919	9.767	-0.365	-0.365	0.000	0.000	0.000	0.000
6	A	12	VAL	0	-0.057	-0.016	8.457	0.102	0.102	0.000	0.000	0.000	0.000
7	A	13	LYS	1	0.820	0.885	11.573	0.243	0.243	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.012	-0.009	7.861	0.036	0.036	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.019	-0.014	12.474	0.002	0.002	0.000	0.000	0.000	0.000
10	A	16	GLY	0	-0.017	-0.004	15.928	0.029	0.029	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.932	-0.940	10.290	0.047	0.047	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.794	-0.874	12.868	0.062	0.062	0.000	0.000	0.000	0.000
13	A	19	PHE	0	-0.032	-0.020	5.920	0.054	0.054	0.000	0.000	0.000	0.000
14	A	20	SER	0	-0.024	-0.018	10.431	0.032	0.032	0.000	0.000	0.000	0.000
15	A	21	GLY	0	-0.020	-0.011	12.988	0.062	0.062	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.720	0.857	8.319	-0.146	-0.146	0.000	0.000	0.000	0.000
17	A	23	SER	0	-0.024	-0.018	7.826	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.003	-0.013	3.292	0.187	0.555	0.025	-0.072	-0.321	0.000
19	A	25	THR	0	0.022	0.008	5.032	-0.877	-0.870	-0.001	-0.001	-0.004	0.000
20	A	26	TYR	0	-0.087	-0.042	4.170	-0.212	-0.026	-0.001	-0.035	-0.150	0.000
21	A	27	ALA	0	-0.031	0.006	2.581	-2.464	-1.570	0.807	-0.631	-1.070	0.000
22	A	28	GLN	0	-0.028	-0.013	3.512	2.161	2.802	0.010	-0.124	-0.527	0.000
23	A	29	PHE	0	0.038	0.007	5.300	-0.255	-0.255	0.000	0.000	0.000	0.000
24	A	30	THR	0	0.021	0.020	8.241	0.297	0.297	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.094	-0.062	11.340	0.062	0.062	0.000	0.000	0.000	0.000
26	A	32	ALA	0	0.013	0.021	10.018	0.052	0.052	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.808	-0.887	11.967	-0.260	-0.260	0.000	0.000	0.000	0.000
28	A	34	LEU	0	0.013	-0.008	9.282	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.024	-0.029	13.221	0.032	0.032	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.909	-0.969	16.605	-0.133	-0.133	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.050	-0.008	12.625	0.015	0.015	0.000	0.000	0.000	0.000
32	A	38	ASN	0	-0.011	0.007	14.149	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	39	PHE	0	0.018	-0.014	7.539	0.022	0.022	0.000	0.000	0.000	0.000
34	A	40	SER	0	0.004	-0.008	12.722	0.010	0.010	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.851	-0.939	14.912	0.034	0.034	0.000	0.000	0.000	0.000
36	A	42	ALA	0	-0.025	0.014	9.871	0.048	0.048	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.857	-0.890	9.823	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	44	LEU	0	0.005	-0.010	6.725	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.810	0.869	9.043	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	46	GLY	0	-0.027	-0.008	8.581	-0.125	-0.125	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.030	0.000	7.006	-0.240	-0.240	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.026	-0.015	7.618	0.360	0.360	0.000	0.000	0.000	0.000
43	A	49	PHE	0	0.010	0.000	8.857	-0.264	-0.264	0.000	0.000	0.000	0.000
44	A	50	ASN	0	-0.010	-0.022	11.410	0.233	0.233	0.000	0.000	0.000	0.000
45	A	51	GLY	0	0.017	0.009	13.804	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	52	SER	0	-0.022	-0.014	11.698	0.050	0.050	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.017	-0.022	14.479	0.054	0.054	0.000	0.000	0.000	0.000
48	A	54	LEU	0	0.019	0.018	12.061	0.001	0.001	0.000	0.000	0.000	0.000
49	A	55	ILE	0	-0.022	-0.017	15.690	0.034	0.034	0.000	0.000	0.000	0.000
50	A	56	GLY	0	0.036	0.020	19.033	0.006	0.006	0.000	0.000	0.000	0.000
51	A	57	ALA	0	-0.028	0.009	15.109	0.019	0.019	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.866	-0.933	16.822	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.007	-0.013	12.846	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	60	HIS	0	0.006	0.014	15.854	0.014	0.014	0.000	0.000	0.000	0.000
55	A	61	GLY	0	0.009	0.000	17.889	0.018	0.018	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.029	0.009	13.095	0.021	0.021	0.000	0.000	0.000	0.000
57	A	63	ASP	-1	-0.810	-0.881	13.596	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.016	-0.008	11.940	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.023	-0.029	13.410	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	66	ASN	0	-0.075	-0.061	13.316	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.017	0.031	11.750	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.048	-0.030	11.921	0.104	0.104	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.003	-0.009	12.701	-0.110	-0.110	0.000	0.000	0.000	0.000
64	A	70	TYR	0	0.014	0.002	15.092	0.104	0.104	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.025	-0.006	16.547	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.024	0.019	14.531	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	73	SER	0	-0.045	-0.026	17.036	0.062	0.062	0.000	0.000	0.000	0.000
68	A	74	PHE	0	0.090	0.037	14.328	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.859	0.914	18.862	0.229	0.229	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.019	0.004	21.796	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.010	0.023	18.293	0.014	0.014	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.809	-0.881	19.455	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	79	LEU	0	0.038	0.016	16.611	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	80	THR	0	-0.038	-0.043	19.924	0.011	0.011	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.032	-0.040	21.198	0.000	0.000	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.016	0.025	17.341	0.011	0.011	0.000	0.000	0.000	0.000
77	A	83	VAL	0	-0.011	-0.011	17.532	0.009	0.009	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.005	-0.005	16.632	-0.039	-0.039	0.000	0.000	0.000	0.000
79	A	85	THR	0	0.036	0.017	18.140	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.924	-0.970	17.980	-0.208	-0.208	0.000	0.000	0.000	0.000
81	A	87	ALA	0	-0.002	0.025	16.505	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.053	-0.031	16.589	0.045	0.045	0.000	0.000	0.000	0.000
83	A	89	MET	0	-0.017	-0.005	16.428	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	90	MET	0	0.029	0.017	18.816	0.049	0.049	0.000	0.000	0.000	0.000
85	A	91	ARG	1	0.861	0.919	20.139	0.225	0.225	0.000	0.000	0.000	0.000
86	A	92	THR	0	-0.031	-0.020	17.708	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	93	LYS	1	0.797	0.912	20.522	0.235	0.235	0.000	0.000	0.000	0.000
88	A	94	PHE	0	0.066	0.011	18.694	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.800	-0.898	23.101	-0.168	-0.168	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.920	-0.973	24.935	-0.146	-0.146	0.000	0.000	0.000	0.000
91	A	97	ALA	0	-0.035	0.013	22.059	0.008	0.008	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.876	0.936	23.541	0.109	0.109	0.000	0.000	0.000	0.000
93	A	99	ILE	0	0.020	-0.001	22.931	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	100	THR	0	-0.030	-0.026	24.680	0.000	0.000	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.029	0.006	25.558	0.002	0.002	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.005	0.017	21.947	0.003	0.003	0.000	0.000	0.000	0.000
97	A	103	ASP	-1	-0.760	-0.824	21.771	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	104	PHE	0	0.052	0.004	21.170	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	105	SER	0	0.014	-0.027	22.996	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.070	-0.041	22.698	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.014	0.038	20.975	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	108	VAL	0	-0.051	-0.027	21.312	0.026	0.026	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.024	0.020	21.333	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.820	-0.908	23.667	-0.254	-0.254	0.000	0.000	0.000	0.000
105	A	111	VAL	0	0.006	-0.005	26.082	0.006	0.006	0.000	0.000	0.000	0.000
106	A	112	TYR	0	-0.017	-0.010	28.150	0.012	0.012	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.743	-0.868	24.405	-0.202	-0.202	0.000	0.000	0.000	0.000
108	A	114	VAL	0	0.010	0.007	26.917	0.005	0.005	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.887	-0.941	28.442	-0.117	-0.117	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.838	0.897	29.325	0.122	0.122	0.000	0.000	0.000	0.000
111	A	117	LEU	0	-0.020	0.007	23.917	0.006	0.006	0.000	0.000	0.000	0.000
112	A	138	CYS	0	-0.019	0.002	28.583	0.014	0.014	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.876	-0.920	31.621	-0.094	-0.094	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.745	0.851	26.102	0.150	0.150	0.000	0.000	0.000	0.000
115	A	121	ALA	0	-0.006	0.022	29.279	0.002	0.002	0.000	0.000	0.000	0.000
116	A	122	ASP	-1	-0.834	-0.902	29.747	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.055	0.027	29.203	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	124	VAL	0	-0.027	-0.024	29.193	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	125	ASN	0	0.030	0.032	21.857	0.017	0.017	0.000	0.000	0.000	0.000
120	A	126	PRO	0	-0.051	-0.036	24.537	0.007	0.007	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.761	0.857	18.279	0.039	0.039	0.000	0.000	0.000	0.000
122	A	128	THR	0	-0.034	-0.034	22.465	0.007	0.007	0.000	0.000	0.000	0.000
123	A	129	GLY	0	-0.026	-0.005	25.131	0.003	0.003	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.040	-0.009	26.544	0.003	0.003	0.000	0.000	0.000	0.000
125	A	131	SER	0	-0.039	-0.044	28.009	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	132	THR	0	0.019	-0.012	26.039	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.825	0.915	28.041	0.076	0.076	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.840	-0.912	31.072	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.075	-0.033	25.814	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	136	LEU	0	0.021	0.005	25.371	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.807	0.906	25.993	0.148	0.148	0.000	0.000	0.000	0.000

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