FMO DATABASE

FMODB ID: 1NMRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-722709.389076
FMO2-HF: Nuclear repulsion	682675.624803
FMO2-HF: Total energy	-40033.764273
FMO2-MP2: Total energy	-40146.625416

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.
0.448	2.017	-0.013	-0.811	-0.745	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 : 0.004 / q_NPA : -0.017

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	16	PHE	0	0.027	0.010	3.812	0.723	2.292	-0.013	-0.811	-0.745	0.001
4	A	17	GLN	0	-0.034	-0.014	6.590	-0.181	-0.181	0.000	0.000	0.000	0.000
5	A	18	GLY	0	0.003	0.000	9.675	0.046	0.046	0.000	0.000	0.000	0.000
6	A	19	HIS	0	-0.015	-0.001	12.543	0.017	0.017	0.000	0.000	0.000	0.000
7	A	20	MET	0	-0.063	-0.009	14.323	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	21	MET	0	-0.008	-0.030	16.164	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	22	GLN	0	-0.039	-0.026	18.494	0.018	0.018	0.000	0.000	0.000	0.000
10	A	23	ILE	0	0.002	-0.010	21.198	0.011	0.011	0.000	0.000	0.000	0.000
11	A	24	ASP	-1	-0.826	-0.896	23.194	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	25	SER	0	-0.018	-0.028	25.900	0.009	0.009	0.000	0.000	0.000	0.000
13	A	26	ILE	0	-0.019	-0.002	28.941	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.892	-0.954	31.361	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	28	ILE	0	-0.036	-0.017	34.053	0.004	0.004	0.000	0.000	0.000	0.000
16	A	29	GLY	0	0.003	0.004	37.388	0.002	0.002	0.000	0.000	0.000	0.000
17	A	30	GLY	0	0.013	0.009	40.138	0.002	0.002	0.000	0.000	0.000	0.000
18	A	31	LYS	1	0.852	0.932	39.426	0.028	0.028	0.000	0.000	0.000	0.000
19	A	32	VAL	0	0.040	0.018	33.983	0.001	0.001	0.000	0.000	0.000	0.000
20	A	33	TYR	0	-0.075	-0.064	33.697	0.003	0.003	0.000	0.000	0.000	0.000
21	A	34	GLN	0	0.000	0.009	29.589	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	35	PHE	0	-0.012	-0.003	24.172	0.012	0.012	0.000	0.000	0.000	0.000
23	A	36	PHE	0	0.009	0.004	24.622	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	37	LYS	1	0.892	0.938	19.969	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	38	SER	0	-0.007	-0.010	20.772	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.817	-0.896	16.260	0.139	0.139	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.047	-0.028	19.829	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	41	GLY	0	0.057	0.026	21.792	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	42	ASN	0	-0.034	-0.019	21.117	0.014	0.014	0.000	0.000	0.000	0.000
30	A	43	ALA	0	0.008	0.018	22.505	0.014	0.014	0.000	0.000	0.000	0.000
31	A	44	PRO	0	0.055	0.046	20.929	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	45	LEU	0	0.009	-0.001	22.664	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.013	-0.031	24.667	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	47	PHE	0	-0.014	-0.018	26.923	0.004	0.004	0.000	0.000	0.000	0.000
35	A	48	ILE	0	0.028	0.020	29.609	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	49	LYS	1	0.886	0.942	32.280	0.046	0.046	0.000	0.000	0.000	0.000
37	A	50	GLY	0	0.088	0.038	34.429	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	51	SER	0	-0.015	-0.007	37.289	0.001	0.001	0.000	0.000	0.000	0.000
39	A	52	LYS	1	0.866	0.942	40.214	0.026	0.026	0.000	0.000	0.000	0.000
40	A	53	GLY	0	0.057	0.029	40.221	0.002	0.002	0.000	0.000	0.000	0.000
41	A	54	TYR	0	-0.101	-0.073	35.294	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	55	ALA	0	0.049	0.024	34.933	0.004	0.004	0.000	0.000	0.000	0.000
43	A	56	MET	0	-0.027	-0.010	30.137	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	57	CYS	0	-0.010	0.030	27.378	0.002	0.002	0.000	0.000	0.000	0.000
45	A	58	GLY	0	0.049	0.015	30.800	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	59	TYR	0	-0.026	-0.029	24.758	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	60	LEU	0	-0.029	0.000	31.356	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	61	ASN	0	0.022	0.002	34.449	0.000	0.000	0.000	0.000	0.000	0.000
49	A	62	MET	0	0.048	0.026	37.421	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	63	GLU	-1	-0.878	-0.918	40.229	0.011	0.011	0.000	0.000	0.000	0.000
51	A	64	THR	0	-0.030	-0.038	39.196	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	65	SER	0	0.006	-0.005	39.136	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	66	ASN	0	-0.019	-0.016	41.584	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	67	LYS	1	0.905	0.966	43.638	0.005	0.005	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.035	-0.015	41.853	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	69	GLY	0	0.007	0.021	45.214	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	70	ASP	-1	-0.790	-0.871	40.497	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	71	ILE	0	-0.016	0.020	42.991	0.004	0.004	0.000	0.000	0.000	0.000
59	A	72	ALA	0	0.000	-0.001	39.370	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	73	VAL	0	-0.008	-0.007	37.455	0.003	0.003	0.000	0.000	0.000	0.000
61	A	74	ARG	1	0.825	0.904	34.514	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.012	0.010	32.272	0.002	0.002	0.000	0.000	0.000	0.000
63	A	76	MET	0	0.003	-0.020	31.793	0.002	0.002	0.000	0.000	0.000	0.000
64	A	77	GLY	0	0.000	0.002	29.355	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	78	VAL	0	-0.032	-0.012	27.988	0.011	0.011	0.000	0.000	0.000	0.000
66	A	79	LYS	1	0.934	0.965	22.809	-0.142	-0.142	0.000	0.000	0.000	0.000
67	A	80	THR	0	-0.020	-0.027	22.979	0.000	0.000	0.000	0.000	0.000	0.000
68	A	81	LEU	0	0.079	0.038	25.308	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	82	ASP	-1	-0.859	-0.933	27.151	0.015	0.015	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.799	-0.871	26.513	0.079	0.079	0.000	0.000	0.000	0.000
71	A	84	MET	0	-0.064	-0.025	29.018	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	85	LEU	0	-0.013	-0.009	31.542	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	86	SER	0	-0.007	-0.020	32.591	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	87	ALA	0	-0.031	-0.001	33.196	0.002	0.002	0.000	0.000	0.000	0.000
75	A	88	LYS	1	0.845	0.915	35.136	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	89	VAL	0	-0.008	-0.002	37.614	0.003	0.003	0.000	0.000	0.000	0.000
77	A	90	VAL	0	-0.010	-0.002	36.730	0.001	0.001	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-0.848	-0.921	39.432	0.024	0.024	0.000	0.000	0.000	0.000
79	A	92	ALA	0	0.020	0.005	40.657	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	93	SER	0	0.009	-0.023	43.137	0.001	0.001	0.000	0.000	0.000	0.000
81	A	94	GLN	0	0.036	0.002	44.737	0.000	0.000	0.000	0.000	0.000	0.000
82	A	95	GLU	-1	-0.796	-0.873	46.534	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.006	-0.006	43.822	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	97	GLN	0	-0.044	-0.030	45.886	0.000	0.000	0.000	0.000	0.000	0.000
85	A	98	LYS	1	0.786	0.877	48.689	0.009	0.009	0.000	0.000	0.000	0.000
86	A	99	VAL	0	-0.028	0.009	46.575	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	100	GLY	0	-0.005	0.001	49.159	0.000	0.000	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.054	-0.028	42.806	0.000	0.000	0.000	0.000	0.000	0.000
89	A	102	ASN	0	-0.004	-0.018	45.615	0.000	0.000	0.000	0.000	0.000	0.000
90	A	103	PRO	0	0.004	-0.002	43.233	0.001	0.001	0.000	0.000	0.000	0.000
91	A	104	GLY	0	0.016	0.018	42.629	0.000	0.000	0.000	0.000	0.000	0.000
92	A	105	ASP	-1	-0.809	-0.899	43.249	0.010	0.010	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.028	-0.013	38.363	0.003	0.003	0.000	0.000	0.000	0.000
94	A	107	LEU	0	0.063	0.041	34.651	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.934	0.950	36.377	0.004	0.004	0.000	0.000	0.000	0.000
96	A	109	ASN	0	-0.061	-0.035	38.552	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.020	0.016	41.098	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	111	ILE	0	0.022	0.018	36.146	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	112	ASP	-1	-0.890	-0.932	39.753	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	113	LYS	1	0.851	0.923	42.214	0.002	0.002	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.016	0.012	38.142	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	115	GLY	0	-0.028	-0.020	40.198	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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