FMO DATABASE

FMODB ID: XMR6Z

Calculation Name: 1IHR-A-Xray41

Preferred Name:

Target Type:

Ligand Name: bromide ion

ligand 3-letter code: BR

PDB ID: 1IHR

Chain ID: A

ChEMBL ID:

UniProt ID: P02929

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	135
LigandCharge	BR-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-475843.12039
FMO2-HF: Nuclear repulsion	437508.419614
FMO2-HF: Total energy	-38334.700777
FMO2-MP2: Total energy	-38430.636467

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:164:ACE)

Summations of interaction energy for fragment #1(A:164: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.
8.034	2.089	10.674	-2.81	-1.92	-0.013

Interaction energy analysis for fragmet #1(A:164:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : -0.001

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	166	ARG	1	0.991	0.975	3.797	1.621	2.473	-0.017	-0.353	-0.482	-0.001
4	A	167	ALA	0	0.060	0.045	7.458	0.092	0.092	0.000	0.000	0.000	0.000
5	A	168	GLN	0	0.021	0.002	9.307	0.152	0.152	0.000	0.000	0.000	0.000
6	A	169	ALA	0	0.033	0.028	12.246	0.051	0.051	0.000	0.000	0.000	0.000
7	A	170	LEU	0	-0.009	-0.004	15.706	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	171	ARG	1	0.915	0.951	18.355	0.108	0.108	0.000	0.000	0.000	0.000
9	A	172	ILE	0	-0.027	-0.004	21.650	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	173	GLU	-1	-0.845	-0.914	24.647	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	174	GLY	0	0.027	0.007	28.358	0.000	0.000	0.000	0.000	0.000	0.000
12	A	175	GLN	0	-0.020	-0.003	30.897	0.000	0.000	0.000	0.000	0.000	0.000
13	A	176	VAL	0	0.003	0.005	33.396	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	177	LYS	1	0.956	0.994	35.402	0.027	0.027	0.000	0.000	0.000	0.000
15	A	178	VAL	0	0.013	-0.002	37.362	0.001	0.001	0.000	0.000	0.000	0.000
16	A	179	LYS	1	0.958	0.978	40.156	0.013	0.013	0.000	0.000	0.000	0.000
17	A	180	PHE	0	-0.033	-0.012	42.484	0.000	0.000	0.000	0.000	0.000	0.000
18	A	181	ASP	-1	-0.829	-0.888	44.942	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	182	VAL	0	-0.007	-0.017	46.727	0.000	0.000	0.000	0.000	0.000	0.000
20	A	183	THR	0	-0.069	-0.053	48.342	0.000	0.000	0.000	0.000	0.000	0.000
21	A	184	PRO	0	0.080	0.023	50.727	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	185	ASP	-1	-0.764	-0.787	48.477	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	186	GLY	0	-0.009	-0.001	48.981	0.000	0.000	0.000	0.000	0.000	0.000
24	A	187	ARG	1	0.864	0.949	44.595	0.001	0.001	0.000	0.000	0.000	0.000
25	A	188	VAL	0	-0.014	-0.011	41.164	0.000	0.000	0.000	0.000	0.000	0.000
26	A	189	ASP	-1	-0.773	-0.892	44.246	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	190	ASN	0	-0.054	-0.033	44.998	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	191	VAL	0	0.006	0.007	39.124	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	192	GLN	0	0.030	0.020	40.359	0.000	0.000	0.000	0.000	0.000	0.000
30	A	193	ILE	0	-0.014	-0.018	34.167	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	194	LEU	0	-0.037	-0.011	38.381	0.001	0.001	0.000	0.000	0.000	0.000
32	A	195	SER	0	-0.007	-0.002	35.953	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	196	ALA	0	0.035	0.022	36.659	0.001	0.001	0.000	0.000	0.000	0.000
34	A	197	LYS	1	0.907	0.974	30.592	0.054	0.054	0.000	0.000	0.000	0.000
35	A	198	PRO	0	0.005	0.005	31.665	0.002	0.002	0.000	0.000	0.000	0.000
36	A	199	ALA	0	0.096	0.031	31.948	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	200	ASN	0	0.016	-0.007	27.099	0.000	0.000	0.000	0.000	0.000	0.000
38	A	201	MET	0	-0.016	0.013	27.168	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	202	PHE	0	0.084	0.028	21.213	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	203	GLU	-1	-0.736	-0.782	22.321	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	204	ARG	1	0.913	0.973	22.324	0.044	0.044	0.000	0.000	0.000	0.000
42	A	205	GLU	-1	-0.816	-0.877	23.562	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	206	VAL	0	0.060	0.038	17.967	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	207	LYS	1	0.932	0.972	18.763	0.036	0.036	0.000	0.000	0.000	0.000
45	A	208	ASN	0	-0.058	-0.054	19.615	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	209	ALA	0	0.021	0.015	19.578	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	210	MET	0	-0.013	0.004	13.460	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	211	ARG	1	0.911	0.964	16.383	0.096	0.096	0.000	0.000	0.000	0.000
49	A	212	ARG	1	0.835	0.887	18.581	0.150	0.150	0.000	0.000	0.000	0.000
50	A	213	TRP	0	-0.046	-0.011	11.315	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	214	ARG	1	0.875	0.941	13.606	0.333	0.333	0.000	0.000	0.000	0.000
52	A	215	TYR	0	0.073	0.036	7.218	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	216	GLU	-1	-0.919	-0.968	9.164	-0.594	-0.594	0.000	0.000	0.000	0.000
54	A	217	PRO	0	0.016	0.016	10.887	0.022	0.022	0.000	0.000	0.000	0.000
55	A	218	GLY	0	0.019	0.008	13.115	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	219	LYS	1	0.952	0.983	5.567	1.060	1.060	0.000	0.000	0.000	0.000
57	A	220	PRO	0	0.028	0.016	9.208	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	221	GLY	0	0.056	0.025	8.868	0.025	0.025	0.000	0.000	0.000	0.000
59	A	222	SER	0	-0.037	-0.020	9.952	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	223	GLY	0	0.023	0.011	10.623	0.058	0.058	0.000	0.000	0.000	0.000
61	A	224	ILE	0	-0.004	0.009	6.371	0.081	0.081	0.000	0.000	0.000	0.000
62	A	225	VAL	0	0.008	0.002	8.013	-0.082	-0.082	0.000	0.000	0.000	0.000
63	A	226	VAL	0	0.001	0.003	6.893	0.063	0.063	0.000	0.000	0.000	0.000
64	A	227	ASN	0	0.031	0.028	9.116	0.017	0.017	0.000	0.000	0.000	0.000
65	A	228	ILE	0	-0.015	-0.015	11.629	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	229	LEU	0	0.010	0.011	14.075	0.029	0.029	0.000	0.000	0.000	0.000
67	A	230	PHE	0	-0.011	-0.014	16.443	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	231	LYS	1	0.950	0.975	19.749	0.051	0.051	0.000	0.000	0.000	0.000
69	A	232	ILE	0	-0.005	0.003	23.303	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	233	ASN	0	-0.029	-0.021	26.193	0.010	0.010	0.000	0.000	0.000	0.000
71	A	234	GLY	0	0.038	0.019	29.121	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	235	THR	0	0.001	-0.007	32.384	0.002	0.002	0.000	0.000	0.000	0.000
73	A	236	THR	0	-0.041	-0.019	36.065	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	237	GLU	-1	-0.920	-0.954	39.132	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	238	NME	0	0.020	0.023	40.775	0.002	0.002	0.000	0.000	0.000	0.000
76	A	301	BR-	-1	-0.898	-0.829	7.037	-2.192	-2.183	-0.001	-0.004	-0.004	0.000
77	A	302	BR-	-1	-0.895	-0.886	24.280	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	303	HOH	0	-0.051	-0.035	15.661	0.011	0.011	0.000	0.000	0.000	0.000
79	A	305	HOH	0	-0.054	-0.032	46.250	0.000	0.000	0.000	0.000	0.000	0.000
80	A	306	HOH	0	0.008	0.004	37.862	0.000	0.000	0.000	0.000	0.000	0.000
81	A	307	HOH	0	0.011	0.008	14.286	0.009	0.009	0.000	0.000	0.000	0.000
82	A	308	HOH	0	-0.031	-0.030	7.406	0.052	0.052	0.000	0.000	0.000	0.000
83	A	309	HOH	0	-0.016	-0.013	11.440	0.045	0.045	0.000	0.000	0.000	0.000
84	A	310	HOH	0	-0.035	-0.024	39.150	0.001	0.001	0.000	0.000	0.000	0.000
85	A	311	HOH	0	-0.006	-0.019	23.392	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	312	HOH	0	-0.028	-0.018	48.372	0.000	0.000	0.000	0.000	0.000	0.000
87	A	313	HOH	0	0.013	-0.015	19.758	0.009	0.009	0.000	0.000	0.000	0.000
88	A	314	HOH	0	-0.031	-0.025	15.776	0.004	0.004	0.000	0.000	0.000	0.000
89	A	316	HOH	0	0.032	0.025	27.051	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	317	HOH	0	-0.050	-0.040	7.790	0.066	0.066	0.000	0.000	0.000	0.000
91	A	318	HOH	0	-0.046	-0.063	23.450	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	320	HOH	0	-0.025	-0.019	51.626	0.000	0.000	0.000	0.000	0.000	0.000
93	A	322	HOH	0	0.006	0.019	13.585	0.021	0.021	0.000	0.000	0.000	0.000
94	A	323	HOH	0	-0.032	-0.022	18.608	0.008	0.008	0.000	0.000	0.000	0.000
95	A	324	HOH	0	0.017	0.017	17.639	0.011	0.011	0.000	0.000	0.000	0.000
96	A	325	HOH	0	-0.031	-0.020	5.807	0.177	0.177	0.000	0.000	0.000	0.000
97	A	326	HOH	0	0.011	0.005	26.012	0.001	0.001	0.000	0.000	0.000	0.000
98	A	327	HOH	0	0.005	0.008	23.788	0.000	0.000	0.000	0.000	0.000	0.000
99	A	328	HOH	0	-0.068	-0.055	15.772	0.014	0.014	0.000	0.000	0.000	0.000
100	A	331	HOH	0	-0.025	-0.039	51.388	0.000	0.000	0.000	0.000	0.000	0.000
101	A	332	HOH	0	-0.008	-0.006	42.500	0.000	0.000	0.000	0.000	0.000	0.000
102	A	333	HOH	0	-0.027	-0.024	13.867	0.018	0.018	0.000	0.000	0.000	0.000
103	A	334	HOH	0	-0.034	-0.063	24.075	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	337	HOH	0	-0.038	-0.027	11.258	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	340	HOH	0	-0.012	-0.009	12.447	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	341	HOH	0	-0.004	-0.018	36.182	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	342	HOH	0	-0.080	-0.079	28.940	0.003	0.003	0.000	0.000	0.000	0.000
108	A	344	HOH	0	-0.026	-0.016	6.949	0.079	0.079	0.000	0.000	0.000	0.000
109	A	346	HOH	0	0.046	0.035	26.476	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	348	HOH	0	0.029	0.018	6.259	-0.137	-0.137	0.000	0.000	0.000	0.000
111	A	349	HOH	0	-0.033	-0.021	3.457	0.194	0.721	0.001	-0.215	-0.314	0.000
112	A	356	HOH	0	-0.032	-0.015	49.914	0.000	0.000	0.000	0.000	0.000	0.000
113	A	359	HOH	0	-0.039	-0.018	39.151	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	363	HOH	0	0.037	0.039	25.001	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	364	HOH	0	-0.028	-0.018	8.014	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	365	HOH	0	-0.004	-0.061	5.353	0.366	0.366	0.000	0.000	0.000	0.000
117	A	366	HOH	0	-0.030	-0.022	23.898	0.004	0.004	0.000	0.000	0.000	0.000
118	A	376	HOH	0	-0.024	-0.019	31.732	0.000	0.000	0.000	0.000	0.000	0.000
119	A	377	HOH	0	-0.019	-0.025	47.207	0.000	0.000	0.000	0.000	0.000	0.000
120	A	379	HOH	0	-0.032	-0.026	31.272	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	381	HOH	0	-0.006	-0.008	38.607	0.001	0.001	0.000	0.000	0.000	0.000
122	A	383	HOH	0	-0.014	-0.015	24.566	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	384	HOH	0	-0.036	-0.042	48.571	0.000	0.000	0.000	0.000	0.000	0.000
124	A	389	HOH	0	0.016	0.035	2.428	6.596	-0.737	10.691	-2.238	-1.120	-0.012
125	A	391	HOH	0	0.003	0.000	42.545	0.001	0.001	0.000	0.000	0.000	0.000
126	A	392	HOH	0	-0.029	-0.019	11.213	0.020	0.020	0.000	0.000	0.000	0.000
127	A	403	HOH	0	-0.060	-0.071	22.268	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	409	HOH	0	0.027	0.018	15.271	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	410	HOH	0	0.028	0.012	26.300	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	411	HOH	0	0.004	0.020	28.799	0.000	0.000	0.000	0.000	0.000	0.000
131	B	307	HOH	0	0.013	0.014	41.677	0.000	0.000	0.000	0.000	0.000	0.000
132	B	308	HOH	0	-0.017	-0.012	20.871	-0.005	-0.005	0.000	0.000	0.000	0.000
133	B	310	HOH	0	-0.027	-0.029	20.921	0.005	0.005	0.000	0.000	0.000	0.000
134	B	315	HOH	0	-0.038	-0.019	51.872	0.000	0.000	0.000	0.000	0.000	0.000
135	B	324	HOH	0	0.023	0.009	21.196	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:164:ACE)