FMO DATABASE

FMODB ID: 3Q2LL

Calculation Name: 2FU2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FU2

Chain ID: A

ChEMBL ID:

UniProt ID: Q48QT2

Base Structure: X-ray

Registration Date: 2023-06-21

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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-521496.087846
FMO2-HF: Nuclear repulsion	490700.130115
FMO2-HF: Total energy	-30795.957731
FMO2-MP2: Total energy	-30887.456027

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-13.111	-7.034	1.922	-3.184	-4.815	-0.002

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.025

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	4	GLU	-1	-0.811	-0.923	3.880	-3.020	-1.190	-0.021	-0.912	-0.897	0.004
4	A	5	LYS	1	0.995	0.983	7.147	0.203	0.203	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.860	-0.892	2.819	-4.938	-2.688	0.571	-1.433	-1.388	-0.014
6	A	7	ILE	0	0.016	0.001	3.600	0.194	0.418	0.002	-0.032	-0.194	0.000
7	A	8	LEU	0	0.033	0.022	7.067	0.285	0.285	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.878	-0.943	9.438	-0.471	-0.471	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.077	-0.042	8.493	0.141	0.141	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.013	-0.006	10.356	0.133	0.133	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.002	0.014	12.883	0.113	0.113	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.884	0.943	13.260	0.455	0.455	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.043	0.022	13.785	0.049	0.049	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.013	-0.009	16.293	0.053	0.053	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.077	-0.044	18.359	0.031	0.031	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.877	-0.925	18.696	-0.223	-0.223	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.004	-0.008	21.297	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.021	0.004	22.826	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.021	0.003	19.638	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.083	-0.062	22.615	0.025	0.025	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.057	-0.010	25.204	0.009	0.009	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.859	-0.921	25.159	-0.134	-0.134	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.901	-0.961	25.426	-0.135	-0.135	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.064	-0.024	22.109	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.019	-0.010	20.230	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.963	0.993	20.809	0.132	0.132	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.057	-0.030	21.515	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.073	0.041	19.880	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.022	-0.021	15.525	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.014	0.002	16.990	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.908	-0.944	18.971	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.027	-0.007	14.286	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.003	-0.006	14.030	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.031	-0.003	15.101	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.088	-0.045	15.579	0.019	0.019	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.018	-0.009	9.261	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.962	-0.970	13.359	-0.276	-0.276	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.840	0.946	15.309	0.229	0.229	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.992	-1.020	16.119	-0.153	-0.153	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.047	0.046	12.293	0.039	0.039	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.090	-0.051	6.577	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.019	-0.002	9.876	0.139	0.139	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.036	0.004	10.241	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.011	-0.003	11.341	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.027	0.022	11.353	0.009	0.009	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.031	0.013	8.317	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.005	-0.002	9.831	0.027	0.027	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.929	0.966	12.999	0.212	0.212	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.054	0.026	10.123	0.016	0.016	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.812	-0.894	11.197	-0.236	-0.236	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.067	-0.029	12.707	0.047	0.047	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.010	0.019	15.945	0.020	0.020	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.014	-0.001	12.835	0.022	0.022	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.015	0.005	15.081	0.013	0.013	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.038	0.032	17.294	0.010	0.010	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.044	0.020	18.571	0.012	0.012	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.002	-0.018	15.561	0.016	0.016	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.043	-0.028	19.981	0.018	0.018	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.079	-0.041	22.602	0.016	0.016	0.000	0.000	0.000	0.000
60	A	61	HIS	0	-0.026	-0.013	23.210	0.015	0.015	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.046	-0.006	25.075	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.063	-0.043	20.205	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.946	-0.950	22.139	-0.130	-0.130	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.010	-0.004	19.380	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.057	0.029	18.964	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.963	0.974	15.050	0.220	0.220	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.013	-0.011	13.910	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.055	0.035	13.271	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.014	0.003	13.565	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.941	-0.973	10.443	-0.453	-0.453	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.010	0.000	8.897	-0.139	-0.139	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.032	-0.012	8.865	-0.086	-0.086	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.970	0.986	7.218	0.324	0.324	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.040	-0.024	3.951	-0.097	0.136	0.000	-0.031	-0.203	0.000
75	A	76	VAL	0	0.004	0.005	4.323	-0.488	-0.319	-0.001	-0.017	-0.151	0.000
76	A	77	LYS	1	0.786	0.872	6.656	0.397	0.397	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.097	-0.029	3.140	-0.224	0.330	0.070	-0.124	-0.499	0.000
78	A	79	LYS	1	0.943	0.983	2.258	-4.941	-4.124	1.301	-0.635	-1.483	0.008

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)