FMO DATABASE

FMODB ID: X6YKZ

Calculation Name: 2WUJ-A-Xray19

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WUJ

Chain ID: A

ChEMBL ID:

UniProt ID: P71021

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	111
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-310267.45048
FMO2-HF: Nuclear repulsion	285050.045721
FMO2-HF: Total energy	-25217.404759
FMO2-MP2: Total energy	-25290.850542

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
1.398	1.965	0.488	0.084	-1.14	0

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.004

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	4	THR	0	0.065	0.031	3.893	1.294	1.939	-0.007	-0.251	-0.388	0.001
4	A	5	PRO	0	0.069	0.014	6.965	-0.085	-0.085	0.000	0.000	0.000	0.000
5	A	6	ASN	0	0.051	0.056	10.236	0.089	0.089	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.775	-0.823	6.766	-1.755	-1.755	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.023	-0.002	7.780	0.090	0.090	0.000	0.000	0.000	0.000
8	A	9	HIS	0	-0.006	-0.008	11.220	0.101	0.101	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.039	0.026	14.573	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.947	1.031	11.233	0.704	0.704	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.004	-0.019	15.161	0.034	0.034	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.026	-0.006	13.905	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.028	-0.005	18.500	0.015	0.015	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.969	0.990	21.365	0.136	0.136	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.035	0.017	24.312	0.010	0.010	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.043	0.042	26.178	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.918	0.945	28.599	0.063	0.063	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.012	0.009	24.866	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.033	-0.022	19.018	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.721	-0.859	23.621	-0.122	-0.122	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.818	-0.897	22.728	-0.152	-0.152	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.800	-0.844	22.405	-0.142	-0.142	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.804	-0.869	23.193	-0.107	-0.107	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.041	-0.041	17.565	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.024	-0.008	18.302	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.793	-0.896	19.032	-0.131	-0.131	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.020	0.016	14.889	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.019	-0.026	12.950	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.038	0.042	14.788	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.008	0.011	16.738	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.012	-0.011	10.890	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.895	0.941	11.870	0.298	0.298	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.949	0.989	12.936	0.107	0.107	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.778	-0.886	13.982	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.073	-0.054	4.212	0.292	0.393	-0.001	-0.019	-0.081	0.000
36	A	37	GLU	-1	-0.870	-0.943	10.711	-0.143	-0.143	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.031	0.000	12.586	0.052	0.052	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.038	0.015	10.165	0.030	0.030	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.009	0.023	7.368	0.050	0.050	0.000	0.000	0.000	0.000
40	A	41	ARG	1	1.009	0.998	11.398	0.069	0.069	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.909	0.956	15.140	-0.054	-0.054	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.843	0.911	9.709	-0.414	-0.414	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.051	0.077	13.671	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.847	-0.865	15.478	0.036	0.036	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.009	-0.006	16.775	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.786	-0.843	13.335	0.247	0.247	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.056	0.030	17.974	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.875	0.942	20.781	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.045	-0.003	19.833	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.041	-0.015	20.952	0.008	0.008	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.934	-0.954	23.308	0.051	0.051	0.000	0.000	0.000	0.000
52	A	53	NME	0	0.017	0.007	26.412	0.004	0.004	0.000	0.000	0.000	0.000
53	A	2001	HOH	0	-0.030	-0.012	2.823	0.635	0.430	0.496	0.359	-0.650	-0.001
54	A	2002	HOH	0	-0.001	0.010	8.430	0.032	0.032	0.000	0.000	0.000	0.000
55	A	2006	HOH	0	-0.055	-0.068	14.829	0.003	0.003	0.000	0.000	0.000	0.000
56	A	2011	HOH	0	-0.012	-0.009	10.380	0.008	0.008	0.000	0.000	0.000	0.000
57	A	2012	HOH	0	-0.067	-0.060	8.429	0.119	0.119	0.000	0.000	0.000	0.000
58	A	2013	HOH	0	-0.026	-0.037	10.440	0.056	0.056	0.000	0.000	0.000	0.000
59	A	2014	HOH	0	-0.038	-0.024	12.582	0.010	0.010	0.000	0.000	0.000	0.000
60	A	2026	HOH	0	-0.049	-0.038	18.295	0.012	0.012	0.000	0.000	0.000	0.000
61	A	2033	HOH	0	-0.028	-0.018	17.188	0.000	0.000	0.000	0.000	0.000	0.000
62	A	2037	HOH	0	0.021	0.024	21.451	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	2047	HOH	0	0.035	0.021	30.304	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	2048	HOH	0	0.004	0.009	25.695	0.003	0.003	0.000	0.000	0.000	0.000
65	A	2049	HOH	0	0.022	0.010	28.346	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	2052	HOH	0	0.013	0.016	26.531	0.005	0.005	0.000	0.000	0.000	0.000
67	A	2056	HOH	0	-0.065	-0.053	28.242	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	2057	HOH	0	-0.002	-0.013	27.243	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	2058	HOH	0	-0.043	-0.042	27.917	0.003	0.003	0.000	0.000	0.000	0.000
70	A	2061	HOH	0	0.037	0.026	31.087	0.001	0.001	0.000	0.000	0.000	0.000
71	A	2062	HOH	0	-0.033	-0.019	27.523	0.003	0.003	0.000	0.000	0.000	0.000
72	A	2065	HOH	0	0.021	0.016	21.492	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	2067	HOH	0	0.011	0.008	27.418	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	2068	HOH	0	-0.026	-0.012	29.741	0.002	0.002	0.000	0.000	0.000	0.000
75	A	2069	HOH	0	0.023	0.014	27.453	0.004	0.004	0.000	0.000	0.000	0.000
76	A	2070	HOH	0	-0.020	-0.012	28.677	0.003	0.003	0.000	0.000	0.000	0.000
77	A	2071	HOH	0	-0.049	-0.035	26.899	0.004	0.004	0.000	0.000	0.000	0.000
78	A	2072	HOH	0	-0.049	-0.043	23.759	0.001	0.001	0.000	0.000	0.000	0.000
79	A	2073	HOH	0	-0.043	-0.026	29.629	0.003	0.003	0.000	0.000	0.000	0.000
80	A	2074	HOH	0	-0.077	-0.064	29.016	0.003	0.003	0.000	0.000	0.000	0.000
81	A	2076	HOH	0	0.012	0.003	24.298	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	2077	HOH	0	-0.049	-0.033	23.782	0.003	0.003	0.000	0.000	0.000	0.000
83	A	2079	HOH	0	-0.041	-0.028	23.550	0.003	0.003	0.000	0.000	0.000	0.000
84	A	2080	HOH	0	-0.072	-0.049	28.323	0.003	0.003	0.000	0.000	0.000	0.000
85	A	2081	HOH	0	-0.033	-0.025	21.731	0.003	0.003	0.000	0.000	0.000	0.000
86	A	2082	HOH	0	-0.038	-0.019	27.302	0.003	0.003	0.000	0.000	0.000	0.000
87	A	2083	HOH	0	-0.065	-0.044	17.811	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	2084	HOH	0	-0.035	-0.017	25.572	0.003	0.003	0.000	0.000	0.000	0.000
89	A	2085	HOH	0	-0.042	-0.022	26.845	0.004	0.004	0.000	0.000	0.000	0.000
90	A	2086	HOH	0	-0.045	-0.027	20.484	0.001	0.001	0.000	0.000	0.000	0.000
91	A	2087	HOH	0	-0.038	-0.017	25.781	0.002	0.002	0.000	0.000	0.000	0.000
92	A	2089	HOH	0	-0.046	-0.030	17.551	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	2090	HOH	0	-0.014	-0.018	21.036	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	2091	HOH	0	0.048	0.040	13.886	0.011	0.011	0.000	0.000	0.000	0.000
95	A	2094	HOH	0	-0.067	-0.036	16.087	0.011	0.011	0.000	0.000	0.000	0.000
96	A	2096	HOH	0	-0.050	-0.038	18.622	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	2097	HOH	0	-0.037	-0.025	13.826	0.015	0.015	0.000	0.000	0.000	0.000
98	A	2098	HOH	0	-0.017	-0.016	4.449	0.082	0.108	0.000	-0.005	-0.021	0.000
99	A	2100	HOH	0	-0.027	-0.017	13.442	0.007	0.007	0.000	0.000	0.000	0.000
100	A	2101	HOH	0	-0.015	-0.010	16.922	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	2102	HOH	0	-0.061	-0.039	11.098	0.007	0.007	0.000	0.000	0.000	0.000
102	A	2103	HOH	0	-0.010	-0.016	18.405	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	2106	HOH	0	-0.058	-0.080	12.896	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	2107	HOH	0	-0.026	-0.020	17.040	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	2108	HOH	0	-0.039	-0.054	17.984	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	2109	HOH	0	-0.043	-0.044	21.749	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	2110	HOH	0	-0.039	-0.040	12.274	0.013	0.013	0.000	0.000	0.000	0.000
108	A	2112	HOH	0	-0.053	-0.041	23.379	0.000	0.000	0.000	0.000	0.000	0.000
109	A	2115	HOH	0	-0.053	-0.037	18.902	0.010	0.010	0.000	0.000	0.000	0.000
110	B	2048	HOH	0	-0.008	0.006	27.213	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	2060	HOH	0	0.004	0.008	23.518	-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:2:ACE)