FMO DATABASE

FMODB ID: XN28Q

Calculation Name: 1UOY-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UOY

Chain ID: A

ChEMBL ID:

UniProt ID: P83799

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	134
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-452001.708136
FMO2-HF: Nuclear repulsion	421046.020204
FMO2-HF: Total energy	-30955.687932
FMO2-MP2: Total energy	-31036.565693

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:1:ASP)

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

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.
-87.094	-90.901	47.477	-24.019	-19.65	0.021

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : 0.007

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	30	CYS	0	-0.056	-0.016	2.720	-0.118	1.901	0.771	-1.319	-1.471	-0.007
4	A	4	GLY	0	0.051	0.032	5.400	2.899	2.899	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.004	-0.020	6.760	-0.973	-0.973	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.061	0.037	10.475	0.181	0.181	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.036	0.003	8.786	-0.263	-0.263	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.019	0.007	10.921	0.227	0.227	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.017	-0.008	10.032	-1.163	-1.163	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.700	-0.822	10.298	-4.673	-4.673	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.018	0.021	8.810	0.107	0.107	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.782	0.872	3.586	11.059	11.304	0.001	-0.074	-0.171	0.000
13	A	13	ARG	1	0.827	0.877	2.536	1.905	3.238	0.349	-0.481	-1.201	-0.001
14	A	14	THR	0	0.084	0.041	4.087	-4.995	-4.711	-0.001	-0.139	-0.144	-0.001
15	A	15	ASN	0	0.004	0.002	6.660	1.482	1.482	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.041	-0.020	1.853	-18.723	-20.179	10.754	-4.525	-4.772	-0.036
17	A	17	GLY	0	0.025	0.005	3.405	-6.940	-5.438	0.062	-0.679	-0.886	0.002
18	A	38	CYS	0	-0.186	-0.065	2.450	-20.384	-18.551	2.243	-2.040	-2.034	-0.024
19	A	19	LYS	1	0.997	0.990	4.724	6.400	6.470	-0.001	-0.006	-0.064	0.000
20	A	20	ALA	0	0.156	0.076	7.632	-0.769	-0.769	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.001	0.015	10.854	0.057	0.057	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.021	-0.017	5.980	-0.271	-0.271	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.027	0.026	10.017	0.182	0.182	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.778	-0.854	11.968	-3.116	-3.116	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.838	0.948	10.671	4.150	4.150	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.063	0.039	11.154	-0.638	-0.638	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.056	-0.029	8.392	-0.095	-0.095	0.000	0.000	0.000	0.000
28	A	54	CYS	0	0.003	0.043	10.486	0.451	0.451	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.082	0.042	8.381	-1.645	-1.645	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.791	-0.848	9.355	-1.438	-1.438	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.784	0.865	12.302	3.304	3.304	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.026	-0.020	14.147	0.127	0.127	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.055	0.050	13.643	0.254	0.254	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.003	0.004	12.569	-0.624	-0.624	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.054	-0.031	7.213	0.014	0.014	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.739	-0.849	10.246	-3.423	-3.423	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.979	0.998	8.892	3.645	3.645	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.049	0.023	10.925	0.017	0.017	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.044	-0.014	8.879	0.581	0.581	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.911	0.933	6.383	-2.937	-2.937	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.058	-0.012	2.375	3.104	4.153	0.423	-0.478	-0.994	-0.003
42	A	44	THR	0	0.016	0.003	6.410	1.508	1.508	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.730	-0.856	9.993	-2.739	-2.739	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.025	-0.010	12.218	0.481	0.481	0.000	0.000	0.000	0.000
45	A	47	GLN	0	0.001	-0.023	15.012	0.511	0.511	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.752	-0.847	15.747	-1.683	-1.683	0.000	0.000	0.000	0.000
47	A	64	CYS	-1	-0.832	-0.852	17.214	-1.848	-1.848	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.094	0.072	18.813	0.170	0.170	0.000	0.000	0.000	0.000
49	A	51	SER	0	0.008	0.001	19.787	0.013	0.013	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.007	-0.017	17.406	-0.110	-0.110	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.034	-0.036	18.307	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.879	0.934	16.186	1.727	1.727	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.080	0.038	14.768	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.056	-0.015	14.588	0.228	0.228	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.031	-0.046	11.926	-0.624	-0.624	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.012	-0.011	11.644	-0.753	-0.753	0.000	0.000	0.000	0.000
57	A	60	GLY	0	-0.007	0.013	12.299	0.020	0.020	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.056	0.026	13.150	0.285	0.285	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.004	-0.002	13.437	0.315	0.315	0.000	0.000	0.000	0.000
60	A	63	THR	0	-0.015	0.011	15.386	0.076	0.076	0.000	0.000	0.000	0.000
61	A	2001	HOH	0	-0.001	-0.005	1.910	-20.009	-20.303	7.396	-4.111	-2.991	0.048
62	A	2002	HOH	0	-0.015	-0.020	1.609	-19.390	-31.074	22.320	-7.786	-2.850	0.061
63	A	2008	HOH	0	-0.014	-0.017	2.866	-2.350	-1.540	0.079	-0.516	-0.373	0.001
64	A	2009	HOH	0	0.034	0.023	2.361	-7.478	-6.996	3.081	-1.865	-1.699	-0.019
65	A	2010	HOH	0	0.023	0.040	6.708	-0.504	-0.504	0.000	0.000	0.000	0.000
66	A	2013	HOH	0	0.017	0.010	7.257	-0.147	-0.147	0.000	0.000	0.000	0.000
67	A	2014	HOH	0	-0.048	-0.043	7.471	0.523	0.523	0.000	0.000	0.000	0.000
68	A	2016	HOH	0	0.021	0.016	8.636	-0.412	-0.412	0.000	0.000	0.000	0.000
69	A	2017	HOH	0	-0.003	-0.001	10.399	0.201	0.201	0.000	0.000	0.000	0.000
70	A	2024	HOH	0	-0.036	-0.021	15.026	0.069	0.069	0.000	0.000	0.000	0.000
71	A	2027	HOH	0	-0.001	-0.013	11.491	-0.133	-0.133	0.000	0.000	0.000	0.000
72	A	2028	HOH	0	0.035	0.032	9.692	-0.315	-0.315	0.000	0.000	0.000	0.000
73	A	2029	HOH	0	-0.037	-0.025	11.264	-0.228	-0.228	0.000	0.000	0.000	0.000
74	A	2038	HOH	0	-0.031	-0.021	15.973	0.071	0.071	0.000	0.000	0.000	0.000
75	A	2039	HOH	0	0.011	0.006	13.372	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	2045	HOH	0	-0.014	0.006	9.867	-0.401	-0.401	0.000	0.000	0.000	0.000
77	A	2049	HOH	0	0.048	0.031	9.825	0.134	0.134	0.000	0.000	0.000	0.000
78	A	2050	HOH	0	0.019	0.019	7.077	-0.229	-0.229	0.000	0.000	0.000	0.000
79	A	2052	HOH	0	-0.030	-0.055	8.359	-0.415	-0.415	0.000	0.000	0.000	0.000
80	A	2053	HOH	0	-0.016	-0.016	6.390	0.896	0.896	0.000	0.000	0.000	0.000
81	A	2063	HOH	0	-0.042	-0.036	8.911	0.371	0.371	0.000	0.000	0.000	0.000
82	A	2065	HOH	0	-0.010	-0.018	12.654	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	2068	HOH	0	0.037	0.018	11.270	-0.241	-0.241	0.000	0.000	0.000	0.000
84	A	2069	HOH	0	0.004	-0.001	5.874	-1.621	-1.621	0.000	0.000	0.000	0.000
85	A	2070	HOH	0	-0.035	-0.023	8.895	0.066	0.066	0.000	0.000	0.000	0.000
86	A	2072	HOH	0	-0.051	-0.033	17.726	0.038	0.038	0.000	0.000	0.000	0.000
87	A	2073	HOH	0	-0.022	-0.014	15.751	0.070	0.070	0.000	0.000	0.000	0.000
88	A	2074	HOH	0	-0.045	-0.030	19.172	0.049	0.049	0.000	0.000	0.000	0.000
89	A	2075	HOH	0	-0.081	-0.062	17.895	0.086	0.086	0.000	0.000	0.000	0.000
90	A	2078	HOH	0	-0.025	-0.026	9.953	-0.530	-0.530	0.000	0.000	0.000	0.000
91	A	2079	HOH	0	-0.021	-0.022	13.132	0.035	0.035	0.000	0.000	0.000	0.000
92	A	2080	HOH	0	-0.018	-0.020	15.965	0.055	0.055	0.000	0.000	0.000	0.000
93	A	2081	HOH	0	-0.025	-0.020	11.775	-0.211	-0.211	0.000	0.000	0.000	0.000
94	A	2082	HOH	0	-0.045	-0.026	13.566	0.049	0.049	0.000	0.000	0.000	0.000
95	A	2083	HOH	0	0.067	0.073	10.041	-0.440	-0.440	0.000	0.000	0.000	0.000
96	A	2084	HOH	0	-0.046	-0.036	13.530	0.035	0.035	0.000	0.000	0.000	0.000
97	A	2086	HOH	0	-0.032	-0.029	16.078	0.060	0.060	0.000	0.000	0.000	0.000
98	A	2087	HOH	0	-0.003	-0.001	16.264	0.131	0.131	0.000	0.000	0.000	0.000
99	A	2088	HOH	0	-0.058	-0.039	12.633	0.197	0.197	0.000	0.000	0.000	0.000
100	A	2089	HOH	0	0.014	0.006	11.734	0.139	0.139	0.000	0.000	0.000	0.000
101	A	2091	HOH	0	-0.002	-0.002	13.273	0.055	0.055	0.000	0.000	0.000	0.000
102	A	2092	HOH	0	0.025	0.013	11.167	-0.099	-0.099	0.000	0.000	0.000	0.000
103	A	2093	HOH	0	-0.027	-0.020	7.368	0.850	0.850	0.000	0.000	0.000	0.000
104	A	2095	HOH	0	0.012	0.014	6.621	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	2096	HOH	0	-0.019	-0.010	16.176	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	2097	HOH	0	-0.053	-0.034	15.320	0.034	0.034	0.000	0.000	0.000	0.000
107	A	2098	HOH	0	-0.023	-0.017	15.089	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	2099	HOH	0	0.022	0.020	11.376	-0.386	-0.386	0.000	0.000	0.000	0.000
109	A	2100	HOH	0	0.020	0.016	10.936	-0.247	-0.247	0.000	0.000	0.000	0.000
110	A	2101	HOH	0	-0.069	-0.058	15.214	0.091	0.091	0.000	0.000	0.000	0.000
111	A	2102	HOH	0	0.056	0.041	19.857	-0.068	-0.068	0.000	0.000	0.000	0.000
112	A	2104	HOH	0	-0.014	-0.006	17.196	0.061	0.061	0.000	0.000	0.000	0.000
113	A	2105	HOH	0	-0.055	-0.041	20.872	0.061	0.061	0.000	0.000	0.000	0.000
114	A	2106	HOH	0	-0.039	-0.024	18.557	0.051	0.051	0.000	0.000	0.000	0.000
115	A	2107	HOH	0	-0.053	-0.040	19.905	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	2108	HOH	0	-0.047	-0.033	20.013	0.041	0.041	0.000	0.000	0.000	0.000
117	A	2110	HOH	0	0.022	0.015	20.626	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	2111	HOH	0	-0.047	-0.037	21.328	0.032	0.032	0.000	0.000	0.000	0.000
119	A	2112	HOH	0	-0.029	-0.021	18.072	0.053	0.053	0.000	0.000	0.000	0.000
120	A	2114	HOH	0	-0.024	-0.016	18.035	0.098	0.098	0.000	0.000	0.000	0.000
121	A	2115	HOH	0	-0.009	-0.012	12.362	0.159	0.159	0.000	0.000	0.000	0.000
122	A	2116	HOH	0	0.023	0.011	11.216	-0.138	-0.138	0.000	0.000	0.000	0.000
123	A	2117	HOH	0	0.040	0.025	16.193	-0.131	-0.131	0.000	0.000	0.000	0.000
124	A	2119	HOH	0	0.030	0.032	15.025	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	2120	HOH	0	0.001	-0.006	14.810	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	2121	HOH	0	0.016	0.013	16.306	0.016	0.016	0.000	0.000	0.000	0.000
127	A	2122	HOH	0	-0.037	-0.024	14.369	-0.107	-0.107	0.000	0.000	0.000	0.000
128	A	2123	HOH	0	-0.033	-0.022	19.014	0.050	0.050	0.000	0.000	0.000	0.000
129	A	2124	HOH	0	-0.034	-0.027	18.432	0.056	0.056	0.000	0.000	0.000	0.000
130	A	2125	HOH	0	0.061	0.040	15.091	-0.198	-0.198	0.000	0.000	0.000	0.000
131	A	2126	HOH	0	-0.034	-0.032	16.821	0.126	0.126	0.000	0.000	0.000	0.000
132	A	2127	HOH	0	-0.017	-0.014	16.942	0.003	0.003	0.000	0.000	0.000	0.000
133	A	2128	HOH	0	-0.051	-0.041	22.480	0.025	0.025	0.000	0.000	0.000	0.000
134	A	2129	HOH	0	-0.022	-0.012	22.087	-0.006	-0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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