FMO DATABASE

FMODB ID: XVV81

Calculation Name: 2EVB-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EVB

Chain ID: A

ChEMBL ID:

UniProt ID: O59021

Base Structure: X-ray

Registration Date: 2019-02-15

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	123
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-510817.406058
FMO2-HF: Nuclear repulsion	478779.385145
FMO2-HF: Total energy	-32038.020913
FMO2-MP2: Total energy	-32128.377063

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:73:MET)

Summations of interaction energy for fragment #1(A:73:MET)

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.
-0.455	1.255	0.433	0.282	-2.425	-0.004

Interaction energy analysis for fragmet #1(A:73:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.022

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

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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	75	VAL	0	-0.002	-0.005	3.062	0.246	1.872	0.433	0.298	-2.357	-0.004
4	A	76	SER	0	0.000	-0.001	4.327	-0.153	-0.069	0.000	-0.016	-0.068	0.000
5	A	77	GLU	-1	-0.844	-0.884	7.009	-0.577	-0.577	0.000	0.000	0.000	0.000
6	A	78	ASN	0	-0.019	0.011	10.148	0.036	0.036	0.000	0.000	0.000	0.000
7	A	79	VAL	0	0.046	0.021	13.201	0.029	0.029	0.000	0.000	0.000	0.000
8	A	80	VAL	0	0.000	0.034	15.546	0.007	0.007	0.000	0.000	0.000	0.000
9	A	81	SER	0	0.057	0.023	18.103	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	82	ALA	0	0.005	0.012	20.182	0.026	0.026	0.000	0.000	0.000	0.000
11	A	83	PRO	0	0.007	0.007	23.238	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	84	MET	0	-0.013	0.003	24.934	0.006	0.006	0.000	0.000	0.000	0.000
13	A	85	PRO	0	0.035	0.026	27.569	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	86	GLY	0	0.035	0.055	29.095	0.013	0.013	0.000	0.000	0.000	0.000
15	A	87	LYS	1	0.927	1.000	30.507	0.047	0.047	0.000	0.000	0.000	0.000
16	A	88	VAL	0	0.017	0.019	27.952	0.009	0.009	0.000	0.000	0.000	0.000
17	A	89	LEU	0	-0.040	-0.010	31.082	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	90	ARG	1	0.890	0.934	32.741	0.029	0.029	0.000	0.000	0.000	0.000
19	A	91	VAL	0	-0.010	-0.001	27.675	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	92	LEU	0	-0.025	-0.009	29.463	0.003	0.003	0.000	0.000	0.000	0.000
21	A	93	VAL	0	-0.002	0.042	25.202	0.008	0.008	0.000	0.000	0.000	0.000
22	A	94	ARG	1	0.990	0.991	27.655	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	95	VAL	0	0.029	0.020	22.423	0.007	0.007	0.000	0.000	0.000	0.000
24	A	96	GLY	0	0.027	0.023	23.285	0.003	0.003	0.000	0.000	0.000	0.000
25	A	97	ASP	-1	-0.787	-0.866	24.541	0.021	0.021	0.000	0.000	0.000	0.000
26	A	98	ARG	1	0.952	0.976	24.182	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	99	VAL	0	0.000	-0.004	22.348	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	100	ARG	1	0.877	0.933	24.103	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	101	VAL	0	0.018	0.021	23.574	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	102	GLY	0	0.021	0.000	24.745	0.000	0.000	0.000	0.000	0.000	0.000
31	A	103	GLN	0	-0.089	-0.023	26.664	0.003	0.003	0.000	0.000	0.000	0.000
32	A	104	GLY	0	0.083	0.050	26.827	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	105	LEU	0	-0.021	-0.018	22.519	0.002	0.002	0.000	0.000	0.000	0.000
34	A	106	LEU	0	0.004	0.003	25.779	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	107	VAL	0	0.006	0.021	28.965	0.004	0.004	0.000	0.000	0.000	0.000
36	A	108	LEU	0	0.008	0.002	27.800	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	109	GLU	-1	-0.881	-0.892	31.394	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	110	ALA	0	0.044	-0.003	32.104	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	111	MET	0	-0.011	-0.004	31.961	0.006	0.006	0.000	0.000	0.000	0.000
40	A	112	LYS	1	0.922	0.964	36.400	0.026	0.026	0.000	0.000	0.000	0.000
41	A	113	MET	0	0.005	0.003	36.517	0.005	0.005	0.000	0.000	0.000	0.000
42	A	114	GLU	-1	-0.855	-0.928	35.595	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	115	ASN	0	-0.023	-0.012	31.534	0.010	0.010	0.000	0.000	0.000	0.000
44	A	116	GLU	-1	-0.846	-0.889	30.608	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	117	ILE	0	-0.007	-0.005	24.602	0.003	0.003	0.000	0.000	0.000	0.000
46	A	118	PRO	0	0.028	0.016	24.997	0.001	0.001	0.000	0.000	0.000	0.000
47	A	119	SER	0	0.034	0.013	21.910	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	120	PRO	0	0.007	0.009	18.762	0.013	0.013	0.000	0.000	0.000	0.000
49	A	121	ARG	1	0.878	0.916	14.350	-0.103	-0.103	0.000	0.000	0.000	0.000
50	A	122	ASP	-1	-0.771	-0.856	20.697	0.089	0.089	0.000	0.000	0.000	0.000
51	A	123	GLY	0	-0.002	-0.012	19.504	0.016	0.016	0.000	0.000	0.000	0.000
52	A	124	VAL	0	0.001	0.012	19.373	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	125	VAL	0	0.019	0.025	19.456	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	126	LYS	1	0.893	0.961	13.038	0.027	0.027	0.000	0.000	0.000	0.000
55	A	127	ARG	1	0.926	0.954	15.454	0.135	0.135	0.000	0.000	0.000	0.000
56	A	128	ILE	0	0.010	0.015	20.260	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	129	LEU	0	-0.036	-0.013	17.578	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	130	VAL	0	0.000	0.027	21.913	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	131	LYS	1	0.959	0.982	25.385	0.121	0.121	0.000	0.000	0.000	0.000
60	A	132	GLU	-1	-0.841	-0.929	28.950	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	133	GLY	0	0.007	-0.004	32.245	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	134	GLU	-1	-0.839	-0.882	26.012	-0.141	-0.141	0.000	0.000	0.000	0.000
63	A	135	ALA	0	-0.011	-0.002	30.355	0.006	0.006	0.000	0.000	0.000	0.000
64	A	136	VAL	0	0.005	-0.005	25.306	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	137	ASP	-1	-0.771	-0.906	24.745	-0.133	-0.133	0.000	0.000	0.000	0.000
66	A	138	THR	0	-0.008	-0.017	23.072	0.001	0.001	0.000	0.000	0.000	0.000
67	A	139	GLY	0	-0.010	0.006	20.110	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	140	GLN	0	-0.022	0.010	18.888	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	141	PRO	0	0.026	-0.001	16.737	0.035	0.035	0.000	0.000	0.000	0.000
70	A	142	LEU	0	-0.006	0.004	19.043	0.010	0.010	0.000	0.000	0.000	0.000
71	A	143	ILE	0	0.002	-0.007	20.315	0.008	0.008	0.000	0.000	0.000	0.000
72	A	144	GLU	-1	-0.850	-0.919	13.378	-0.163	-0.163	0.000	0.000	0.000	0.000
73	A	145	LEU	0	-0.076	-0.048	16.027	0.022	0.022	0.000	0.000	0.000	0.000
74	A	146	GLY	-1	-0.885	-0.949	14.774	0.171	0.171	0.000	0.000	0.000	0.000
75	A	147	HOH	0	-0.027	-0.022	22.815	0.003	0.003	0.000	0.000	0.000	0.000
76	A	148	HOH	0	-0.035	-0.026	24.882	0.004	0.004	0.000	0.000	0.000	0.000
77	A	149	HOH	0	0.035	0.018	28.407	0.002	0.002	0.000	0.000	0.000	0.000
78	A	150	HOH	0	-0.013	-0.019	24.717	0.001	0.001	0.000	0.000	0.000	0.000
79	A	151	HOH	0	0.027	0.019	22.578	0.002	0.002	0.000	0.000	0.000	0.000
80	A	152	HOH	0	-0.043	-0.026	21.103	0.006	0.006	0.000	0.000	0.000	0.000
81	A	153	HOH	0	-0.033	-0.030	21.693	0.008	0.008	0.000	0.000	0.000	0.000
82	A	156	HOH	0	0.017	0.036	28.446	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	157	HOH	0	-0.026	-0.021	28.044	0.001	0.001	0.000	0.000	0.000	0.000
84	A	158	HOH	0	-0.045	-0.040	29.688	0.003	0.003	0.000	0.000	0.000	0.000
85	A	159	HOH	0	-0.040	-0.033	26.237	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	160	HOH	0	-0.069	-0.068	12.226	0.023	0.023	0.000	0.000	0.000	0.000
87	A	161	HOH	0	-0.047	-0.034	29.747	0.003	0.003	0.000	0.000	0.000	0.000
88	A	162	HOH	0	-0.015	-0.008	21.494	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	163	HOH	0	-0.007	-0.012	28.528	0.002	0.002	0.000	0.000	0.000	0.000
90	A	165	HOH	0	-0.027	-0.014	33.330	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	167	HOH	0	-0.053	-0.034	25.027	0.002	0.002	0.000	0.000	0.000	0.000
92	A	169	HOH	0	-0.023	-0.019	28.896	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	171	HOH	0	0.038	0.019	30.794	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	172	HOH	0	-0.034	-0.017	25.215	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	179	HOH	0	-0.061	-0.070	38.880	0.001	0.001	0.000	0.000	0.000	0.000
96	A	183	HOH	0	-0.065	-0.042	27.766	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	186	HOH	0	0.012	0.004	31.047	0.002	0.002	0.000	0.000	0.000	0.000
98	A	190	HOH	0	-0.038	-0.032	27.312	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	192	HOH	0	-0.058	-0.057	34.435	0.001	0.001	0.000	0.000	0.000	0.000
100	A	193	HOH	0	-0.025	-0.017	38.382	0.000	0.000	0.000	0.000	0.000	0.000
101	A	198	HOH	0	-0.027	-0.018	21.044	0.005	0.005	0.000	0.000	0.000	0.000
102	A	201	HOH	0	0.028	0.014	30.677	0.003	0.003	0.000	0.000	0.000	0.000
103	A	205	HOH	0	-0.060	-0.088	32.187	0.002	0.002	0.000	0.000	0.000	0.000
104	A	209	HOH	0	-0.098	-0.104	27.351	0.001	0.001	0.000	0.000	0.000	0.000
105	A	210	HOH	0	0.046	0.037	31.059	0.002	0.002	0.000	0.000	0.000	0.000
106	A	211	HOH	0	0.000	0.001	41.303	0.000	0.000	0.000	0.000	0.000	0.000
107	A	215	HOH	0	-0.038	-0.032	25.485	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	217	HOH	0	-0.024	-0.016	24.947	0.005	0.005	0.000	0.000	0.000	0.000
109	A	218	HOH	0	0.006	0.012	17.782	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	220	HOH	0	0.013	0.005	22.003	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	229	HOH	0	-0.047	-0.032	35.571	0.000	0.000	0.000	0.000	0.000	0.000
112	A	233	HOH	0	-0.049	-0.059	14.581	0.005	0.005	0.000	0.000	0.000	0.000
113	A	236	HOH	0	-0.061	-0.042	17.019	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	239	HOH	0	0.006	-0.004	27.866	0.002	0.002	0.000	0.000	0.000	0.000
115	A	240	HOH	0	0.001	0.005	36.580	0.001	0.001	0.000	0.000	0.000	0.000
116	A	241	HOH	0	0.000	0.007	37.959	0.001	0.001	0.000	0.000	0.000	0.000
117	A	243	HOH	0	-0.019	0.004	34.268	0.003	0.003	0.000	0.000	0.000	0.000
118	A	244	HOH	0	-0.035	-0.019	30.505	0.000	0.000	0.000	0.000	0.000	0.000
119	A	248	HOH	0	-0.047	-0.030	24.214	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	249	HOH	0	-0.062	-0.058	34.561	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	250	HOH	0	-0.026	-0.035	22.095	0.000	0.000	0.000	0.000	0.000	0.000
122	A	254	HOH	0	-0.042	-0.034	33.480	0.001	0.001	0.000	0.000	0.000	0.000
123	A	255	HOH	0	0.005	0.001	26.299	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:73:MET)