FMO DATABASE

FMODB ID: 76VNK

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	OptHSide
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	-643250.379539
FMO2-HF: Nuclear repulsion	608043.499526
FMO2-HF: Total energy	-35206.880013
FMO2-MP2: Total energy	-35311.222763

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.
-8.124	-0.821	3.095	-3.71	-6.687	-0.004

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 : 0.029 / q_NPA : 0.002

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	313	TRP	0	0.004	0.005	2.801	-7.712	-3.089	1.237	-2.091	-3.768	0.001
4	A	314	PHE	0	-0.002	0.005	2.779	-0.168	0.863	0.494	-0.493	-1.032	-0.001
5	A	315	ASN	0	0.020	-0.007	4.157	0.319	0.286	0.000	-0.009	0.043	0.000
6	A	316	LEU	0	0.026	0.015	7.577	0.073	0.073	0.000	0.000	0.000	0.000
7	A	317	GLU	-1	-0.869	-0.927	9.799	-0.689	-0.689	0.000	0.000	0.000	0.000
8	A	318	LYS	1	0.894	0.949	10.336	0.763	0.763	0.000	0.000	0.000	0.000
9	A	319	ILE	0	0.020	0.018	10.489	-0.202	-0.202	0.000	0.000	0.000	0.000
10	A	320	HIS	0	0.020	0.016	7.765	0.116	0.116	0.000	0.000	0.000	0.000
11	A	321	SER	0	0.076	0.020	9.790	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	322	ILE	0	0.026	0.016	6.883	0.049	0.049	0.000	0.000	0.000	0.000
13	A	323	GLU	-1	-0.761	-0.843	8.423	-1.758	-1.758	0.000	0.000	0.000	0.000
14	A	324	VAL	0	-0.007	0.001	10.855	0.077	0.077	0.000	0.000	0.000	0.000
15	A	325	GLN	0	-0.034	-0.022	13.672	0.049	0.049	0.000	0.000	0.000	0.000
16	A	326	SER	0	-0.040	-0.027	11.767	0.068	0.068	0.000	0.000	0.000	0.000
17	A	327	LEU	0	-0.049	-0.014	12.681	0.024	0.024	0.000	0.000	0.000	0.000
18	A	328	PRO	0	0.082	0.029	15.765	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	329	GLU	-1	-0.826	-0.877	18.660	-0.422	-0.422	0.000	0.000	0.000	0.000
20	A	330	PHE	0	-0.012	-0.020	17.101	0.014	0.014	0.000	0.000	0.000	0.000
21	A	331	PHE	0	-0.029	-0.005	14.271	0.000	0.000	0.000	0.000	0.000	0.000
22	A	332	THR	0	0.040	0.022	19.858	0.037	0.037	0.000	0.000	0.000	0.000
23	A	333	ASN	0	-0.026	-0.012	22.821	0.008	0.008	0.000	0.000	0.000	0.000
24	A	334	ARG	1	0.990	0.989	25.212	0.198	0.198	0.000	0.000	0.000	0.000
25	A	335	ILE	0	-0.023	-0.006	24.792	0.014	0.014	0.000	0.000	0.000	0.000
26	A	336	PRO	0	0.044	0.019	25.579	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	337	SER	0	0.006	0.007	26.101	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	338	LYS	1	0.801	0.907	21.772	0.340	0.340	0.000	0.000	0.000	0.000
29	A	339	THR	0	0.034	0.000	21.258	0.007	0.007	0.000	0.000	0.000	0.000
30	A	340	PRO	0	0.075	0.022	17.035	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	341	GLU	-1	-0.827	-0.899	16.900	-0.511	-0.511	0.000	0.000	0.000	0.000
32	A	342	VAL	0	-0.033	-0.010	18.602	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	343	TYR	0	-0.048	-0.049	10.170	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	344	MET	0	-0.003	-0.002	13.000	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	345	ARG	1	0.917	0.976	14.445	0.547	0.547	0.000	0.000	0.000	0.000
36	A	346	TYR	0	-0.012	-0.018	16.233	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	347	ARG	1	0.772	0.873	9.147	1.547	1.547	0.000	0.000	0.000	0.000
38	A	348	ASN	0	0.021	-0.011	11.251	-0.324	-0.324	0.000	0.000	0.000	0.000
39	A	349	PHE	0	0.032	0.036	12.318	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	350	MET	0	-0.052	-0.011	12.067	0.014	0.014	0.000	0.000	0.000	0.000
41	A	351	VAL	0	0.000	0.000	6.993	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	352	ASN	0	-0.015	-0.021	9.812	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	353	SER	0	-0.012	-0.015	12.156	0.137	0.137	0.000	0.000	0.000	0.000
44	A	354	TYR	0	-0.046	-0.023	8.969	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	355	ARG	1	0.940	0.953	4.323	3.266	3.342	-0.001	-0.004	-0.071	0.000
46	A	356	LEU	0	-0.026	0.005	11.156	0.129	0.129	0.000	0.000	0.000	0.000
47	A	357	ASN	0	-0.030	-0.008	14.577	0.105	0.105	0.000	0.000	0.000	0.000
48	A	358	PRO	0	0.013	0.010	11.224	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	359	ASN	0	0.009	0.018	13.198	0.027	0.027	0.000	0.000	0.000	0.000
50	A	360	GLU	-1	-0.863	-0.915	16.129	-0.295	-0.295	0.000	0.000	0.000	0.000
51	A	361	TYR	0	-0.007	-0.015	14.139	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	362	PHE	0	0.043	0.017	13.249	0.032	0.032	0.000	0.000	0.000	0.000
53	A	363	SER	0	0.032	0.008	14.798	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	364	VAL	0	0.063	0.021	16.856	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	365	THR	0	0.004	-0.019	18.425	0.008	0.008	0.000	0.000	0.000	0.000
56	A	366	THR	0	0.033	0.025	18.804	0.027	0.027	0.000	0.000	0.000	0.000
57	A	367	ALA	0	0.023	0.015	16.951	0.005	0.005	0.000	0.000	0.000	0.000
58	A	368	ARG	1	0.884	0.942	18.925	0.360	0.360	0.000	0.000	0.000	0.000
59	A	369	ARG	1	0.929	0.982	22.151	0.298	0.298	0.000	0.000	0.000	0.000
60	A	370	ASN	0	-0.002	-0.003	20.478	0.050	0.050	0.000	0.000	0.000	0.000
61	A	371	VAL	0	-0.022	0.011	18.496	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	372	SER	0	0.013	0.021	21.969	0.016	0.016	0.000	0.000	0.000	0.000
63	A	373	GLY	0	0.068	0.006	22.681	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	374	ASP	-1	-0.836	-0.905	23.276	-0.334	-0.334	0.000	0.000	0.000	0.000
65	A	375	ALA	0	0.072	0.021	21.989	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	376	ALA	0	0.013	0.010	21.322	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	377	ALA	0	0.002	0.000	19.746	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	378	LEU	0	0.013	0.007	17.530	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	379	PHE	0	-0.019	-0.010	16.449	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	380	ARG	1	0.823	0.876	16.125	0.358	0.358	0.000	0.000	0.000	0.000
71	A	381	LEU	0	0.015	0.010	11.809	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	382	HIS	0	-0.002	-0.017	11.804	-0.186	-0.186	0.000	0.000	0.000	0.000
73	A	383	LYS	1	0.966	0.992	11.669	0.286	0.286	0.000	0.000	0.000	0.000
74	A	384	PHE	0	-0.020	-0.011	8.114	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	385	LEU	0	0.007	-0.007	7.323	-0.183	-0.183	0.000	0.000	0.000	0.000
76	A	386	THR	0	0.010	0.004	6.800	-0.472	-0.472	0.000	0.000	0.000	0.000
77	A	387	LYS	1	0.899	0.963	8.180	0.363	0.363	0.000	0.000	0.000	0.000
78	A	388	TRP	0	-0.062	-0.044	4.958	0.469	0.469	0.000	0.000	0.000	0.000
79	A	389	GLY	0	0.035	0.028	3.397	-1.937	-1.408	0.007	-0.256	-0.280	-0.002
80	A	390	LEU	0	-0.092	-0.038	2.258	-3.106	-2.070	1.359	-0.849	-1.547	-0.002
81	A	391	ILE	0	-0.026	-0.021	4.449	0.731	0.772	-0.001	-0.008	-0.032	0.000
82	A	392	ASN	0	-0.026	-0.021	7.936	0.139	0.139	0.000	0.000	0.000	0.000
83	A	393	TYR	0	-0.012	0.001	6.092	-0.133	-0.133	0.000	0.000	0.000	0.000
84	A	394	GLN	0	-0.041	-0.026	8.554	0.151	0.151	0.000	0.000	0.000	0.000
85	A	395	VAL	0	-0.015	0.032	11.324	0.039	0.039	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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