FMO DATABASE

FMODB ID: P7YGK

Calculation Name: 4ERR-A-Xray42

Preferred Name:

Target Type:

Ligand Name: bromide ion

ligand 3-letter code: BR

PDB ID: 4ERR

Chain ID: A

ChEMBL ID:

UniProt ID: A0A3Q0

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	159
LigandCharge	CL-=-1,BR-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-604726.219782
FMO2-HF: Nuclear repulsion	562074.030898
FMO2-HF: Total energy	-42652.188884
FMO2-MP2: Total energy	-42760.429815

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:3589:ACE)

Summations of interaction energy for fragment #1(A:3589: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.
-0.391	2.161	1.197	-1.778	-1.97	-0.011

Interaction energy analysis for fragmet #1(A:3589:ACE)

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 : -0.004

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	3591	GLN	0	0.004	-0.010	3.847	0.862	1.672	-0.010	-0.369	-0.430	0.000
4	A	3592	ILE	0	-0.002	0.013	6.828	0.327	0.327	0.000	0.000	0.000	0.000
5	A	3593	PHE	0	-0.041	-0.008	5.459	-0.265	-0.265	0.000	0.000	0.000	0.000
6	A	3594	THR	0	0.020	0.019	3.073	-0.233	-0.040	0.041	-0.075	-0.159	0.000
7	A	3595	VAL	0	0.038	-0.007	5.924	0.024	0.024	0.000	0.000	0.000	0.000
8	A	3596	GLN	0	0.078	0.065	7.565	-0.177	-0.177	0.000	0.000	0.000	0.000
9	A	3597	GLU	-1	-0.752	-0.857	3.137	2.066	3.145	0.243	-0.548	-0.774	-0.004
10	A	3598	LEU	0	0.044	0.037	7.675	-0.124	-0.124	0.000	0.000	0.000	0.000
11	A	3599	LYS	1	0.933	0.962	10.510	-0.282	-0.282	0.000	0.000	0.000	0.000
12	A	3600	GLU	-1	-0.891	-0.913	10.052	0.683	0.683	0.000	0.000	0.000	0.000
13	A	3601	ARG	1	0.928	0.963	9.821	-0.142	-0.142	0.000	0.000	0.000	0.000
14	A	3602	ALA	0	0.014	0.003	12.881	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	3603	LYS	1	0.917	0.970	14.202	-0.352	-0.352	0.000	0.000	0.000	0.000
16	A	3604	VAL	0	-0.027	0.004	14.342	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	3605	PHE	0	-0.025	0.004	15.952	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	3606	ALA	0	0.082	0.043	19.329	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	3607	LYS	1	0.918	0.984	20.666	-0.152	-0.152	0.000	0.000	0.000	0.000
20	A	3608	PRO	0	-0.004	0.007	22.058	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	3609	ILE	0	0.056	0.042	23.453	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	3610	GLY	0	0.087	0.037	25.332	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	3611	ALA	0	-0.010	0.001	26.977	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	3612	SER	0	0.026	0.027	28.923	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	3613	TYR	0	0.029	0.019	30.005	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	3614	GLN	0	-0.012	-0.005	31.122	0.001	0.001	0.000	0.000	0.000	0.000
27	A	3615	GLY	0	0.026	0.025	32.907	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	3616	ILE	0	-0.016	-0.006	34.084	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	3617	LEU	0	-0.024	-0.006	33.215	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	3618	ASP	-1	-0.800	-0.871	36.880	0.049	0.049	0.000	0.000	0.000	0.000
31	A	3619	GLN	0	0.055	0.039	39.059	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	3620	LEU	0	-0.021	-0.016	39.657	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	3621	ASP	-1	-0.743	-0.847	40.613	0.038	0.038	0.000	0.000	0.000	0.000
34	A	3622	LEU	0	-0.049	-0.013	43.151	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	3623	VAL	0	-0.003	-0.003	45.042	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	3624	HIS	0	0.037	0.027	44.160	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	3625	GLN	0	-0.031	0.017	44.702	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	3626	ALA	0	0.003	0.044	49.230	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	3627	LYS	1	0.917	0.947	51.465	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	3628	GLY	0	0.051	0.024	54.792	0.000	0.000	0.000	0.000	0.000	0.000
41	A	3629	ARG	1	0.945	0.937	55.164	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	3630	ASP	-1	-0.800	-0.881	52.434	0.021	0.021	0.000	0.000	0.000	0.000
43	A	3631	GLN	0	-0.029	0.020	50.325	0.000	0.000	0.000	0.000	0.000	0.000
44	A	3632	ILE	0	-0.011	-0.001	50.335	0.000	0.000	0.000	0.000	0.000	0.000
45	A	3633	ALA	0	-0.012	-0.005	50.441	0.000	0.000	0.000	0.000	0.000	0.000
46	A	3634	ALA	0	0.037	0.019	46.806	0.000	0.000	0.000	0.000	0.000	0.000
47	A	3635	SER	0	0.030	-0.001	45.775	0.001	0.001	0.000	0.000	0.000	0.000
48	A	3636	PHE	0	-0.036	-0.014	45.948	0.000	0.000	0.000	0.000	0.000	0.000
49	A	3637	GLU	-1	-0.796	-0.882	42.756	0.024	0.024	0.000	0.000	0.000	0.000
50	A	3638	LEU	0	-0.005	-0.004	40.325	0.001	0.001	0.000	0.000	0.000	0.000
51	A	3639	ASN	0	-0.033	-0.022	41.010	0.001	0.001	0.000	0.000	0.000	0.000
52	A	3640	LYS	1	0.845	0.924	39.907	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	3641	LYS	1	0.870	0.935	37.684	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	3642	ILE	0	0.056	0.029	36.672	0.002	0.002	0.000	0.000	0.000	0.000
55	A	3643	ASN	0	0.023	0.022	36.507	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	3644	ASP	-1	-0.752	-0.845	35.916	0.022	0.022	0.000	0.000	0.000	0.000
57	A	3645	TYR	0	0.020	0.007	28.579	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	3646	ILE	0	0.014	0.006	31.840	0.001	0.001	0.000	0.000	0.000	0.000
59	A	3647	ALA	0	-0.031	0.019	32.590	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	3648	GLU	-1	-0.997	-1.007	28.676	0.029	0.029	0.000	0.000	0.000	0.000
61	A	3649	HIS	1	0.792	0.899	26.839	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	3650	PRO	0	0.047	0.053	27.896	0.002	0.002	0.000	0.000	0.000	0.000
63	A	3651	THR	0	-0.079	-0.033	22.933	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	3652	SER	0	0.083	0.026	22.771	0.003	0.003	0.000	0.000	0.000	0.000
65	A	3653	GLY	0	0.034	-0.029	20.211	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	3654	ARG	1	0.769	0.857	17.833	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	3655	ASN	0	0.050	0.015	17.940	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	3656	GLN	0	0.041	0.011	19.066	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	3657	ALA	0	0.003	-0.001	13.979	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	3658	LEU	0	-0.001	-0.004	14.548	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	3659	THR	0	-0.001	0.013	16.370	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	3660	GLN	0	0.014	0.005	13.541	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	3661	LEU	0	0.013	0.012	10.469	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	3662	LYS	1	0.927	0.974	13.049	0.050	0.050	0.000	0.000	0.000	0.000
75	A	3663	GLU	-1	-0.758	-0.793	15.790	-0.196	-0.196	0.000	0.000	0.000	0.000
76	A	3664	GLN	0	0.033	0.024	9.584	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	3665	VAL	0	-0.007	-0.007	12.443	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	3666	THR	0	-0.016	-0.017	13.818	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	3667	SER	0	-0.034	-0.019	14.286	0.011	0.011	0.000	0.000	0.000	0.000
80	A	3668	ALA	0	-0.092	-0.035	12.012	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	3669	LEU	0	-0.070	-0.024	14.010	0.009	0.009	0.000	0.000	0.000	0.000
82	A	3670	GLY	0	0.004	0.008	17.353	0.013	0.013	0.000	0.000	0.000	0.000
83	A	3671	LEU	0	-0.003	-0.022	19.927	0.008	0.008	0.000	0.000	0.000	0.000
84	A	3672	NME	0	-0.031	0.008	22.733	0.011	0.011	0.000	0.000	0.000	0.000
85	A	3701	BR-	-1	-0.826	-0.877	23.834	0.047	0.047	0.000	0.000	0.000	0.000
86	A	3702	CL-	-1	-0.803	-0.812	23.578	0.076	0.076	0.000	0.000	0.000	0.000
87	B	3701	BR-	-1	-0.913	-0.958	26.318	0.053	0.053	0.000	0.000	0.000	0.000
88	B	3702	CL-	-1	-0.792	-0.844	25.974	0.049	0.049	0.000	0.000	0.000	0.000
89	A	3801	HOH	0	-0.005	-0.002	7.966	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	3803	HOH	0	-0.027	-0.017	13.970	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	3804	HOH	0	-0.034	-0.018	22.453	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	3805	HOH	0	-0.028	-0.023	34.340	0.000	0.000	0.000	0.000	0.000	0.000
93	A	3806	HOH	0	-0.042	-0.034	25.134	0.000	0.000	0.000	0.000	0.000	0.000
94	A	3807	HOH	0	-0.033	-0.019	35.338	0.001	0.001	0.000	0.000	0.000	0.000
95	A	3808	HOH	0	-0.049	-0.056	21.431	0.005	0.005	0.000	0.000	0.000	0.000
96	A	3809	HOH	0	-0.012	-0.016	20.180	0.000	0.000	0.000	0.000	0.000	0.000
97	A	3810	HOH	0	-0.049	-0.038	43.482	0.001	0.001	0.000	0.000	0.000	0.000
98	A	3811	HOH	0	-0.032	-0.020	28.016	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	3812	HOH	0	0.042	0.022	24.956	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	3813	HOH	0	0.026	0.006	25.015	0.000	0.000	0.000	0.000	0.000	0.000
101	A	3814	HOH	0	-0.024	-0.019	42.499	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	3815	HOH	0	-0.033	-0.026	15.611	0.001	0.001	0.000	0.000	0.000	0.000
103	A	3816	HOH	0	0.029	0.023	18.622	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	3817	HOH	0	0.006	0.003	10.240	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	3818	HOH	0	-0.021	-0.005	24.408	0.000	0.000	0.000	0.000	0.000	0.000
106	A	3819	HOH	0	-0.030	-0.022	54.575	0.000	0.000	0.000	0.000	0.000	0.000
107	A	3821	HOH	0	-0.012	0.002	45.761	0.000	0.000	0.000	0.000	0.000	0.000
108	A	3822	HOH	0	-0.039	-0.041	41.453	0.000	0.000	0.000	0.000	0.000	0.000
109	A	3823	HOH	0	-0.067	-0.067	11.729	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	3824	HOH	0	0.022	0.014	30.598	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	3828	HOH	0	-0.018	-0.023	4.412	-0.269	-0.258	-0.001	-0.005	-0.005	0.000
112	A	3831	HOH	0	-0.004	-0.008	36.456	0.001	0.001	0.000	0.000	0.000	0.000
113	A	3832	HOH	0	-0.003	-0.011	40.507	0.001	0.001	0.000	0.000	0.000	0.000
114	A	3838	HOH	0	-0.032	-0.028	40.336	0.000	0.000	0.000	0.000	0.000	0.000
115	A	3840	HOH	0	-0.030	-0.017	38.280	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	3841	HOH	0	-0.033	-0.029	54.226	0.000	0.000	0.000	0.000	0.000	0.000
117	A	3843	HOH	0	-0.013	-0.006	18.479	0.004	0.004	0.000	0.000	0.000	0.000
118	A	3846	HOH	0	0.006	0.006	20.089	0.006	0.006	0.000	0.000	0.000	0.000
119	A	3847	HOH	0	-0.017	-0.018	32.068	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	3849	HOH	0	-0.027	-0.031	37.017	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	3850	HOH	0	-0.044	-0.030	43.142	0.000	0.000	0.000	0.000	0.000	0.000
122	A	3851	HOH	0	0.022	0.014	6.206	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	3852	HOH	0	-0.047	-0.035	29.354	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	3855	HOH	0	-0.029	-0.036	50.184	0.000	0.000	0.000	0.000	0.000	0.000
125	A	3856	HOH	0	-0.038	-0.037	51.479	0.000	0.000	0.000	0.000	0.000	0.000
126	A	3857	HOH	0	-0.003	-0.020	47.499	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	3858	HOH	0	-0.046	-0.032	18.649	0.007	0.007	0.000	0.000	0.000	0.000
128	A	3864	HOH	0	-0.022	-0.024	19.677	0.005	0.005	0.000	0.000	0.000	0.000
129	A	3866	HOH	0	-0.033	-0.032	43.551	0.000	0.000	0.000	0.000	0.000	0.000
130	A	3867	HOH	0	0.004	0.005	53.870	0.000	0.000	0.000	0.000	0.000	0.000
131	A	3868	HOH	0	-0.025	-0.029	2.729	-1.860	-1.401	0.924	-0.781	-0.602	-0.007
132	A	3870	HOH	0	-0.046	-0.029	48.491	0.000	0.000	0.000	0.000	0.000	0.000
133	A	3871	HOH	0	-0.024	-0.016	29.018	0.001	0.001	0.000	0.000	0.000	0.000
134	A	3872	HOH	0	0.013	0.008	35.942	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	3873	HOH	0	0.006	0.004	22.851	0.003	0.003	0.000	0.000	0.000	0.000
136	A	3875	HOH	0	-0.035	-0.033	32.610	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	3877	HOH	0	0.009	0.012	42.439	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	3880	HOH	0	0.038	0.033	59.391	0.000	0.000	0.000	0.000	0.000	0.000
139	A	3883	HOH	0	-0.051	-0.037	36.985	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	3884	HOH	0	-0.047	-0.028	37.915	0.001	0.001	0.000	0.000	0.000	0.000
141	A	3886	HOH	0	-0.039	-0.032	48.965	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	3887	HOH	0	-0.027	-0.029	42.511	0.000	0.000	0.000	0.000	0.000	0.000
143	A	3891	HOH	0	-0.061	-0.047	40.761	0.000	0.000	0.000	0.000	0.000	0.000
144	A	3898	HOH	0	-0.063	-0.047	11.017	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	3899	HOH	0	-0.012	0.010	39.783	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	3900	HOH	0	-0.001	-0.001	40.283	0.000	0.000	0.000	0.000	0.000	0.000
147	A	3902	HOH	0	-0.019	-0.012	25.873	0.000	0.000	0.000	0.000	0.000	0.000
148	A	3904	HOH	0	0.027	0.016	11.119	0.006	0.006	0.000	0.000	0.000	0.000
149	A	3910	HOH	0	-0.003	-0.002	34.011	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	3911	HOH	0	-0.055	-0.039	36.690	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	3912	HOH	0	-0.040	-0.051	32.838	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	3914	HOH	0	-0.058	-0.077	17.150	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	3916	HOH	0	-0.064	-0.059	12.168	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	3918	HOH	0	-0.023	-0.013	21.916	0.000	0.000	0.000	0.000	0.000	0.000
155	A	3919	HOH	0	-0.023	-0.046	19.588	0.002	0.002	0.000	0.000	0.000	0.000
156	B	3805	HOH	0	-0.009	-0.049	24.110	0.001	0.001	0.000	0.000	0.000	0.000
157	B	3810	HOH	0	0.039	0.024	8.233	0.039	0.039	0.000	0.000	0.000	0.000
158	B	3822	HOH	0	-0.121	-0.117	24.858	0.003	0.003	0.000	0.000	0.000	0.000
159	B	3904	HOH	0	0.024	0.008	22.272	-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:3589:ACE)