FMO DATABASE

FMODB ID: N6JMQ

Calculation Name: 1SR4-C-Xray547

Preferred Name:

Target Type:

Ligand Name: bromide ion

Ligand 3-letter code: BR

Ligand of Interest (LOI):

PDB ID: 1SR4

Chain ID: C

ChEMBL ID:

UniProt ID: O06522

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	152
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1402746.756414
FMO2-HF: Nuclear repulsion	1343376.180209
FMO2-HF: Total energy	-59370.576205
FMO2-MP2: Total energy	-59544.986699

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(C:25:ASP)

Summations of interaction energy for fragment #1(C:25: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.
-6.908	-5	-0.002	-0.712	-1.194	0

Interaction energy analysis for fragmet #1(C:25:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.033

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].
3	C	27	THR	0	0.027	0.023	3.860	5.147	6.717	-0.009	-0.649	-0.912
10	C	34	LEU	0	-0.058	-0.031	3.450	0.230	0.568	0.007	-0.063	-0.282
4	C	28	THR	0	-0.019	-0.018	5.678	0.404	0.404	0.000	0.000	0.000
5	C	29	TYR	0	-0.014	-0.003	8.620	0.821	0.821	0.000	0.000	0.000
6	C	30	PRO	0	-0.008	-0.013	7.643	-0.825	-0.825	0.000	0.000	0.000
7	C	31	ASP	-1	-0.900	-0.945	8.694	-3.836	-3.836	0.000	0.000	0.000
8	C	32	VAL	0	-0.042	-0.016	8.796	0.551	0.551	0.000	0.000	0.000
9	C	33	GLU	-1	-0.934	-0.964	7.210	-6.630	-6.630	0.000	0.000	0.000
11	C	35	SER	0	0.009	0.005	6.213	1.109	1.109	0.000	0.000	0.000
12	C	36	PRO	0	-0.017	-0.006	9.261	0.505	0.505	0.000	0.000	0.000
13	C	37	PRO	0	-0.002	-0.012	11.167	0.119	0.119	0.000	0.000	0.000
14	C	38	PRO	0	0.015	0.027	13.753	-0.257	-0.257	0.000	0.000	0.000
15	C	39	ARG	1	0.875	0.931	16.986	0.147	0.147	0.000	0.000	0.000
16	C	40	ILE	0	-0.001	-0.004	19.955	-0.054	-0.054	0.000	0.000	0.000
17	C	41	SER	0	-0.015	-0.025	23.265	-0.013	-0.013	0.000	0.000	0.000
18	C	42	LEU	0	-0.010	0.014	25.523	-0.008	-0.008	0.000	0.000	0.000
19	C	43	ARG	1	0.882	0.933	27.350	-0.185	-0.185	0.000	0.000	0.000
20	C	44	SER	0	0.093	0.061	31.116	0.019	0.019	0.000	0.000	0.000
21	C	45	LEU	0	-0.036	-0.041	32.554	-0.035	-0.035	0.000	0.000	0.000
22	C	46	LEU	0	-0.021	0.012	35.516	-0.021	-0.021	0.000	0.000	0.000
23	C	47	THR	0	0.041	0.020	37.253	-0.019	-0.019	0.000	0.000	0.000
24	C	48	ALA	0	-0.019	0.001	35.694	-0.021	-0.021	0.000	0.000	0.000
25	C	49	GLN	0	0.007	-0.001	35.207	-0.001	-0.001	0.000	0.000	0.000
26	C	50	PRO	0	-0.068	-0.036	30.739	0.023	0.023	0.000	0.000	0.000
27	C	51	VAL	0	0.052	0.017	28.560	-0.011	-0.011	0.000	0.000	0.000
28	C	52	LYS	1	0.855	0.928	28.915	-0.195	-0.195	0.000	0.000	0.000
29	C	53	ASN	0	-0.030	-0.021	25.819	0.031	0.031	0.000	0.000	0.000
30	C	54	ASP	-1	-0.836	-0.920	28.209	0.456	0.456	0.000	0.000	0.000
31	C	55	HIS	0	-0.034	-0.008	24.302	0.021	0.021	0.000	0.000	0.000
32	C	56	TYR	0	-0.081	-0.058	22.701	-0.080	-0.080	0.000	0.000	0.000
33	C	57	ASP	-1	-0.793	-0.914	29.397	0.126	0.126	0.000	0.000	0.000
34	C	58	SER	0	-0.045	-0.014	32.565	-0.005	-0.005	0.000	0.000	0.000
35	C	59	HIS	0	0.044	0.017	34.860	-0.002	-0.002	0.000	0.000	0.000
36	C	60	ASN	0	0.005	0.020	29.135	-0.033	-0.033	0.000	0.000	0.000
37	C	61	TYR	0	0.066	0.030	26.574	0.031	0.031	0.000	0.000	0.000
38	C	62	LEU	0	-0.001	0.016	24.172	0.025	0.025	0.000	0.000	0.000
39	C	63	SER	0	0.009	0.019	26.533	0.061	0.061	0.000	0.000	0.000
40	C	64	THR	0	-0.052	-0.048	28.912	0.040	0.040	0.000	0.000	0.000
41	C	65	HIS	0	-0.038	0.001	23.383	0.001	0.001	0.000	0.000	0.000
42	C	66	TRP	0	-0.028	-0.023	21.807	0.080	0.080	0.000	0.000	0.000
43	C	67	GLU	-1	-0.852	-0.927	16.628	0.408	0.408	0.000	0.000	0.000
44	C	68	LEU	0	-0.007	0.003	17.424	0.141	0.141	0.000	0.000	0.000
45	C	69	ILE	0	-0.024	-0.017	12.693	0.030	0.030	0.000	0.000	0.000
46	C	70	ASP	-1	-0.842	-0.920	12.184	2.107	2.107	0.000	0.000	0.000
47	C	71	TYR	0	-0.104	-0.089	12.510	0.708	0.708	0.000	0.000	0.000
48	C	72	LYS	1	0.928	0.948	8.499	-5.959	-5.959	0.000	0.000	0.000
49	C	73	GLY	0	0.009	0.022	12.691	0.149	0.149	0.000	0.000	0.000
50	C	74	LYS	1	0.900	0.929	13.833	-3.081	-3.081	0.000	0.000	0.000
51	C	75	GLU	-1	-0.771	-0.861	18.442	2.085	2.085	0.000	0.000	0.000
52	C	76	TYR	0	-0.025	-0.039	19.838	-0.088	-0.088	0.000	0.000	0.000
53	C	77	GLU	-1	-0.843	-0.893	19.727	1.584	1.584	0.000	0.000	0.000
54	C	78	LYS	1	0.933	0.968	22.829	-1.052	-1.052	0.000	0.000	0.000
55	C	79	LEU	0	-0.034	-0.014	25.878	-0.090	-0.090	0.000	0.000	0.000
56	C	80	ARG	1	0.823	0.891	20.138	-1.484	-1.484	0.000	0.000	0.000
57	C	81	ASP	-1	-0.778	-0.844	24.439	0.661	0.661	0.000	0.000	0.000
58	C	82	GLY	0	0.004	0.004	24.918	-0.050	-0.050	0.000	0.000	0.000
59	C	83	GLY	0	0.013	0.024	23.554	0.002	0.002	0.000	0.000	0.000
60	C	84	THR	0	-0.025	-0.009	17.441	0.126	0.126	0.000	0.000	0.000
61	C	85	LEU	0	0.009	0.007	17.441	-0.106	-0.106	0.000	0.000	0.000
62	C	86	VAL	0	0.007	0.007	16.764	0.231	0.231	0.000	0.000	0.000
63	C	87	GLN	0	-0.018	-0.024	16.112	0.187	0.187	0.000	0.000	0.000
64	C	88	PHE	0	0.018	0.013	18.071	0.001	0.001	0.000	0.000	0.000
65	C	89	LYS	1	0.876	0.914	14.928	-1.028	-1.028	0.000	0.000	0.000
66	C	90	VAL	0	0.024	0.011	19.256	-0.149	-0.149	0.000	0.000	0.000
67	C	91	VAL	0	0.016	0.013	19.450	0.060	0.060	0.000	0.000	0.000
68	C	92	GLY	0	0.008	0.016	18.302	-0.027	-0.027	0.000	0.000	0.000
69	C	93	ALA	0	0.014	0.025	19.232	0.003	0.003	0.000	0.000	0.000
70	C	94	ALA	0	-0.029	-0.026	17.742	0.129	0.129	0.000	0.000	0.000
71	C	95	LYS	1	0.886	0.935	18.720	-0.799	-0.799	0.000	0.000	0.000
72	C	96	CYS	0	-0.016	0.006	17.420	0.061	0.061	0.000	0.000	0.000
73	C	97	PHE	0	0.042	0.026	21.732	-0.055	-0.055	0.000	0.000	0.000
74	C	98	ALA	0	0.030	0.002	24.313	0.101	0.101	0.000	0.000	0.000
75	C	99	PHE	0	0.002	0.016	27.013	-0.060	-0.060	0.000	0.000	0.000
76	C	100	LEU	0	-0.018	-0.018	27.843	-0.005	-0.005	0.000	0.000	0.000
77	C	101	GLY	0	0.023	0.016	30.817	-0.008	-0.008	0.000	0.000	0.000
78	C	102	LYS	1	0.874	0.925	31.556	-0.392	-0.392	0.000	0.000	0.000
79	C	103	GLY	0	0.086	0.062	30.140	-0.039	-0.039	0.000	0.000	0.000
80	C	104	THR	0	-0.078	-0.052	25.259	0.056	0.056	0.000	0.000	0.000
81	C	105	THR	0	0.011	0.018	24.205	-0.045	-0.045	0.000	0.000	0.000
82	C	106	ASP	-1	-0.807	-0.901	20.305	1.372	1.372	0.000	0.000	0.000
83	C	108	LYS	1	0.893	0.935	16.059	-1.633	-1.633	0.000	0.000	0.000
84	C	109	ASP	-1	-0.822	-0.879	19.333	1.073	1.073	0.000	0.000	0.000
85	C	110	THR	0	0.035	0.020	18.280	-0.075	-0.075	0.000	0.000	0.000
86	C	111	ASP	-1	-0.832	-0.891	21.089	1.186	1.186	0.000	0.000	0.000
87	C	112	HIS	1	0.782	0.862	24.329	-1.040	-1.040	0.000	0.000	0.000
88	C	113	THR	0	-0.020	-0.026	21.001	0.003	0.003	0.000	0.000	0.000
89	C	114	VAL	0	-0.069	-0.014	18.390	0.055	0.055	0.000	0.000	0.000
90	C	115	PHE	0	-0.020	-0.012	20.929	-0.138	-0.138	0.000	0.000	0.000
91	C	116	ASN	0	-0.025	-0.031	21.124	0.190	0.190	0.000	0.000	0.000
92	C	117	LEU	0	0.001	0.006	20.481	-0.122	-0.122	0.000	0.000	0.000
93	C	118	ILE	0	0.031	0.012	23.650	0.050	0.050	0.000	0.000	0.000
94	C	119	PRO	0	0.027	0.020	24.857	-0.052	-0.052	0.000	0.000	0.000
95	C	120	THR	0	0.001	-0.020	27.344	-0.022	-0.022	0.000	0.000	0.000
96	C	121	ASN	0	-0.014	-0.021	30.820	0.001	0.001	0.000	0.000	0.000
97	C	122	THR	0	-0.003	-0.005	33.100	-0.033	-0.033	0.000	0.000	0.000
98	C	123	GLY	0	-0.015	0.006	29.412	-0.030	-0.030	0.000	0.000	0.000
99	C	124	ALA	0	-0.005	0.011	28.879	0.019	0.019	0.000	0.000	0.000
100	C	125	PHE	0	-0.012	0.000	23.980	0.031	0.031	0.000	0.000	0.000
101	C	126	LEU	0	0.041	0.028	28.668	-0.030	-0.030	0.000	0.000	0.000
102	C	127	ILE	0	-0.029	-0.015	25.130	0.057	0.057	0.000	0.000	0.000
103	C	128	LYS	1	0.887	0.952	26.509	-0.785	-0.785	0.000	0.000	0.000
104	C	129	ASP	-1	-0.748	-0.882	25.807	0.930	0.930	0.000	0.000	0.000
105	C	130	ALA	0	-0.013	-0.007	22.520	-0.013	-0.013	0.000	0.000	0.000
106	C	131	LEU	0	-0.012	0.003	24.509	0.020	0.020	0.000	0.000	0.000
107	C	132	LEU	0	-0.082	-0.053	26.917	-0.031	-0.031	0.000	0.000	0.000
108	C	133	GLY	0	0.000	0.010	28.714	-0.039	-0.039	0.000	0.000	0.000
109	C	134	PHE	0	-0.036	-0.029	29.676	-0.054	-0.054	0.000	0.000	0.000
110	C	135	CYS	0	0.016	0.014	30.391	0.029	0.029	0.000	0.000	0.000
111	C	136	ILE	0	0.002	0.001	27.325	-0.019	-0.019	0.000	0.000	0.000
112	C	137	THR	0	-0.098	-0.070	31.619	-0.012	-0.012	0.000	0.000	0.000
113	C	138	SER	0	-0.057	-0.048	34.963	0.003	0.003	0.000	0.000	0.000
114	C	139	HIS	0	-0.052	-0.056	36.964	-0.031	-0.031	0.000	0.000	0.000
115	C	140	ASP	-1	-0.863	-0.922	40.518	0.195	0.195	0.000	0.000	0.000
116	C	141	PHE	0	-0.046	-0.037	40.205	0.014	0.014	0.000	0.000	0.000
117	C	142	ASP	-1	-0.940	-0.968	37.934	0.237	0.237	0.000	0.000	0.000
118	C	143	ASP	-1	-0.865	-0.900	38.560	0.356	0.356	0.000	0.000	0.000
119	C	144	LEU	0	-0.012	-0.010	31.106	0.008	0.008	0.000	0.000	0.000
120	C	145	LYS	1	0.828	0.911	34.686	-0.345	-0.345	0.000	0.000	0.000
121	C	146	LEU	0	0.018	0.017	30.072	0.014	0.014	0.000	0.000	0.000
122	C	147	GLU	-1	-0.811	-0.869	33.580	0.386	0.386	0.000	0.000	0.000
123	C	148	PRO	0	-0.005	-0.005	35.100	0.024	0.024	0.000	0.000	0.000
124	C	150	GLY	0	0.011	0.011	36.505	-0.013	-0.013	0.000	0.000	0.000
125	C	151	GLY	0	0.010	0.004	35.095	0.026	0.026	0.000	0.000	0.000
126	C	152	SER	0	-0.037	-0.047	31.378	0.000	0.000	0.000	0.000	0.000
127	C	153	VAL	0	0.007	-0.004	30.570	-0.048	-0.048	0.000	0.000	0.000
128	C	154	SER	0	0.001	-0.006	31.556	-0.022	-0.022	0.000	0.000	0.000
129	C	155	GLY	0	-0.021	-0.013	33.003	-0.023	-0.023	0.000	0.000	0.000
130	C	156	ARG	1	0.787	0.892	35.419	-0.484	-0.484	0.000	0.000	0.000
131	C	157	THR	0	0.000	0.006	36.245	0.004	0.004	0.000	0.000	0.000
132	C	158	PHE	0	0.008	-0.001	34.860	0.004	0.004	0.000	0.000	0.000
133	C	159	SER	0	0.040	0.019	38.151	-0.008	-0.008	0.000	0.000	0.000
134	C	160	LEU	0	0.048	0.005	37.294	0.022	0.022	0.000	0.000	0.000
135	C	161	ALA	0	0.038	0.041	36.591	0.010	0.010	0.000	0.000	0.000
136	C	162	TYR	0	-0.012	-0.020	34.560	0.030	0.030	0.000	0.000	0.000
137	C	163	GLN	0	-0.084	-0.030	32.656	0.024	0.024	0.000	0.000	0.000
138	C	164	TRP	0	-0.006	-0.010	28.860	-0.025	-0.025	0.000	0.000	0.000
139	C	165	GLY	0	0.033	0.011	29.413	0.002	0.002	0.000	0.000	0.000
140	C	166	ILE	0	-0.013	-0.005	22.556	0.011	0.011	0.000	0.000	0.000
141	C	167	LEU	0	0.012	0.008	25.870	-0.041	-0.041	0.000	0.000	0.000
142	C	168	PRO	0	0.037	0.001	25.152	0.019	0.019	0.000	0.000	0.000
143	C	169	PRO	0	-0.030	0.000	23.026	0.021	0.021	0.000	0.000	0.000
144	C	170	PHE	0	0.011	-0.002	26.043	-0.054	-0.054	0.000	0.000	0.000
145	C	171	GLY	0	0.038	0.015	28.690	0.008	0.008	0.000	0.000	0.000
146	C	172	PRO	0	-0.034	0.002	28.997	-0.006	-0.006	0.000	0.000	0.000
147	C	173	SER	0	-0.007	-0.007	27.935	-0.017	-0.017	0.000	0.000	0.000
148	C	174	LYS	1	0.917	0.958	26.168	0.546	0.546	0.000	0.000	0.000
149	C	175	ILE	0	0.039	0.018	27.962	-0.033	-0.033	0.000	0.000	0.000
150	C	176	LEU	0	-0.030	-0.022	24.641	-0.041	-0.041	0.000	0.000	0.000
151	C	177	ILE	0	-0.032	-0.023	28.246	0.050	0.050	0.000	0.000	0.000
152	C	178	PRO	-1	-0.897	-0.929	28.467	-0.648	-0.648	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:25:ASP)