FMO DATABASE

FMODB ID: 3Q1JL

Calculation Name: 3Q4H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q4H

Chain ID: A

ChEMBL ID:

UniProt ID: A0QQ43

Base Structure: X-ray

Registration Date: 2023-06-20

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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-450080.619927
FMO2-HF: Nuclear repulsion	417396.639879
FMO2-HF: Total energy	-32683.980048
FMO2-MP2: Total energy	-32778.390023

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:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
7.206	12.621	0.201	-2.798	-2.817	0.017

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.841 / q_NPA : -0.928

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	7	HIS	0	-0.029	0.002	2.911	-15.731	-11.518	0.154	-2.318	-2.048	0.014
4	A	8	ILE	0	0.051	0.026	3.558	-8.378	-7.176	0.047	-0.480	-0.769	0.003
5	A	9	PRO	0	0.021	0.002	4.973	-5.583	-5.583	0.000	0.000	0.000	0.000
6	A	10	GLN	0	-0.039	-0.026	6.812	-7.246	-7.246	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.022	0.019	8.376	-3.059	-3.059	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.063	0.038	8.679	-2.488	-2.488	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.005	0.003	11.626	-2.261	-2.261	0.000	0.000	0.000	0.000
10	A	14	SER	0	-0.047	-0.031	12.695	-2.311	-2.311	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.874	-0.944	12.990	19.785	19.785	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.037	0.020	15.723	-1.398	-1.398	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.095	-0.063	17.077	-1.987	-1.987	0.000	0.000	0.000	0.000
14	A	18	PHE	0	-0.027	-0.009	18.793	-1.109	-1.109	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.059	0.016	20.075	-0.808	-0.808	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.013	-0.004	21.758	-0.749	-0.749	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.940	0.964	22.086	-14.287	-14.287	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.012	0.013	24.593	-0.601	-0.601	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.010	0.008	26.191	-0.510	-0.510	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.005	-0.008	27.115	-0.509	-0.509	0.000	0.000	0.000	0.000
21	A	25	MET	0	0.001	0.022	29.288	-0.560	-0.560	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.818	0.880	27.622	-10.925	-10.925	0.000	0.000	0.000	0.000
23	A	27	SER	0	0.014	0.009	32.316	-0.444	-0.444	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.029	-0.022	33.227	-0.304	-0.304	0.000	0.000	0.000	0.000
25	A	29	ILE	0	-0.015	-0.011	34.124	-0.277	-0.277	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.014	0.008	36.821	-0.265	-0.265	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.009	-0.009	35.847	-0.339	-0.339	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.016	-0.005	39.708	-0.233	-0.233	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.805	-0.890	41.236	6.891	6.891	0.000	0.000	0.000	0.000
30	A	34	GLN	0	-0.023	-0.013	41.764	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.008	0.024	44.259	-0.201	-0.201	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.012	0.032	45.665	-0.186	-0.186	0.000	0.000	0.000	0.000
33	A	37	MET	0	-0.033	-0.027	46.781	-0.145	-0.145	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.071	-0.054	48.242	-0.169	-0.169	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.040	-0.045	49.501	-0.129	-0.129	0.000	0.000	0.000	0.000
36	A	40	GLN	0	0.014	-0.001	51.978	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.037	-0.031	53.705	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.033	-0.004	54.412	-0.112	-0.112	0.000	0.000	0.000	0.000
39	A	43	HIS	0	-0.027	0.020	53.999	-0.195	-0.195	0.000	0.000	0.000	0.000
40	A	44	MET	0	0.020	-0.006	59.156	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.005	-0.009	61.634	0.011	0.011	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.912	-0.955	60.640	5.156	5.156	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.037	0.017	58.557	0.093	0.093	0.000	0.000	0.000	0.000
44	A	48	SER	0	0.007	-0.005	56.858	0.129	0.129	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.003	0.004	55.901	0.111	0.111	0.000	0.000	0.000	0.000
46	A	50	ALA	0	-0.002	0.001	54.973	0.108	0.108	0.000	0.000	0.000	0.000
47	A	51	PHE	0	-0.003	0.007	50.293	0.131	0.131	0.000	0.000	0.000	0.000
48	A	52	GLN	0	0.042	0.020	51.145	0.066	0.066	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.011	0.004	50.977	0.116	0.116	0.000	0.000	0.000	0.000
50	A	54	ALA	0	-0.022	-0.014	48.604	0.142	0.142	0.000	0.000	0.000	0.000
51	A	55	HIS	0	-0.058	-0.044	46.289	0.059	0.059	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.038	0.014	46.058	0.169	0.169	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.846	0.907	43.135	-6.956	-6.956	0.000	0.000	0.000	0.000
54	A	58	PHE	0	0.002	0.003	39.915	0.198	0.198	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.050	0.036	41.296	0.258	0.258	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.819	-0.872	40.966	7.430	7.430	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.027	-0.022	38.234	0.184	0.184	0.000	0.000	0.000	0.000
58	A	62	SER	0	0.017	-0.003	37.183	0.331	0.331	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.008	0.006	36.045	0.300	0.300	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.853	0.909	35.414	-7.371	-7.371	0.000	0.000	0.000	0.000
61	A	65	VAL	0	0.016	0.006	32.299	0.269	0.269	0.000	0.000	0.000	0.000
62	A	66	ASN	0	-0.023	-0.016	31.423	0.548	0.548	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.074	0.044	30.478	0.328	0.328	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.037	-0.020	29.542	0.306	0.306	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.012	-0.006	26.937	0.471	0.471	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.833	-0.891	25.885	10.886	10.886	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.005	-0.005	25.317	0.447	0.447	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.001	0.008	23.071	0.499	0.499	0.000	0.000	0.000	0.000
69	A	73	GLN	0	0.045	0.013	21.396	1.190	1.190	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.045	-0.023	20.531	0.658	0.658	0.000	0.000	0.000	0.000
71	A	75	ASN	0	-0.098	-0.048	19.046	0.521	0.521	0.000	0.000	0.000	0.000
72	A	76	ILE	0	-0.010	0.000	16.849	0.651	0.651	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.005	0.006	17.914	0.099	0.099	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.920	-0.963	17.814	15.174	15.174	0.000	0.000	0.000	0.000
75	A	79	ALA	0	0.030	0.020	18.163	0.704	0.704	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.009	0.021	15.800	0.345	0.345	0.000	0.000	0.000	0.000
77	A	81	SER	0	0.003	-0.011	13.622	0.965	0.965	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.011	-0.009	13.557	1.402	1.402	0.000	0.000	0.000	0.000
79	A	83	TYR	0	-0.058	-0.037	13.396	-0.199	-0.199	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.016	0.000	9.177	1.024	1.024	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.010	-0.013	9.865	2.330	2.330	0.000	0.000	0.000	0.000
82	A	86	GLN	0	-0.062	-0.040	11.148	0.338	0.338	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.892	-0.912	10.372	23.718	23.718	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.047	0.017	6.767	0.794	0.794	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.006	0.013	8.383	1.652	1.652	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.006	-0.001	10.983	-0.474	-0.474	0.000	0.000	0.000	0.000
87	A	91	ALA	0	-0.019	-0.018	8.593	-0.695	-0.695	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.066	-0.043	7.635	2.522	2.522	0.000	0.000	0.000	0.000
89	A	93	THR	0	-0.092	-0.041	9.315	-0.853	-0.853	0.000	0.000	0.000	0.000
90	A	94	TYR	0	-0.065	-0.020	12.924	-1.957	-1.957	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)