FMO DATABASE

FMODB ID: VQ9M1

Calculation Name: 1QW2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QW2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HIX0

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-722508.170408
FMO2-HF: Nuclear repulsion	682474.520325
FMO2-HF: Total energy	-40033.650084
FMO2-MP2: Total energy	-40146.499893

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:14:ASN)

Summations of interaction energy for fragment #1(A:14:ASN)

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.
0.107	1.945	-0.027	-0.944	-0.867	0

Interaction energy analysis for fragmet #1(A:14:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.018

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].
3	A	16	PHE	0	0.029	0.014	3.801	0.302	2.140	-0.027	-0.944	-0.867
4	A	17	GLN	0	-0.013	-0.009	6.498	-0.088	-0.088	0.000	0.000	0.000
5	A	18	GLY	0	-0.006	-0.002	9.480	0.048	0.048	0.000	0.000	0.000
6	A	19	HIS	0	-0.010	-0.005	12.513	0.042	0.042	0.000	0.000	0.000
7	A	20	MET	0	-0.077	-0.007	14.360	-0.055	-0.055	0.000	0.000	0.000
8	A	21	MET	0	-0.014	-0.030	15.977	0.018	0.018	0.000	0.000	0.000
9	A	22	GLN	0	-0.004	-0.005	18.435	-0.002	-0.002	0.000	0.000	0.000
10	A	23	ILE	0	-0.007	-0.017	20.842	0.018	0.018	0.000	0.000	0.000
11	A	24	ASP	-1	-0.877	-0.925	23.470	-0.156	-0.156	0.000	0.000	0.000
12	A	25	SER	0	-0.023	-0.015	25.985	0.010	0.010	0.000	0.000	0.000
13	A	26	ILE	0	-0.005	-0.002	28.927	-0.003	-0.003	0.000	0.000	0.000
14	A	27	GLU	-1	-0.889	-0.959	31.320	-0.078	-0.078	0.000	0.000	0.000
15	A	28	ILE	0	-0.020	-0.015	33.874	0.003	0.003	0.000	0.000	0.000
16	A	29	GLY	0	-0.018	-0.010	37.214	0.002	0.002	0.000	0.000	0.000
17	A	30	GLY	0	0.012	0.007	39.691	0.003	0.003	0.000	0.000	0.000
18	A	31	LYS	1	0.862	0.952	39.455	0.050	0.050	0.000	0.000	0.000
19	A	32	VAL	0	0.042	0.018	33.944	-0.001	-0.001	0.000	0.000	0.000
20	A	33	TYR	0	-0.077	-0.062	33.623	0.005	0.005	0.000	0.000	0.000
21	A	34	GLN	0	-0.023	-0.004	29.816	-0.011	-0.011	0.000	0.000	0.000
22	A	35	PHE	0	-0.013	-0.007	24.188	0.013	0.013	0.000	0.000	0.000
23	A	36	PHE	0	0.022	0.011	24.071	-0.012	-0.012	0.000	0.000	0.000
24	A	37	LYS	1	0.927	0.955	19.763	0.042	0.042	0.000	0.000	0.000
25	A	38	SER	0	-0.009	-0.007	20.380	-0.025	-0.025	0.000	0.000	0.000
26	A	39	ASP	-1	-0.830	-0.894	15.963	-0.008	-0.008	0.000	0.000	0.000
27	A	40	LEU	0	-0.033	-0.031	19.473	-0.016	-0.016	0.000	0.000	0.000
28	A	41	GLY	0	0.048	0.023	21.792	-0.001	-0.001	0.000	0.000	0.000
29	A	42	ASN	0	-0.041	-0.018	20.722	0.007	0.007	0.000	0.000	0.000
30	A	43	ALA	0	-0.004	0.006	22.087	0.011	0.011	0.000	0.000	0.000
31	A	44	PRO	0	0.055	0.036	20.859	-0.007	-0.007	0.000	0.000	0.000
32	A	45	LEU	0	0.009	-0.003	22.572	0.003	0.003	0.000	0.000	0.000
33	A	46	LEU	0	-0.003	-0.027	24.497	-0.008	-0.008	0.000	0.000	0.000
34	A	47	PHE	0	-0.014	-0.013	26.766	0.007	0.007	0.000	0.000	0.000
35	A	48	ILE	0	0.030	0.018	29.480	-0.007	-0.007	0.000	0.000	0.000
36	A	49	LYS	1	0.858	0.929	32.150	0.074	0.074	0.000	0.000	0.000
37	A	50	GLY	0	0.112	0.049	34.465	-0.005	-0.005	0.000	0.000	0.000
38	A	51	SER	0	-0.044	-0.026	37.387	0.000	0.000	0.000	0.000	0.000
39	A	52	LYS	1	0.905	0.957	40.052	0.047	0.047	0.000	0.000	0.000
40	A	53	GLY	0	0.068	0.040	40.252	0.003	0.003	0.000	0.000	0.000
41	A	54	TYR	0	-0.101	-0.067	35.069	-0.005	-0.005	0.000	0.000	0.000
42	A	55	ALA	0	0.058	0.033	34.522	0.005	0.005	0.000	0.000	0.000
43	A	56	MET	0	-0.030	-0.016	29.763	-0.006	-0.006	0.000	0.000	0.000
44	A	57	CYS	0	-0.005	0.034	27.310	0.004	0.004	0.000	0.000	0.000
45	A	58	GLY	0	0.064	0.018	30.599	-0.001	-0.001	0.000	0.000	0.000
46	A	59	TYR	0	-0.044	-0.032	24.412	0.003	0.003	0.000	0.000	0.000
47	A	60	LEU	0	-0.029	0.002	30.974	-0.002	-0.002	0.000	0.000	0.000
48	A	61	ASN	0	0.029	0.014	34.043	0.002	0.002	0.000	0.000	0.000
49	A	62	MET	0	0.044	0.020	37.078	-0.003	-0.003	0.000	0.000	0.000
50	A	63	GLU	-1	-0.880	-0.933	39.991	-0.013	-0.013	0.000	0.000	0.000
51	A	64	THR	0	-0.040	-0.038	38.634	-0.001	-0.001	0.000	0.000	0.000
52	A	65	SER	0	-0.002	-0.007	38.835	-0.001	-0.001	0.000	0.000	0.000
53	A	66	ASN	0	0.014	0.003	41.211	-0.002	-0.002	0.000	0.000	0.000
54	A	67	LYS	1	0.913	0.977	43.689	0.026	0.026	0.000	0.000	0.000
55	A	68	VAL	0	-0.057	-0.037	41.448	0.000	0.000	0.000	0.000	0.000
56	A	69	GLY	0	0.006	0.022	44.808	-0.002	-0.002	0.000	0.000	0.000
57	A	70	ASP	-1	-0.791	-0.866	40.223	-0.043	-0.043	0.000	0.000	0.000
58	A	71	ILE	0	-0.027	0.030	42.545	0.003	0.003	0.000	0.000	0.000
59	A	72	ALA	0	-0.014	-0.027	38.687	-0.003	-0.003	0.000	0.000	0.000
60	A	73	VAL	0	-0.002	0.004	37.247	0.003	0.003	0.000	0.000	0.000
61	A	74	ARG	1	0.825	0.903	34.204	0.005	0.005	0.000	0.000	0.000
62	A	75	VAL	0	0.017	0.015	32.188	0.003	0.003	0.000	0.000	0.000
63	A	76	MET	0	-0.017	-0.035	31.940	0.000	0.000	0.000	0.000	0.000
64	A	77	GLY	0	0.003	0.005	29.188	0.001	0.001	0.000	0.000	0.000
65	A	78	VAL	0	-0.030	0.002	28.179	0.002	0.002	0.000	0.000	0.000
66	A	79	LYS	1	0.947	0.960	22.380	-0.051	-0.051	0.000	0.000	0.000
67	A	80	THR	0	-0.019	-0.023	22.663	-0.008	-0.008	0.000	0.000	0.000
68	A	81	LEU	0	0.079	0.040	25.106	0.004	0.004	0.000	0.000	0.000
69	A	82	ASP	-1	-0.871	-0.943	27.013	-0.049	-0.049	0.000	0.000	0.000
70	A	83	ASP	-1	-0.786	-0.880	26.313	0.002	0.002	0.000	0.000	0.000
71	A	84	MET	0	-0.064	-0.033	28.935	0.001	0.001	0.000	0.000	0.000
72	A	85	LEU	0	-0.014	-0.008	31.373	0.001	0.001	0.000	0.000	0.000
73	A	86	SER	0	-0.002	-0.007	32.575	0.000	0.000	0.000	0.000	0.000
74	A	87	ALA	0	-0.022	0.009	32.962	0.005	0.005	0.000	0.000	0.000
75	A	88	LYS	1	0.865	0.926	34.955	0.005	0.005	0.000	0.000	0.000
76	A	89	VAL	0	-0.024	-0.010	37.566	0.001	0.001	0.000	0.000	0.000
77	A	90	VAL	0	-0.011	-0.007	36.669	0.002	0.002	0.000	0.000	0.000
78	A	91	GLU	-1	-0.842	-0.915	39.283	-0.008	-0.008	0.000	0.000	0.000
79	A	92	ALA	0	0.021	0.006	40.451	-0.003	-0.003	0.000	0.000	0.000
80	A	93	SER	0	0.019	-0.022	42.591	0.002	0.002	0.000	0.000	0.000
81	A	94	GLN	0	0.050	0.004	44.242	0.000	0.000	0.000	0.000	0.000
82	A	95	GLU	-1	-0.795	-0.881	46.266	-0.027	-0.027	0.000	0.000	0.000
83	A	96	ALA	0	-0.015	-0.007	43.628	-0.001	-0.001	0.000	0.000	0.000
84	A	97	GLN	0	-0.036	-0.025	45.704	0.001	0.001	0.000	0.000	0.000
85	A	98	LYS	1	0.769	0.879	48.346	0.027	0.027	0.000	0.000	0.000
86	A	99	VAL	0	-0.035	-0.003	46.594	0.000	0.000	0.000	0.000	0.000
87	A	100	GLY	0	0.000	-0.015	49.068	-0.001	-0.001	0.000	0.000	0.000
88	A	101	ILE	0	-0.066	-0.013	42.632	0.001	0.001	0.000	0.000	0.000
89	A	102	ASN	0	0.004	-0.012	45.651	0.002	0.002	0.000	0.000	0.000
90	A	103	PRO	0	0.015	0.007	42.971	-0.001	-0.001	0.000	0.000	0.000
91	A	104	GLY	0	0.002	0.004	42.242	0.001	0.001	0.000	0.000	0.000
92	A	105	ASP	-1	-0.829	-0.909	42.763	-0.018	-0.018	0.000	0.000	0.000
93	A	106	VAL	0	-0.038	-0.015	37.969	0.001	0.001	0.000	0.000	0.000
94	A	107	LEU	0	0.072	0.035	34.304	-0.003	-0.003	0.000	0.000	0.000
95	A	108	ARG	1	0.935	0.962	36.275	0.041	0.041	0.000	0.000	0.000
96	A	109	ASN	0	-0.060	-0.042	38.328	-0.004	-0.004	0.000	0.000	0.000
97	A	110	VAL	0	0.026	0.022	40.985	0.000	0.000	0.000	0.000	0.000
98	A	111	ILE	0	0.021	0.023	36.152	-0.001	-0.001	0.000	0.000	0.000
99	A	112	ASP	-1	-0.898	-0.934	39.797	-0.041	-0.041	0.000	0.000	0.000
100	A	113	LYS	1	0.865	0.927	42.216	0.027	0.027	0.000	0.000	0.000
101	A	114	LEU	0	-0.024	0.002	37.970	0.000	0.000	0.000	0.000	0.000
102	A	115	GLY	0	-0.039	-0.021	40.050	-0.001	-0.001	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:14:ASN)