FMO DATABASE

FMODB ID: X6G7Z

Calculation Name: 1QW2-A-Xray31

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: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	150
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-825753.72939
FMO2-HF: Nuclear repulsion	782071.558882
FMO2-HF: Total energy	-43682.170508
FMO2-MP2: Total energy	-43804.338622

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.
-0.028	1.764	-0.027	-0.924	-0.841	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 : -0.006 / 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

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	0.023	0.010	3.801	0.154	1.946	-0.027	-0.924	-0.841	0.001
4	A	17	GLN	0	-0.005	0.001	6.507	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	18	GLY	0	-0.001	0.005	9.490	0.063	0.063	0.000	0.000	0.000	0.000
6	A	19	HIS	0	0.004	-0.004	12.522	0.055	0.055	0.000	0.000	0.000	0.000
7	A	20	MET	0	-0.093	-0.010	14.365	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	21	MET	0	-0.005	-0.026	15.987	0.037	0.037	0.000	0.000	0.000	0.000
9	A	22	GLN	0	-0.025	-0.020	18.342	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	23	ILE	0	0.007	-0.004	20.789	0.023	0.023	0.000	0.000	0.000	0.000
11	A	24	ASP	-1	-0.888	-0.911	23.410	-0.255	-0.255	0.000	0.000	0.000	0.000
12	A	25	SER	0	-0.009	0.000	25.940	0.016	0.016	0.000	0.000	0.000	0.000
13	A	26	ILE	0	-0.012	-0.008	28.902	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.908	-0.963	31.247	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	28	ILE	0	-0.036	-0.026	33.801	0.000	0.000	0.000	0.000	0.000	0.000
16	A	29	GLY	0	-0.003	0.001	37.008	0.003	0.003	0.000	0.000	0.000	0.000
17	A	30	GLY	0	-0.004	-0.001	39.439	0.004	0.004	0.000	0.000	0.000	0.000
18	A	31	LYS	1	0.875	0.962	39.417	0.083	0.083	0.000	0.000	0.000	0.000
19	A	32	VAL	0	0.043	0.022	33.961	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	33	TYR	0	-0.005	0.006	33.521	0.006	0.006	0.000	0.000	0.000	0.000
21	A	34	GLN	0	0.021	0.015	29.858	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	35	PHE	0	0.002	-0.002	24.111	0.011	0.011	0.000	0.000	0.000	0.000
23	A	36	PHE	0	0.018	0.005	23.855	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	37	LYS	1	0.928	0.956	20.016	0.225	0.225	0.000	0.000	0.000	0.000
25	A	38	SER	0	-0.026	-0.023	20.381	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.811	-0.873	16.018	-0.256	-0.256	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.018	-0.013	19.482	0.000	0.000	0.000	0.000	0.000	0.000
28	A	41	GLY	0	0.061	0.029	21.801	0.001	0.001	0.000	0.000	0.000	0.000
29	A	42	ASN	0	-0.039	-0.013	20.730	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	43	ALA	0	-0.014	0.002	22.094	0.005	0.005	0.000	0.000	0.000	0.000
31	A	44	PRO	0	0.041	0.026	20.869	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	45	LEU	0	0.022	0.011	22.581	0.016	0.016	0.000	0.000	0.000	0.000
33	A	46	LEU	0	0.015	-0.031	24.506	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	47	PHE	0	-0.025	-0.019	26.775	0.012	0.012	0.000	0.000	0.000	0.000
35	A	48	ILE	0	0.029	0.018	29.490	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	49	LYS	1	0.861	0.943	32.105	0.121	0.121	0.000	0.000	0.000	0.000
37	A	50	GLY	0	0.062	0.024	34.412	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	51	SER	0	-0.263	-0.190	37.335	0.001	0.001	0.000	0.000	0.000	0.000
39	A	52	LYS	1	0.948	0.954	39.994	0.077	0.077	0.000	0.000	0.000	0.000
40	A	53	GLY	0	0.056	0.026	40.193	0.004	0.004	0.000	0.000	0.000	0.000
41	A	54	TYR	0	-0.095	-0.061	35.072	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	55	ALA	0	0.066	0.031	34.483	0.006	0.006	0.000	0.000	0.000	0.000
43	A	56	MET	0	-0.045	-0.022	29.795	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	57	CYS	0	-0.021	0.037	27.518	0.006	0.006	0.000	0.000	0.000	0.000
45	A	58	GLY	0	0.063	0.012	30.606	0.004	0.004	0.000	0.000	0.000	0.000
46	A	59	TYR	0	-0.010	-0.021	25.341	0.003	0.003	0.000	0.000	0.000	0.000
47	A	60	LEU	0	-0.027	-0.001	30.983	0.000	0.000	0.000	0.000	0.000	0.000
48	A	61	ASN	0	0.029	0.014	34.052	0.006	0.006	0.000	0.000	0.000	0.000
49	A	62	MET	0	0.013	-0.008	37.087	0.000	0.000	0.000	0.000	0.000	0.000
50	A	63	GLU	-1	-0.883	-0.930	40.012	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	64	THR	0	-0.043	-0.021	38.668	0.002	0.002	0.000	0.000	0.000	0.000
52	A	65	SER	0	0.023	0.002	38.902	0.000	0.000	0.000	0.000	0.000	0.000
53	A	66	ASN	0	0.007	-0.011	41.220	0.000	0.000	0.000	0.000	0.000	0.000
54	A	67	LYS	1	0.944	0.994	43.601	0.064	0.064	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.035	-0.012	41.451	0.003	0.003	0.000	0.000	0.000	0.000
56	A	69	GLY	0	0.015	0.028	44.818	0.000	0.000	0.000	0.000	0.000	0.000
57	A	70	ASP	-1	-0.761	-0.856	40.259	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	71	ILE	0	-0.010	0.031	42.342	0.003	0.003	0.000	0.000	0.000	0.000
59	A	72	ALA	0	-0.020	-0.028	38.659	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	73	VAL	0	0.000	0.012	37.165	0.005	0.005	0.000	0.000	0.000	0.000
61	A	74	ARG	1	0.838	0.926	34.351	0.071	0.071	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.005	0.012	32.152	0.004	0.004	0.000	0.000	0.000	0.000
63	A	76	MET	0	-0.034	-0.048	31.998	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	77	GLY	0	-0.004	0.002	29.195	0.001	0.001	0.000	0.000	0.000	0.000
65	A	78	VAL	0	-0.002	0.014	28.048	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	79	LYS	1	0.956	0.966	22.276	0.110	0.110	0.000	0.000	0.000	0.000
67	A	80	THR	0	0.001	0.001	22.755	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	81	LEU	0	0.095	0.046	25.114	0.011	0.011	0.000	0.000	0.000	0.000
69	A	82	ASP	-1	-0.880	-0.939	27.425	-0.139	-0.139	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.874	-0.941	26.415	-0.117	-0.117	0.000	0.000	0.000	0.000
71	A	84	MET	0	-0.038	-0.014	28.943	0.007	0.007	0.000	0.000	0.000	0.000
72	A	85	LEU	0	-0.001	-0.001	31.384	0.009	0.009	0.000	0.000	0.000	0.000
73	A	86	SER	0	0.004	0.001	32.990	0.008	0.008	0.000	0.000	0.000	0.000
74	A	87	ALA	0	-0.040	0.003	32.979	0.006	0.006	0.000	0.000	0.000	0.000
75	A	88	LYS	1	0.928	0.954	34.962	0.065	0.065	0.000	0.000	0.000	0.000
76	A	89	VAL	0	0.005	0.006	37.573	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	90	VAL	0	0.000	0.010	36.752	0.004	0.004	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-0.761	-0.872	39.463	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	92	ALA	0	0.031	0.020	40.460	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	93	SER	0	0.040	0.001	42.629	0.003	0.003	0.000	0.000	0.000	0.000
81	A	94	GLN	0	0.054	0.014	44.251	0.000	0.000	0.000	0.000	0.000	0.000
82	A	95	GLU	-1	-0.730	-0.858	46.170	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	96	ALA	0	0.009	0.006	43.643	0.000	0.000	0.000	0.000	0.000	0.000
84	A	97	GLN	0	-0.066	-0.030	45.713	0.003	0.003	0.000	0.000	0.000	0.000
85	A	98	LYS	1	0.865	0.972	48.355	0.055	0.055	0.000	0.000	0.000	0.000
86	A	99	VAL	0	-0.009	0.024	46.503	0.002	0.002	0.000	0.000	0.000	0.000
87	A	100	GLY	0	0.000	-0.009	49.076	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.039	0.000	42.626	0.000	0.000	0.000	0.000	0.000	0.000
89	A	102	ASN	0	0.012	-0.017	45.689	0.002	0.002	0.000	0.000	0.000	0.000
90	A	103	PRO	0	-0.012	-0.005	42.973	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	104	GLY	0	-0.011	-0.006	42.249	0.003	0.003	0.000	0.000	0.000	0.000
92	A	105	ASP	-1	-0.841	-0.904	42.770	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.041	-0.021	37.986	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	107	LEU	0	0.065	0.032	34.247	0.000	0.000	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.936	0.967	35.803	0.096	0.096	0.000	0.000	0.000	0.000
96	A	109	ASN	0	-0.054	-0.044	38.315	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.000	0.003	41.027	0.003	0.003	0.000	0.000	0.000	0.000
98	A	111	ILE	0	0.012	0.016	36.284	0.000	0.000	0.000	0.000	0.000	0.000
99	A	112	ASP	-1	-0.826	-0.879	39.766	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	113	LYS	1	0.851	0.923	42.184	0.063	0.063	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.034	-0.009	37.753	0.001	0.001	0.000	0.000	0.000	0.000
102	A	115	GLY	-1	-0.722	-0.779	40.033	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	116	HOH	0	-0.003	-0.005	45.544	0.000	0.000	0.000	0.000	0.000	0.000
104	A	117	HOH	0	-0.002	0.002	35.081	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	118	HOH	0	0.028	0.008	44.436	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	119	HOH	0	-0.001	0.008	38.605	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	120	HOH	0	-0.030	-0.025	45.067	0.001	0.001	0.000	0.000	0.000	0.000
108	A	121	HOH	0	-0.008	-0.007	47.515	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	122	HOH	0	0.004	0.004	42.423	0.000	0.000	0.000	0.000	0.000	0.000
110	A	123	HOH	0	-0.001	-0.004	44.927	0.001	0.001	0.000	0.000	0.000	0.000
111	A	124	HOH	0	-0.025	-0.011	40.931	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	125	HOH	0	0.018	0.009	43.292	0.000	0.000	0.000	0.000	0.000	0.000
113	A	126	HOH	0	0.036	0.028	45.060	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	127	HOH	0	0.039	0.023	35.157	0.000	0.000	0.000	0.000	0.000	0.000
115	A	128	HOH	0	-0.058	-0.046	48.740	0.000	0.000	0.000	0.000	0.000	0.000
116	A	129	HOH	0	-0.031	-0.019	20.234	0.006	0.006	0.000	0.000	0.000	0.000
117	A	135	HOH	0	0.013	0.000	18.780	0.000	0.000	0.000	0.000	0.000	0.000
118	A	136	HOH	0	0.059	0.035	43.813	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	137	HOH	0	0.003	0.005	47.447	0.001	0.001	0.000	0.000	0.000	0.000
120	A	138	HOH	0	-0.022	-0.021	49.237	0.000	0.000	0.000	0.000	0.000	0.000
121	A	139	HOH	0	-0.044	-0.035	41.862	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	140	HOH	0	-0.036	-0.027	42.174	0.000	0.000	0.000	0.000	0.000	0.000
123	A	141	HOH	0	0.030	0.018	37.965	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	142	HOH	0	-0.014	-0.014	26.198	0.002	0.002	0.000	0.000	0.000	0.000
125	A	143	HOH	0	-0.033	-0.023	45.497	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	HOH	0	-0.038	-0.039	25.261	0.007	0.007	0.000	0.000	0.000	0.000
127	A	146	HOH	0	-0.024	-0.016	50.485	0.001	0.001	0.000	0.000	0.000	0.000
128	A	147	HOH	0	-0.013	-0.017	37.960	0.001	0.001	0.000	0.000	0.000	0.000
129	A	148	HOH	0	-0.034	-0.016	47.539	0.000	0.000	0.000	0.000	0.000	0.000
130	A	149	HOH	0	-0.027	-0.017	48.101	0.000	0.000	0.000	0.000	0.000	0.000
131	A	150	HOH	0	-0.025	-0.019	50.253	0.000	0.000	0.000	0.000	0.000	0.000
132	A	151	HOH	0	-0.059	-0.046	13.195	0.001	0.001	0.000	0.000	0.000	0.000
133	A	152	HOH	0	-0.038	-0.024	50.692	0.001	0.001	0.000	0.000	0.000	0.000
134	A	153	HOH	0	-0.027	-0.030	41.905	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	156	HOH	0	-0.044	-0.039	45.620	0.001	0.001	0.000	0.000	0.000	0.000
136	A	158	HOH	0	0.005	0.000	25.845	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	159	HOH	0	-0.042	-0.037	53.463	0.000	0.000	0.000	0.000	0.000	0.000
138	A	161	HOH	0	-0.041	-0.031	31.419	0.003	0.003	0.000	0.000	0.000	0.000
139	A	162	HOH	0	-0.033	-0.020	45.766	0.000	0.000	0.000	0.000	0.000	0.000
140	A	163	HOH	0	-0.039	-0.029	47.452	0.000	0.000	0.000	0.000	0.000	0.000
141	A	165	HOH	0	-0.030	-0.037	39.924	0.002	0.002	0.000	0.000	0.000	0.000
142	A	166	HOH	0	0.026	0.010	33.976	0.001	0.001	0.000	0.000	0.000	0.000
143	A	167	HOH	0	-0.029	-0.016	28.456	0.003	0.003	0.000	0.000	0.000	0.000
144	A	171	HOH	0	-0.016	-0.006	47.286	0.000	0.000	0.000	0.000	0.000	0.000
145	A	173	HOH	0	0.018	0.010	19.089	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	174	HOH	0	-0.059	-0.037	46.684	0.000	0.000	0.000	0.000	0.000	0.000
147	A	176	HOH	0	-0.047	-0.035	51.034	0.001	0.001	0.000	0.000	0.000	0.000
148	A	178	HOH	0	-0.037	-0.025	43.019	0.001	0.001	0.000	0.000	0.000	0.000
149	A	180	HOH	0	0.039	0.025	37.005	0.001	0.001	0.000	0.000	0.000	0.000
150	A	182	HOH	0	-0.008	-0.005	44.540	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)