FMO DATABASE

FMODB ID: VQYN1

Calculation Name: 2QWW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QWW

Chain ID: A

ChEMBL ID:

UniProt ID:

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:

Apendix: None

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	148
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1181480.699902
FMO2-HF: Nuclear repulsion	1124339.275903
FMO2-HF: Total energy	-57141.424
FMO2-MP2: Total energy	-57307.45364

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:ASN)

Summations of interaction energy for fragment #1(A:5: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.
5.695	12.807	4.368	-4.389	-7.09	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.006

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	7	ASP	-1	-0.816	-0.924	3.061	-4.638	-1.635	0.117	-1.626	-1.493	0.003
4	A	8	THR	0	-0.030	-0.021	5.592	1.059	1.059	0.000	0.000	0.000	0.000
5	A	9	GLU	-1	-0.952	-0.968	2.321	4.806	6.442	1.822	-1.141	-2.317	0.011
6	A	10	ASN	0	0.054	0.019	2.383	5.607	7.746	2.430	-1.599	-2.971	-0.013
7	A	11	ILE	0	-0.035	-0.012	4.254	-0.178	-0.094	0.000	-0.019	-0.065	0.000
8	A	12	SER	0	-0.016	-0.020	6.997	-0.339	-0.339	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.869	-0.920	4.666	5.547	5.797	-0.001	-0.004	-0.244	0.000
10	A	14	LEU	0	-0.019	0.008	6.788	-1.117	-1.117	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.024	-0.023	9.377	-0.469	-0.469	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.946	0.983	9.952	-2.160	-2.160	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.013	-0.009	9.573	-0.392	-0.392	0.000	0.000	0.000	0.000
14	A	18	TYR	0	-0.022	-0.046	12.252	-0.288	-0.288	0.000	0.000	0.000	0.000
15	A	19	TRP	0	0.003	0.005	14.756	-0.149	-0.149	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.025	-0.021	14.914	-0.175	-0.175	0.000	0.000	0.000	0.000
17	A	21	ILE	0	0.038	0.017	15.525	-0.129	-0.129	0.000	0.000	0.000	0.000
18	A	22	GLN	0	0.004	0.017	18.305	-0.131	-0.131	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.924	0.973	17.478	-1.049	-1.049	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.028	-0.018	19.095	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	25	SER	0	-0.013	-0.031	22.059	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.018	-0.006	24.262	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.059	0.042	25.779	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	28	TYR	0	0.045	0.006	24.763	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.033	-0.008	28.554	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.866	-0.932	30.310	0.357	0.357	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.064	-0.034	30.601	0.000	0.000	0.000	0.000	0.000	0.000
28	A	32	ASN	0	-0.034	-0.014	32.923	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.008	0.041	34.471	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.031	0.016	36.317	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.102	-0.079	37.547	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.078	-0.055	37.505	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	37	GLY	0	-0.023	0.001	40.819	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.057	-0.017	39.949	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	39	THR	0	0.046	0.021	38.196	0.014	0.014	0.000	0.000	0.000	0.000
36	A	40	ILE	0	0.097	0.032	32.244	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	41	GLN	0	0.017	0.002	35.504	0.010	0.010	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.020	0.007	37.467	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.034	0.021	35.975	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.009	0.008	35.101	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	45	MET	0	-0.020	0.000	36.567	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.004	-0.004	40.084	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	47	ASN	0	0.056	0.016	35.324	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.039	-0.006	37.512	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.002	-0.013	39.308	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	50	TYR	0	-0.030	-0.012	39.268	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.044	-0.011	38.504	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.053	-0.031	40.621	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.029	0.024	43.266	0.000	0.000	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.010	-0.020	46.617	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.025	0.001	42.507	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.029	0.006	46.626	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.033	0.005	46.312	0.008	0.008	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.025	-0.003	46.039	0.007	0.007	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.839	-0.914	43.697	0.122	0.122	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.044	-0.012	41.320	0.010	0.010	0.000	0.000	0.000	0.000
57	A	61	THR	0	-0.022	-0.016	41.045	0.012	0.012	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.882	0.929	40.379	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	63	ARG	1	0.892	0.960	36.834	-0.158	-0.158	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.048	-0.029	36.297	0.015	0.015	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.036	0.003	33.573	0.012	0.012	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.052	-0.010	37.321	0.009	0.009	0.000	0.000	0.000	0.000
63	A	67	THR	0	0.023	0.005	39.980	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.049	0.013	43.317	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.056	0.015	46.504	0.000	0.000	0.000	0.000	0.000	0.000
66	A	70	SER	0	0.055	0.019	43.059	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	71	ALA	0	-0.014	0.002	43.949	0.002	0.002	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.055	0.027	45.040	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.007	0.015	47.272	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	74	ASN	0	-0.035	-0.038	41.832	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.012	0.001	45.917	0.001	0.001	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.850	-0.924	47.808	0.114	0.114	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.039	0.029	48.288	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.030	-0.029	43.546	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.038	-0.015	47.820	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.048	-0.023	51.389	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.039	-0.017	46.810	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	82	GLY	0	0.000	0.017	50.283	0.001	0.001	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.021	0.022	44.885	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.022	0.015	46.548	0.002	0.002	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.056	-0.033	49.191	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.870	0.917	51.884	-0.096	-0.096	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.029	-0.018	51.267	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.015	-0.009	55.111	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.928	0.981	57.866	-0.085	-0.085	0.000	0.000	0.000	0.000
86	A	90	THR	0	0.060	0.033	59.872	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.071	0.036	60.535	0.002	0.002	0.000	0.000	0.000	0.000
88	A	92	PRO	0	-0.029	-0.023	57.462	0.001	0.001	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.014	-0.031	53.896	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	94	DAS	-1	-0.858	-0.919	52.309	0.118	0.118	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.019	0.015	52.754	0.002	0.002	0.000	0.000	0.000	0.000
92	A	96	MET	0	0.039	0.003	48.961	0.006	0.006	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.882	-0.939	50.495	0.094	0.094	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.058	-0.010	51.619	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.038	0.014	50.277	0.005	0.005	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.014	-0.006	47.055	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	101	LYS	1	1.001	1.011	47.777	-0.102	-0.102	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.009	0.016	42.789	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.064	-0.066	47.451	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.934	0.936	47.555	-0.122	-0.122	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.973	0.986	46.964	-0.136	-0.136	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.077	0.030	45.268	0.008	0.008	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.954	-0.978	43.490	0.135	0.135	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.889	-0.932	42.432	0.147	0.147	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.006	-0.012	41.506	0.007	0.007	0.000	0.000	0.000	0.000
106	A	110	SER	0	0.013	0.017	38.747	0.012	0.012	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.957	0.962	37.677	-0.133	-0.133	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.942	0.977	37.056	-0.188	-0.188	0.000	0.000	0.000	0.000
109	A	113	SER	0	0.013	0.013	34.463	0.014	0.014	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.074	-0.033	32.958	0.019	0.019	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.001	0.017	31.960	0.019	0.019	0.000	0.000	0.000	0.000
112	A	116	ASN	0	0.013	-0.013	29.878	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.064	0.018	31.322	0.017	0.017	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.006	-0.004	31.316	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	MET	0	0.001	0.017	22.962	0.016	0.016	0.000	0.000	0.000	0.000
116	A	120	TYR	0	-0.003	-0.001	27.287	0.021	0.021	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.831	0.913	28.898	-0.266	-0.266	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.031	0.004	25.765	0.001	0.001	0.000	0.000	0.000	0.000
119	A	123	MET	0	0.022	0.017	21.198	0.034	0.034	0.000	0.000	0.000	0.000
120	A	124	MET	0	0.049	0.038	25.170	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.978	0.986	26.501	-0.353	-0.353	0.000	0.000	0.000	0.000
122	A	126	VAL	0	-0.018	-0.003	20.433	0.011	0.011	0.000	0.000	0.000	0.000
123	A	127	PHE	0	0.011	-0.022	22.496	0.007	0.007	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.955	-0.962	24.414	0.270	0.270	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.127	-0.057	21.846	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.035	0.000	18.370	0.055	0.055	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.021	-0.023	20.951	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.872	-0.948	22.976	0.213	0.213	0.000	0.000	0.000	0.000
129	A	133	ASN	0	-0.014	-0.025	21.567	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.850	-0.911	17.668	0.470	0.470	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.002	0.009	19.293	0.062	0.062	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.910	-0.951	21.782	0.195	0.195	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.863	-0.943	17.179	0.098	0.098	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.010	0.011	16.269	0.042	0.042	0.000	0.000	0.000	0.000
135	A	139	ILE	0	0.005	-0.002	18.107	0.037	0.037	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.857	0.935	17.398	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.017	-0.023	13.524	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	142	ASN	0	0.059	0.044	16.110	0.076	0.076	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.911	0.977	17.831	-0.246	-0.246	0.000	0.000	0.000	0.000
140	A	144	LYS	1	0.947	0.969	16.778	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	145	VAL	0	0.058	0.042	14.408	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.829	-0.918	17.290	0.261	0.261	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.151	-0.100	20.675	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.018	-0.030	16.869	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	149	LEU	0	0.021	0.020	17.041	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	150	LYS	1	0.851	0.929	20.290	-0.240	-0.240	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.887	0.968	22.612	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	152	SER	0	0.020	0.026	20.939	-0.002	-0.002	0.000	0.000	0.000	0.000

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