FMO DATABASE

FMODB ID: 1N9YZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1181375.414764
FMO2-HF: Nuclear repulsion	1124233.497057
FMO2-HF: Total energy	-57141.917707
FMO2-MP2: Total energy	-57307.885741

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.
0.967	6.807	4.319	-3.927	-6.232	-0.005

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 : 0.008 / 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	-0.795	-0.913	3.095	-5.246	-2.351	0.093	-1.536	-1.452	0.003
4	A	8	THR	0	-0.039	-0.030	5.589	0.832	0.832	0.000	0.000	0.000	0.000
5	A	9	GLU	-1	-0.925	-0.952	2.344	4.842	6.245	1.505	-0.923	-1.984	0.008
6	A	10	ASN	0	0.010	0.000	2.528	1.223	2.529	2.722	-1.451	-2.577	-0.016
7	A	11	ILE	0	-0.030	-0.013	4.235	0.159	0.230	0.000	-0.015	-0.057	0.000
8	A	12	SER	0	-0.018	-0.018	7.000	-0.236	-0.236	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.873	-0.928	4.891	3.922	4.087	-0.001	-0.002	-0.162	0.000
10	A	14	LEU	0	-0.022	0.007	6.985	-0.792	-0.792	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.015	-0.018	9.726	-0.274	-0.274	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.921	0.966	10.143	-1.713	-1.713	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.021	0.002	9.864	-0.290	-0.290	0.000	0.000	0.000	0.000
14	A	18	TYR	0	-0.022	-0.040	12.534	-0.204	-0.204	0.000	0.000	0.000	0.000
15	A	19	TRP	0	0.012	0.011	14.985	-0.078	-0.078	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.019	-0.008	15.056	-0.159	-0.159	0.000	0.000	0.000	0.000
17	A	21	ILE	0	0.066	0.027	15.700	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	22	GLN	0	0.005	0.024	18.608	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.913	0.953	18.021	-0.827	-0.827	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.042	-0.022	19.184	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	25	SER	0	-0.008	-0.030	22.363	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.029	-0.012	24.514	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.060	0.042	26.007	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	28	TYR	0	0.039	0.004	24.945	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.034	-0.011	28.827	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.870	-0.935	30.461	0.276	0.276	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.050	-0.028	30.871	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	32	ASN	0	-0.042	-0.020	33.210	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.009	0.013	34.750	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.038	0.019	36.569	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.078	-0.043	37.925	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.086	-0.056	37.603	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	37	GLY	0	-0.023	0.000	41.123	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.073	-0.023	40.417	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	39	THR	0	0.042	0.003	38.395	0.010	0.010	0.000	0.000	0.000	0.000
36	A	40	ILE	0	0.075	0.024	32.395	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	41	GLN	0	0.042	0.013	35.728	0.002	0.002	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.042	0.032	37.670	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.032	0.017	36.649	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.008	0.010	35.290	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	45	MET	0	-0.018	-0.001	36.827	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.009	-0.005	40.439	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	47	ASN	0	0.064	0.021	35.423	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.029	0.000	37.621	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	49	ILE	0	0.009	-0.006	39.606	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	50	TYR	0	-0.039	-0.015	39.497	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.048	-0.016	38.755	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.042	-0.021	40.846	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.028	0.023	43.388	0.002	0.002	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.001	-0.015	46.828	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.039	-0.005	42.572	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.027	-0.012	46.730	0.001	0.001	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.039	0.006	46.449	0.006	0.006	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.032	0.003	46.234	0.006	0.006	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.845	-0.902	43.731	0.080	0.080	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.039	-0.009	41.685	0.006	0.006	0.000	0.000	0.000	0.000
57	A	61	THR	0	-0.033	-0.019	41.252	0.009	0.009	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.888	0.933	40.542	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	63	ARG	1	0.876	0.942	36.909	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.039	-0.025	36.439	0.010	0.010	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.040	0.001	33.707	0.011	0.011	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.041	-0.007	37.437	0.010	0.010	0.000	0.000	0.000	0.000
63	A	67	THR	0	0.011	-0.005	40.104	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.064	0.025	43.416	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.051	0.013	46.627	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	70	SER	0	0.032	0.012	42.530	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.015	0.011	44.074	0.000	0.000	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.045	0.025	45.207	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.016	0.014	47.439	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	74	ASN	0	-0.036	-0.037	41.993	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.010	-0.002	46.108	0.000	0.000	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.815	-0.897	48.028	0.083	0.083	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.025	0.028	48.499	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.026	-0.028	43.704	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.037	-0.015	48.074	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.051	-0.028	51.652	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.036	-0.017	47.001	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	82	GLY	0	-0.001	0.018	50.579	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.026	0.013	45.073	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.007	0.002	46.654	0.000	0.000	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.043	-0.022	49.494	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.863	0.906	52.185	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.026	-0.012	51.636	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.008	-0.008	55.412	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.916	0.971	58.129	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	90	THR	0	0.070	0.044	60.139	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.071	0.035	60.756	0.002	0.002	0.000	0.000	0.000	0.000
88	A	92	PRO	0	-0.035	-0.014	57.327	0.000	0.000	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.036	-0.056	54.173	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	94	DAS	-1	-0.862	-0.920	52.494	0.089	0.089	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.017	0.013	52.680	0.002	0.002	0.000	0.000	0.000	0.000
92	A	96	MET	0	0.043	0.010	49.074	0.004	0.004	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.887	-0.943	50.607	0.065	0.065	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.052	-0.006	52.129	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.034	0.011	50.473	0.003	0.003	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.012	-0.003	47.488	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.960	0.981	48.089	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	102	LEU	0	0.007	0.028	43.070	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.053	-0.053	47.787	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.925	0.929	47.864	-0.076	-0.076	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.986	0.992	47.278	-0.096	-0.096	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.072	0.029	45.601	0.006	0.006	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.901	-0.945	43.841	0.082	0.082	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.874	-0.923	42.816	0.092	0.092	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.011	-0.005	41.867	0.004	0.004	0.000	0.000	0.000	0.000
106	A	110	SER	0	0.005	0.009	39.097	0.008	0.008	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.879	0.924	38.046	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.941	0.979	37.457	-0.135	-0.135	0.000	0.000	0.000	0.000
109	A	113	SER	0	-0.002	0.006	34.757	0.012	0.012	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.058	-0.028	33.328	0.013	0.013	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.022	0.007	32.361	0.011	0.011	0.000	0.000	0.000	0.000
112	A	116	ASN	0	0.013	-0.011	30.227	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.067	0.020	31.714	0.011	0.011	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.001	-0.002	31.645	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	MET	0	-0.004	0.015	23.347	0.016	0.016	0.000	0.000	0.000	0.000
116	A	120	TYR	0	0.002	0.001	27.693	0.007	0.007	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.846	0.916	29.327	-0.179	-0.179	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.021	0.006	26.145	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	MET	0	0.022	0.017	21.714	0.024	0.024	0.000	0.000	0.000	0.000
120	A	124	MET	0	0.040	0.034	25.568	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.989	0.994	27.038	-0.251	-0.251	0.000	0.000	0.000	0.000
122	A	126	VAL	0	-0.030	-0.005	20.879	0.009	0.009	0.000	0.000	0.000	0.000
123	A	127	PHE	0	0.003	-0.025	23.026	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.929	-0.956	24.889	0.180	0.180	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.125	-0.060	22.036	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.040	-0.004	18.654	0.033	0.033	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.022	-0.045	21.126	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.887	-0.955	23.223	0.077	0.077	0.000	0.000	0.000	0.000
129	A	133	ASN	0	-0.023	-0.025	21.482	0.006	0.006	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.822	-0.877	17.735	0.190	0.190	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.016	0.002	19.396	0.027	0.027	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.903	-0.953	21.883	0.023	0.023	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.787	-0.855	17.095	-0.180	-0.180	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.004	0.010	16.546	0.005	0.005	0.000	0.000	0.000	0.000
135	A	139	ILE	0	0.012	0.008	18.212	0.021	0.021	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.785	0.857	17.702	0.184	0.184	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.007	-0.013	13.592	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	142	ASN	0	0.017	0.009	16.549	0.043	0.043	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.871	0.931	17.907	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	144	LYS	1	0.953	0.972	16.797	0.228	0.228	0.000	0.000	0.000	0.000
141	A	145	VAL	0	0.053	0.032	14.420	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.778	-0.850	17.425	0.081	0.081	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.112	-0.074	20.690	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.029	-0.032	17.012	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	149	LEU	0	0.019	0.017	16.897	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	150	LYS	1	0.826	0.897	20.253	-0.079	-0.079	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.892	0.969	22.727	0.134	0.134	0.000	0.000	0.000	0.000
148	A	152	SER	0	0.020	0.027	20.950	0.003	0.003	0.000	0.000	0.000	0.000

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