FMO DATABASE

FMODB ID: YV432

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

Total energy (hartree)

FMO2-HF: Electronic energy	-721853.046218
FMO2-HF: Nuclear repulsion	681819.919789
FMO2-HF: Total energy	-40033.126429
FMO2-MP2: Total energy	-40146.016887

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.
0.064	1.851	-0.027	-0.922	-0.838	0.001

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 : -0.005 / q_NPA : -0.019

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	16	PHE	0	0.024	0.010	3.801	0.175	1.962	-0.027	-0.922	-0.838	0.001
4	A	17	GLN	0	-0.018	-0.012	6.511	-0.012	-0.012	0.000	0.000	0.000	0.000
5	A	18	GLY	0	-0.008	0.000	9.494	0.064	0.064	0.000	0.000	0.000	0.000
6	A	19	HIS	0	0.000	-0.006	12.527	0.054	0.054	0.000	0.000	0.000	0.000
7	A	20	MET	0	-0.092	-0.007	14.371	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	21	MET	0	-0.005	-0.027	15.992	0.037	0.037	0.000	0.000	0.000	0.000
9	A	22	GLN	0	-0.015	-0.015	18.350	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	23	ILE	0	-0.014	-0.017	20.789	0.023	0.023	0.000	0.000	0.000	0.000
11	A	24	ASP	-1	-0.874	-0.919	23.410	-0.252	-0.252	0.000	0.000	0.000	0.000
12	A	25	SER	0	-0.048	-0.023	25.940	0.014	0.014	0.000	0.000	0.000	0.000
13	A	26	ILE	0	0.001	0.000	28.903	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.908	-0.964	31.248	-0.107	-0.107	0.000	0.000	0.000	0.000
15	A	28	ILE	0	-0.028	-0.020	33.802	0.001	0.001	0.000	0.000	0.000	0.000
16	A	29	GLY	0	-0.012	-0.008	37.009	0.003	0.003	0.000	0.000	0.000	0.000
17	A	30	GLY	0	0.008	0.003	39.436	0.004	0.004	0.000	0.000	0.000	0.000
18	A	31	LYS	1	0.890	0.962	39.417	0.083	0.083	0.000	0.000	0.000	0.000
19	A	32	VAL	0	0.043	0.021	33.963	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	33	TYR	0	-0.070	-0.043	33.521	0.006	0.006	0.000	0.000	0.000	0.000
21	A	34	GLN	0	-0.001	0.002	29.858	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	35	PHE	0	0.004	-0.001	24.111	0.012	0.012	0.000	0.000	0.000	0.000
23	A	36	PHE	0	0.019	0.007	23.856	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	37	LYS	1	0.927	0.956	20.020	0.221	0.221	0.000	0.000	0.000	0.000
25	A	38	SER	0	-0.024	-0.021	20.386	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.824	-0.887	16.022	-0.247	-0.247	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.015	-0.016	19.486	0.000	0.000	0.000	0.000	0.000	0.000
28	A	41	GLY	0	0.036	0.016	21.805	0.001	0.001	0.000	0.000	0.000	0.000
29	A	42	ASN	0	-0.049	-0.023	20.733	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	43	ALA	0	-0.007	0.004	22.097	0.005	0.005	0.000	0.000	0.000	0.000
31	A	44	PRO	0	0.013	0.010	20.873	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	45	LEU	0	0.011	0.006	22.585	0.015	0.015	0.000	0.000	0.000	0.000
33	A	46	LEU	0	0.011	-0.032	24.511	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	47	PHE	0	-0.026	-0.020	26.780	0.012	0.012	0.000	0.000	0.000	0.000
35	A	48	ILE	0	0.036	0.024	29.495	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	49	LYS	1	0.896	0.959	32.105	0.120	0.120	0.000	0.000	0.000	0.000
37	A	50	GLY	0	0.081	0.031	34.412	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	51	SER	0	-0.177	-0.126	37.335	0.002	0.002	0.000	0.000	0.000	0.000
39	A	52	LYS	1	0.987	0.974	39.994	0.076	0.076	0.000	0.000	0.000	0.000
40	A	53	GLY	0	0.085	0.052	40.192	0.004	0.004	0.000	0.000	0.000	0.000
41	A	54	TYR	0	-0.098	-0.064	35.077	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	55	ALA	0	0.071	0.034	34.487	0.006	0.006	0.000	0.000	0.000	0.000
43	A	56	MET	0	-0.038	-0.018	29.790	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	57	CYS	0	-0.001	0.041	27.386	0.007	0.007	0.000	0.000	0.000	0.000
45	A	58	GLY	0	0.059	0.010	30.628	0.004	0.004	0.000	0.000	0.000	0.000
46	A	59	TYR	0	0.001	-0.013	25.350	0.003	0.003	0.000	0.000	0.000	0.000
47	A	60	LEU	0	-0.026	0.001	30.987	0.001	0.001	0.000	0.000	0.000	0.000
48	A	61	ASN	0	0.049	0.022	34.056	0.006	0.006	0.000	0.000	0.000	0.000
49	A	62	MET	0	0.044	0.015	37.091	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	63	GLU	-1	-0.914	-0.956	40.014	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	64	THR	0	-0.063	-0.035	38.673	0.001	0.001	0.000	0.000	0.000	0.000
52	A	65	SER	0	0.015	-0.003	38.907	0.000	0.000	0.000	0.000	0.000	0.000
53	A	66	ASN	0	0.039	0.014	41.225	0.000	0.000	0.000	0.000	0.000	0.000
54	A	67	LYS	1	0.909	0.976	43.604	0.062	0.062	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.072	-0.047	41.453	0.002	0.002	0.000	0.000	0.000	0.000
56	A	69	GLY	0	0.014	0.027	44.822	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	70	ASP	-1	-0.782	-0.862	40.264	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	71	ILE	0	-0.017	0.031	42.347	0.003	0.003	0.000	0.000	0.000	0.000
59	A	72	ALA	0	-0.026	-0.034	38.664	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	73	VAL	0	0.002	0.015	37.170	0.004	0.004	0.000	0.000	0.000	0.000
61	A	74	ARG	1	0.846	0.934	34.351	0.069	0.069	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.017	0.018	32.155	0.004	0.004	0.000	0.000	0.000	0.000
63	A	76	MET	0	-0.020	-0.038	32.018	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	77	GLY	0	0.001	0.003	29.199	0.001	0.001	0.000	0.000	0.000	0.000
65	A	78	VAL	0	-0.001	0.017	28.052	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	79	LYS	1	0.955	0.965	22.280	0.107	0.107	0.000	0.000	0.000	0.000
67	A	80	THR	0	-0.009	-0.005	22.761	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	81	LEU	0	0.093	0.044	25.118	0.011	0.011	0.000	0.000	0.000	0.000
69	A	82	ASP	-1	-0.867	-0.936	27.427	-0.137	-0.137	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.860	-0.937	26.419	-0.115	-0.115	0.000	0.000	0.000	0.000
71	A	84	MET	0	-0.070	-0.034	28.951	0.006	0.006	0.000	0.000	0.000	0.000
72	A	85	LEU	0	-0.011	-0.008	31.386	0.009	0.009	0.000	0.000	0.000	0.000
73	A	86	SER	0	0.012	0.004	32.984	0.008	0.008	0.000	0.000	0.000	0.000
74	A	87	ALA	0	-0.028	0.006	32.983	0.006	0.006	0.000	0.000	0.000	0.000
75	A	88	LYS	1	0.919	0.952	34.966	0.064	0.064	0.000	0.000	0.000	0.000
76	A	89	VAL	0	-0.018	-0.003	37.577	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	90	VAL	0	-0.019	-0.011	36.758	0.004	0.004	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-0.854	-0.932	39.467	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	92	ALA	0	0.024	0.008	40.464	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	93	SER	0	0.020	-0.019	42.635	0.003	0.003	0.000	0.000	0.000	0.000
81	A	94	GLN	0	0.032	-0.006	44.255	0.000	0.000	0.000	0.000	0.000	0.000
82	A	95	GLU	-1	-0.867	-0.942	46.176	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.018	-0.009	43.647	0.000	0.000	0.000	0.000	0.000	0.000
84	A	97	GLN	0	-0.030	-0.017	45.717	0.002	0.002	0.000	0.000	0.000	0.000
85	A	98	LYS	1	0.847	0.944	48.359	0.054	0.054	0.000	0.000	0.000	0.000
86	A	99	VAL	0	-0.036	0.000	46.506	0.001	0.001	0.000	0.000	0.000	0.000
87	A	100	GLY	0	-0.010	-0.019	49.081	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.047	-0.004	42.630	0.000	0.000	0.000	0.000	0.000	0.000
89	A	102	ASN	0	0.005	-0.011	45.690	0.003	0.003	0.000	0.000	0.000	0.000
90	A	103	PRO	0	0.002	0.002	42.977	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	104	GLY	0	-0.012	-0.005	42.254	0.003	0.003	0.000	0.000	0.000	0.000
92	A	105	ASP	-1	-0.854	-0.921	42.774	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.048	-0.021	37.990	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	107	LEU	0	0.069	0.034	34.251	0.000	0.000	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.933	0.963	35.806	0.095	0.095	0.000	0.000	0.000	0.000
96	A	109	ASN	0	-0.048	-0.037	38.318	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.028	0.022	41.034	0.003	0.003	0.000	0.000	0.000	0.000
98	A	111	ILE	0	0.016	0.014	36.265	0.000	0.000	0.000	0.000	0.000	0.000
99	A	112	ASP	-1	-0.906	-0.947	39.766	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	113	LYS	1	0.867	0.922	42.184	0.062	0.062	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.034	-0.002	37.756	0.001	0.001	0.000	0.000	0.000	0.000
102	A	115	GLY	0	-0.027	0.029	40.015	-0.001	-0.001	0.000	0.000	0.000	0.000

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