FMO DATABASE

FMODB ID: 2N3RR

Calculation Name: 2FQ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FQ3

Chain ID: A

ChEMBL ID:

UniProt ID: P32591

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	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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-645319.649517
FMO2-HF: Nuclear repulsion	610112.698112
FMO2-HF: Total energy	-35206.951405
FMO2-MP2: Total energy	-35311.293989

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:311:SER)

Summations of interaction energy for fragment #1(A:311:SER)

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.
-15.634	-7.35	6.162	-5.595	-8.847	-0.01

Interaction energy analysis for fragmet #1(A:311:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.006

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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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	313	TRP	0	-0.011	0.012	2.357	-10.322	-5.774	4.050	-3.260	-5.338	0.008
4	A	314	PHE	0	0.004	0.007	2.989	-0.130	0.594	0.135	-0.230	-0.630	0.000
5	A	315	ASN	0	-0.008	-0.023	4.551	0.281	0.262	-0.001	-0.005	0.026	0.000
6	A	316	LEU	0	0.030	0.025	7.862	0.064	0.064	0.000	0.000	0.000	0.000
7	A	317	GLU	-1	-0.868	-0.929	10.305	-0.709	-0.709	0.000	0.000	0.000	0.000
8	A	318	LYS	1	0.901	0.949	10.673	0.677	0.677	0.000	0.000	0.000	0.000
9	A	319	ILE	0	0.033	0.018	10.436	-0.173	-0.173	0.000	0.000	0.000	0.000
10	A	320	HIS	0	0.026	0.026	7.840	0.095	0.095	0.000	0.000	0.000	0.000
11	A	321	SER	0	0.056	0.016	9.817	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	322	ILE	0	0.043	0.020	6.956	0.011	0.011	0.000	0.000	0.000	0.000
13	A	323	GLU	-1	-0.757	-0.836	8.390	-1.651	-1.651	0.000	0.000	0.000	0.000
14	A	324	VAL	0	-0.003	0.001	10.692	0.068	0.068	0.000	0.000	0.000	0.000
15	A	325	GLN	0	-0.021	-0.025	13.480	0.046	0.046	0.000	0.000	0.000	0.000
16	A	326	SER	0	-0.043	-0.025	11.563	0.064	0.064	0.000	0.000	0.000	0.000
17	A	327	LEU	0	-0.039	-0.012	12.674	0.002	0.002	0.000	0.000	0.000	0.000
18	A	328	PRO	0	0.082	0.029	15.754	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	329	GLU	-1	-0.803	-0.871	18.568	-0.416	-0.416	0.000	0.000	0.000	0.000
20	A	330	PHE	0	-0.028	-0.020	17.035	0.016	0.016	0.000	0.000	0.000	0.000
21	A	331	PHE	0	0.007	0.000	14.238	0.001	0.001	0.000	0.000	0.000	0.000
22	A	332	THR	0	-0.004	0.005	19.849	0.041	0.041	0.000	0.000	0.000	0.000
23	A	333	ASN	0	-0.029	-0.014	22.372	0.016	0.016	0.000	0.000	0.000	0.000
24	A	334	ARG	1	0.979	0.995	24.908	0.178	0.178	0.000	0.000	0.000	0.000
25	A	335	ILE	0	-0.005	-0.004	24.661	0.013	0.013	0.000	0.000	0.000	0.000
26	A	336	PRO	0	0.038	0.017	25.475	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	337	SER	0	-0.003	0.009	25.882	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	338	LYS	1	0.795	0.880	21.738	0.327	0.327	0.000	0.000	0.000	0.000
29	A	339	THR	0	0.034	0.005	21.214	0.009	0.009	0.000	0.000	0.000	0.000
30	A	340	PRO	0	0.072	0.020	17.128	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	341	GLU	-1	-0.826	-0.892	16.958	-0.478	-0.478	0.000	0.000	0.000	0.000
32	A	342	VAL	0	0.000	0.008	18.875	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	343	TYR	0	-0.051	-0.050	10.216	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	344	MET	0	-0.004	-0.002	13.139	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	345	ARG	1	0.903	0.960	14.518	0.542	0.542	0.000	0.000	0.000	0.000
36	A	346	TYR	0	-0.027	-0.029	16.502	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	347	ARG	1	0.754	0.861	9.161	1.413	1.413	0.000	0.000	0.000	0.000
38	A	348	ASN	0	0.024	-0.010	11.577	-0.341	-0.341	0.000	0.000	0.000	0.000
39	A	349	PHE	0	0.035	0.033	12.643	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	350	MET	0	-0.063	-0.011	12.224	0.001	0.001	0.000	0.000	0.000	0.000
41	A	351	VAL	0	0.005	0.002	7.293	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	352	ASN	0	-0.006	-0.016	9.853	-0.153	-0.153	0.000	0.000	0.000	0.000
43	A	353	SER	0	-0.014	-0.018	12.298	0.131	0.131	0.000	0.000	0.000	0.000
44	A	354	TYR	0	-0.042	-0.016	8.924	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	355	ARG	1	0.920	0.945	4.316	3.435	3.504	-0.001	-0.003	-0.064	0.000
46	A	356	LEU	0	-0.019	0.002	11.287	0.125	0.125	0.000	0.000	0.000	0.000
47	A	357	ASN	0	-0.013	-0.009	14.520	0.116	0.116	0.000	0.000	0.000	0.000
48	A	358	PRO	0	0.010	0.013	11.342	0.012	0.012	0.000	0.000	0.000	0.000
49	A	359	ASN	0	-0.014	0.004	13.257	0.008	0.008	0.000	0.000	0.000	0.000
50	A	360	GLU	-1	-0.845	-0.900	16.361	-0.387	-0.387	0.000	0.000	0.000	0.000
51	A	361	TYR	0	-0.001	-0.016	13.715	-0.118	-0.118	0.000	0.000	0.000	0.000
52	A	362	PHE	0	0.056	0.035	13.400	0.055	0.055	0.000	0.000	0.000	0.000
53	A	363	SER	0	0.048	0.026	14.609	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	364	VAL	0	0.051	0.012	16.661	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	365	THR	0	0.005	-0.012	18.215	0.020	0.020	0.000	0.000	0.000	0.000
56	A	366	THR	0	0.028	0.030	18.396	0.034	0.034	0.000	0.000	0.000	0.000
57	A	367	ALA	0	0.014	0.010	16.856	0.006	0.006	0.000	0.000	0.000	0.000
58	A	368	ARG	1	0.890	0.935	18.883	0.408	0.408	0.000	0.000	0.000	0.000
59	A	369	ARG	1	0.922	0.980	22.255	0.339	0.339	0.000	0.000	0.000	0.000
60	A	370	ASN	0	0.012	0.007	20.581	0.055	0.055	0.000	0.000	0.000	0.000
61	A	371	VAL	0	-0.024	0.003	18.528	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	372	SER	0	0.022	0.023	21.971	0.012	0.012	0.000	0.000	0.000	0.000
63	A	373	GLY	0	0.072	0.017	22.850	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	374	ASP	-1	-0.803	-0.877	22.901	-0.338	-0.338	0.000	0.000	0.000	0.000
65	A	375	ALA	0	0.052	0.017	21.806	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	376	ALA	0	0.009	0.009	21.304	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	377	ALA	0	-0.009	-0.010	19.455	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	378	LEU	0	0.006	0.006	17.463	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	379	PHE	0	-0.011	-0.010	16.391	-0.084	-0.084	0.000	0.000	0.000	0.000
70	A	380	ARG	1	0.810	0.872	15.833	0.350	0.350	0.000	0.000	0.000	0.000
71	A	381	LEU	0	0.022	0.009	11.839	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	382	HIS	0	-0.011	-0.022	11.653	-0.202	-0.202	0.000	0.000	0.000	0.000
73	A	383	LYS	1	0.968	0.989	11.361	0.279	0.279	0.000	0.000	0.000	0.000
74	A	384	PHE	0	-0.014	-0.005	7.913	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	385	LEU	0	0.002	-0.008	7.128	-0.216	-0.216	0.000	0.000	0.000	0.000
76	A	386	THR	0	0.008	-0.002	6.540	-0.677	-0.677	0.000	0.000	0.000	0.000
77	A	387	LYS	1	0.877	0.959	7.880	0.301	0.301	0.000	0.000	0.000	0.000
78	A	388	TRP	0	-0.040	-0.027	4.654	0.570	0.632	-0.001	-0.005	-0.055	0.000
79	A	389	GLY	0	0.040	0.025	2.743	-5.048	-3.396	0.191	-0.892	-0.951	-0.010
80	A	390	LEU	0	-0.078	-0.045	2.393	-4.550	-3.330	1.790	-1.196	-1.813	-0.008
81	A	391	ILE	0	-0.030	-0.020	4.683	0.915	0.943	-0.001	-0.004	-0.022	0.000
82	A	392	ASN	0	-0.039	-0.049	7.941	0.018	0.018	0.000	0.000	0.000	0.000
83	A	393	TYR	0	-0.020	0.007	5.969	-0.154	-0.154	0.000	0.000	0.000	0.000
84	A	394	GLN	0	-0.016	-0.021	8.190	0.120	0.120	0.000	0.000	0.000	0.000
85	A	395	VAL	0	-0.037	0.027	11.260	0.115	0.115	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:311:SER)