FMO DATABASE

FMODB ID: XR8V8

Calculation Name: 2FQ3-A-Xray19

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FQ3

Chain ID: A

ChEMBL ID:

UniProt ID: P32591

Base Structure: X-ray

Registration Date: 2018-06-04

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	163
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-809194.039514
FMO2-HF: Nuclear repulsion	768038.464641
FMO2-HF: Total energy	-41155.574873
FMO2-MP2: Total energy	-41275.26933

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:310:ACE)

Summations of interaction energy for fragment #1(A:310:ACE)

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.
25.445	-1.818	28.564	1.699	-2.999	-0.018

Interaction energy analysis for fragmet #1(A:310:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.176 / q_NPA : 0.013

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	312	LYS	1	0.994	1.003	3.966	0.852	1.688	-0.007	-0.398	-0.431	-0.001
4	A	313	TRP	0	-0.018	-0.011	6.585	0.312	0.312	0.000	0.000	0.000	0.000
5	A	314	PHE	0	0.007	0.024	7.562	0.218	0.218	0.000	0.000	0.000	0.000
6	A	315	ASN	0	0.036	0.012	9.289	0.021	0.021	0.000	0.000	0.000	0.000
7	A	316	LEU	0	0.039	0.014	11.896	0.024	0.024	0.000	0.000	0.000	0.000
8	A	317	GLU	-1	-0.840	-0.910	14.005	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	318	LYS	1	0.900	0.932	15.266	0.257	0.257	0.000	0.000	0.000	0.000
10	A	319	ILE	0	0.023	0.018	15.719	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	320	HIS	0	0.023	0.026	12.989	0.030	0.030	0.000	0.000	0.000	0.000
12	A	321	SER	0	0.043	0.003	15.342	0.028	0.028	0.000	0.000	0.000	0.000
13	A	322	ILE	0	0.028	0.013	11.439	0.032	0.032	0.000	0.000	0.000	0.000
14	A	323	GLU	-1	-0.747	-0.839	13.893	-0.422	-0.422	0.000	0.000	0.000	0.000
15	A	324	VAL	0	-0.004	0.007	16.172	0.029	0.029	0.000	0.000	0.000	0.000
16	A	325	GLN	0	-0.008	-0.022	18.483	0.001	0.001	0.000	0.000	0.000	0.000
17	A	326	SER	0	-0.041	-0.013	16.296	0.021	0.021	0.000	0.000	0.000	0.000
18	A	327	LEU	0	-0.041	-0.003	17.235	0.018	0.018	0.000	0.000	0.000	0.000
19	A	328	PRO	0	0.100	0.047	20.572	0.002	0.002	0.000	0.000	0.000	0.000
20	A	329	GLU	-1	-0.748	-0.839	23.674	-0.116	-0.116	0.000	0.000	0.000	0.000
21	A	330	PHE	0	-0.019	-0.010	21.297	0.012	0.012	0.000	0.000	0.000	0.000
22	A	331	PHE	0	-0.012	0.004	19.728	0.000	0.000	0.000	0.000	0.000	0.000
23	A	332	THR	0	0.019	0.016	25.313	0.006	0.006	0.000	0.000	0.000	0.000
24	A	333	ASN	0	0.013	0.010	28.848	0.003	0.003	0.000	0.000	0.000	0.000
25	A	334	ARG	1	0.952	0.976	30.743	0.073	0.073	0.000	0.000	0.000	0.000
26	A	335	ILE	0	-0.033	-0.010	29.833	0.006	0.006	0.000	0.000	0.000	0.000
27	A	336	PRO	0	0.064	0.038	30.781	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	337	SER	0	0.052	0.038	30.846	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	338	LYS	1	0.912	0.965	26.764	0.090	0.090	0.000	0.000	0.000	0.000
30	A	339	THR	0	0.062	0.051	26.510	0.001	0.001	0.000	0.000	0.000	0.000
31	A	340	PRO	0	0.076	0.028	22.487	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	341	GLU	-1	-0.849	-0.936	22.028	-0.138	-0.138	0.000	0.000	0.000	0.000
33	A	342	VAL	0	-0.035	-0.009	23.210	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	343	TYR	0	-0.051	-0.054	15.270	0.002	0.002	0.000	0.000	0.000	0.000
35	A	344	MET	0	-0.007	-0.004	17.679	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	345	ARG	1	0.884	0.960	18.567	0.137	0.137	0.000	0.000	0.000	0.000
37	A	346	TYR	0	0.013	0.009	19.892	0.001	0.001	0.000	0.000	0.000	0.000
38	A	347	ARG	1	0.779	0.874	13.680	0.358	0.358	0.000	0.000	0.000	0.000
39	A	348	ASN	0	0.038	0.007	14.864	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	349	PHE	0	0.011	0.028	15.601	0.005	0.005	0.000	0.000	0.000	0.000
41	A	350	MET	0	-0.059	-0.017	14.976	0.010	0.010	0.000	0.000	0.000	0.000
42	A	351	VAL	0	0.007	0.007	9.777	0.009	0.009	0.000	0.000	0.000	0.000
43	A	352	ASN	0	0.030	0.018	11.889	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	353	SER	0	0.020	0.006	14.174	0.040	0.040	0.000	0.000	0.000	0.000
45	A	354	TYR	0	-0.026	0.003	8.106	0.019	0.019	0.000	0.000	0.000	0.000
46	A	355	ARG	1	0.839	0.897	7.123	0.629	0.629	0.000	0.000	0.000	0.000
47	A	356	LEU	0	-0.014	0.011	11.297	0.047	0.047	0.000	0.000	0.000	0.000
48	A	357	ASN	0	-0.018	-0.005	14.192	0.035	0.035	0.000	0.000	0.000	0.000
49	A	358	PRO	0	0.014	0.012	9.611	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	359	ASN	0	0.014	0.015	11.660	0.000	0.000	0.000	0.000	0.000	0.000
51	A	360	GLU	-1	-0.807	-0.882	14.183	0.012	0.012	0.000	0.000	0.000	0.000
52	A	361	TYR	0	-0.023	-0.034	14.398	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	362	PHE	0	0.016	0.005	14.399	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	363	SER	0	0.034	-0.010	16.182	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	364	VAL	0	0.042	0.021	18.991	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	365	THR	0	0.011	-0.043	20.797	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	366	THR	0	0.019	0.010	20.350	0.004	0.004	0.000	0.000	0.000	0.000
58	A	367	ALA	0	0.012	0.006	19.400	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	368	ARG	1	0.878	0.958	21.266	0.062	0.062	0.000	0.000	0.000	0.000
60	A	369	ARG	1	0.886	0.961	24.814	0.038	0.038	0.000	0.000	0.000	0.000
61	A	370	ASN	0	0.061	0.041	21.871	0.011	0.011	0.000	0.000	0.000	0.000
62	A	371	VAL	0	-0.018	0.019	21.435	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	372	SER	0	0.017	0.024	24.705	0.002	0.002	0.000	0.000	0.000	0.000
64	A	373	GLY	0	0.035	-0.008	26.291	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	374	ASP	-1	-0.825	-0.897	27.172	-0.077	-0.077	0.000	0.000	0.000	0.000
66	A	375	ALA	0	0.072	0.024	25.799	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	376	ALA	0	-0.005	0.010	24.913	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	377	ALA	0	0.015	0.009	24.032	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	378	LEU	0	0.021	0.015	21.303	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	379	PHE	0	-0.016	-0.002	20.058	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	380	ARG	1	0.818	0.873	19.763	0.097	0.097	0.000	0.000	0.000	0.000
72	A	381	LEU	0	0.048	0.026	16.080	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	382	HIS	0	-0.011	-0.023	15.786	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	383	LYS	1	0.887	0.962	14.966	0.101	0.101	0.000	0.000	0.000	0.000
75	A	384	PHE	0	0.033	0.011	13.005	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	385	LEU	0	0.018	-0.001	11.440	-0.057	-0.057	0.000	0.000	0.000	0.000
77	A	386	THR	0	-0.023	0.015	10.142	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	387	LYS	1	0.887	0.951	10.699	0.218	0.218	0.000	0.000	0.000	0.000
79	A	388	TRP	0	-0.050	-0.034	9.154	0.036	0.036	0.000	0.000	0.000	0.000
80	A	389	GLY	0	0.033	0.043	6.358	-0.321	-0.321	0.000	0.000	0.000	0.000
81	A	390	LEU	0	-0.044	-0.019	5.341	-0.363	-0.363	0.000	0.000	0.000	0.000
82	A	391	ILE	0	0.014	0.007	7.473	0.088	0.088	0.000	0.000	0.000	0.000
83	A	392	ASN	0	-0.024	-0.027	9.442	0.021	0.021	0.000	0.000	0.000	0.000
84	A	393	TYR	0	-0.039	-0.022	5.054	-0.147	-0.147	0.000	0.000	0.000	0.000
85	A	394	GLN	0	-0.045	-0.026	5.618	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	395	VAL	0	0.022	0.025	9.128	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	396	NME	0	0.031	0.058	12.334	0.002	0.002	0.000	0.000	0.000	0.000
88	A	1	HOH	0	-0.014	-0.010	27.670	0.001	0.001	0.000	0.000	0.000	0.000
89	A	2	HOH	0	0.002	0.005	13.027	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	3	HOH	0	0.042	0.023	29.864	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	4	HOH	0	-0.051	-0.039	25.910	0.001	0.001	0.000	0.000	0.000	0.000
92	A	5	HOH	0	-0.034	-0.024	18.780	0.005	0.005	0.000	0.000	0.000	0.000
93	A	6	HOH	0	-0.032	-0.028	14.602	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	7	HOH	0	-0.001	-0.015	23.433	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	8	HOH	0	-0.010	-0.005	26.831	0.001	0.001	0.000	0.000	0.000	0.000
96	A	9	HOH	0	-0.052	-0.044	12.308	0.037	0.037	0.000	0.000	0.000	0.000
97	A	10	HOH	0	-0.003	0.000	14.358	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	11	HOH	0	-0.022	-0.018	30.323	0.001	0.001	0.000	0.000	0.000	0.000
99	A	12	HOH	0	-0.042	-0.037	28.003	0.000	0.000	0.000	0.000	0.000	0.000
100	A	13	HOH	0	0.026	0.009	19.373	0.001	0.001	0.000	0.000	0.000	0.000
101	A	14	HOH	0	0.006	0.003	18.827	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	16	HOH	0	0.035	0.037	19.049	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	17	HOH	0	0.001	-0.007	22.965	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	18	HOH	0	0.044	0.027	15.959	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	20	HOH	0	-0.026	-0.017	19.354	0.007	0.007	0.000	0.000	0.000	0.000
106	A	21	HOH	0	-0.021	-0.017	5.132	0.189	0.189	0.000	0.000	0.000	0.000
107	A	22	HOH	0	0.036	0.025	16.244	0.000	0.000	0.000	0.000	0.000	0.000
108	A	23	HOH	0	-0.050	-0.032	25.647	0.002	0.002	0.000	0.000	0.000	0.000
109	A	24	HOH	0	-0.015	-0.012	16.440	0.004	0.004	0.000	0.000	0.000	0.000
110	A	25	HOH	0	0.025	0.019	25.925	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	26	HOH	0	0.003	-0.004	11.146	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	27	HOH	0	-0.018	-0.023	20.261	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	29	HOH	0	-0.040	-0.035	9.388	0.027	0.027	0.000	0.000	0.000	0.000
114	A	30	HOH	0	-0.037	-0.027	26.707	0.003	0.003	0.000	0.000	0.000	0.000
115	A	31	HOH	0	-0.024	-0.015	18.352	0.000	0.000	0.000	0.000	0.000	0.000
116	A	32	HOH	0	-0.001	-0.006	15.400	0.006	0.006	0.000	0.000	0.000	0.000
117	A	33	HOH	0	-0.009	-0.012	13.058	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	34	HOH	0	-0.026	-0.028	28.609	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	35	HOH	0	-0.034	-0.027	3.641	-0.283	0.007	0.024	-0.184	-0.129	-0.001
120	A	36	HOH	0	0.018	0.007	6.095	0.200	0.200	0.000	0.000	0.000	0.000
121	A	37	HOH	0	-0.030	-0.026	34.769	0.001	0.001	0.000	0.000	0.000	0.000
122	A	38	HOH	0	-0.014	-0.011	10.315	0.009	0.009	0.000	0.000	0.000	0.000
123	A	39	HOH	0	0.006	0.007	5.848	0.048	0.048	0.000	0.000	0.000	0.000
124	A	40	HOH	0	0.040	0.027	13.591	0.011	0.011	0.000	0.000	0.000	0.000
125	A	41	HOH	0	-0.014	-0.015	11.535	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	42	HOH	0	-0.034	-0.025	21.413	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	43	HOH	0	0.036	0.028	19.601	0.003	0.003	0.000	0.000	0.000	0.000
128	A	44	HOH	0	0.035	0.019	29.595	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	45	HOH	0	-0.047	-0.028	20.125	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	46	HOH	0	-0.010	-0.010	29.005	0.001	0.001	0.000	0.000	0.000	0.000
131	A	47	HOH	0	-0.028	-0.016	3.440	0.289	0.452	0.015	-0.076	-0.102	0.000
132	A	48	HOH	0	-0.027	-0.014	31.884	0.001	0.001	0.000	0.000	0.000	0.000
133	A	50	HOH	0	0.026	0.018	38.204	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	51	HOH	0	-0.035	-0.035	14.920	0.002	0.002	0.000	0.000	0.000	0.000
135	A	52	HOH	0	0.034	0.038	19.421	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	53	HOH	0	-0.018	-0.013	35.009	0.000	0.000	0.000	0.000	0.000	0.000
137	A	54	HOH	0	-0.039	-0.031	19.505	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	55	HOH	0	0.038	0.025	38.996	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	57	HOH	0	-0.017	-0.009	14.944	0.006	0.006	0.000	0.000	0.000	0.000
140	A	62	HOH	0	0.027	0.027	21.108	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	65	HOH	0	0.000	-0.011	33.140	0.000	0.000	0.000	0.000	0.000	0.000
142	A	68	HOH	0	-0.007	-0.016	28.540	0.002	0.002	0.000	0.000	0.000	0.000
143	A	69	HOH	0	0.052	0.041	8.953	0.052	0.052	0.000	0.000	0.000	0.000
144	A	77	HOH	0	0.008	0.001	16.462	0.001	0.001	0.000	0.000	0.000	0.000
145	A	83	HOH	0	-0.009	0.001	18.432	0.007	0.007	0.000	0.000	0.000	0.000
146	A	84	HOH	0	0.008	0.005	10.350	0.007	0.007	0.000	0.000	0.000	0.000
147	A	91	HOH	0	-0.021	-0.025	10.403	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	92	HOH	0	0.035	0.038	22.208	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	93	HOH	0	0.001	0.003	7.896	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	96	HOH	0	-0.040	-0.027	28.943	0.003	0.003	0.000	0.000	0.000	0.000
151	A	98	HOH	0	-0.004	-0.010	26.193	0.003	0.003	0.000	0.000	0.000	0.000
152	A	99	HOH	0	-0.030	-0.016	36.151	0.000	0.000	0.000	0.000	0.000	0.000
153	A	100	HOH	0	-0.037	-0.028	9.795	0.061	0.061	0.000	0.000	0.000	0.000
154	A	101	HOH	0	-0.053	-0.035	16.705	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	102	HOH	0	0.028	0.018	27.067	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	103	HOH	0	0.032	0.018	21.117	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	105	HOH	0	-0.032	-0.021	26.845	0.002	0.002	0.000	0.000	0.000	0.000
158	A	106	HOH	0	0.017	0.006	25.532	0.000	0.000	0.000	0.000	0.000	0.000
159	A	111	HOH	0	-0.046	-0.028	20.072	0.006	0.006	0.000	0.000	0.000	0.000
160	A	115	HOH	0	-0.031	-0.019	20.465	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	118	HOH	0	-0.029	-0.008	2.240	9.312	-2.433	7.676	5.118	-1.050	-0.002
162	A	119	HOH	0	0.001	0.058	2.275	13.822	-2.985	20.856	-2.761	-1.287	-0.014
163	A	123	HOH	0	0.028	0.012	22.190	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:310:ACE)