FMO DATABASE

FMODB ID: XQV3Y

Calculation Name: 1FM0-D-Xray25

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 1FM0

Chain ID: D

ChEMBL ID:

UniProt ID: P30748

Base Structure: X-ray

Registration Date: 2018-07-25

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	130
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-590294.34164
FMO2-HF: Nuclear repulsion	555616.508937
FMO2-HF: Total energy	-34677.832703
FMO2-MP2: Total energy	-34776.873558

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(D:1:MET)

Summations of interaction energy for fragment #1(D:1: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.
-294.047	-287.117	21.14	-13.48	-14.588	-0.152

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.721 / q_NPA : 0.851

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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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	D	3	LYS	1	0.970	1.011	3.746	35.282	36.967	-0.003	-0.767	-0.915	-0.003
4	D	4	VAL	0	0.007	-0.003	5.602	3.308	3.308	0.000	0.000	0.000	0.000
5	D	5	LEU	0	-0.010	-0.008	8.736	0.772	0.772	0.000	0.000	0.000	0.000
6	D	6	PHE	0	0.043	0.024	11.103	0.669	0.669	0.000	0.000	0.000	0.000
7	D	7	PHE	0	0.021	-0.005	15.458	0.551	0.551	0.000	0.000	0.000	0.000
8	D	8	ALA	0	0.009	-0.007	19.127	0.257	0.257	0.000	0.000	0.000	0.000
9	D	9	GLN	0	0.121	0.055	21.778	-0.608	-0.608	0.000	0.000	0.000	0.000
10	D	10	VAL	0	0.016	0.024	17.192	0.014	0.014	0.000	0.000	0.000	0.000
11	D	11	ARG	1	0.908	0.964	17.173	14.413	14.413	0.000	0.000	0.000	0.000
12	D	12	GLU	-1	-0.968	-0.977	18.351	-12.105	-12.105	0.000	0.000	0.000	0.000
13	D	13	LEU	0	-0.035	-0.010	20.658	0.156	0.156	0.000	0.000	0.000	0.000
14	D	14	VAL	0	0.014	0.006	14.792	0.219	0.219	0.000	0.000	0.000	0.000
15	D	15	GLY	0	0.017	0.017	16.191	-0.346	-0.346	0.000	0.000	0.000	0.000
16	D	16	THR	0	-0.047	-0.034	11.769	-0.099	-0.099	0.000	0.000	0.000	0.000
17	D	17	ASP	-1	-0.788	-0.897	14.604	-16.486	-16.486	0.000	0.000	0.000	0.000
18	D	18	ALA	0	0.003	-0.008	10.028	-0.561	-0.561	0.000	0.000	0.000	0.000
19	D	19	THR	0	0.000	0.054	7.020	0.766	0.766	0.000	0.000	0.000	0.000
20	D	20	GLU	-1	-0.929	-0.954	2.317	-63.246	-60.400	1.775	-1.880	-2.742	-0.017
21	D	21	VAL	0	-0.018	-0.007	3.043	3.507	4.890	0.354	-0.381	-1.356	-0.004
22	D	22	ALA	0	0.045	0.027	2.613	-17.303	-13.935	3.042	-2.819	-3.591	-0.020
23	D	23	ALA	0	-0.018	-0.016	3.389	0.544	0.165	0.045	0.887	-0.553	-0.003
24	D	24	ASP	-1	-0.901	-0.926	4.448	-29.326	-29.205	-0.001	-0.017	-0.103	0.000
25	D	25	PHE	0	0.008	-0.019	7.762	2.995	2.995	0.000	0.000	0.000	0.000
26	D	26	PRO	0	-0.005	0.006	9.916	-1.306	-1.306	0.000	0.000	0.000	0.000
27	D	27	THR	0	0.036	0.010	12.582	-0.124	-0.124	0.000	0.000	0.000	0.000
28	D	28	VAL	0	0.025	0.014	12.654	-1.039	-1.039	0.000	0.000	0.000	0.000
29	D	29	GLU	-1	-0.756	-0.859	13.796	-16.043	-16.043	0.000	0.000	0.000	0.000
30	D	30	ALA	0	-0.010	0.005	13.360	0.246	0.246	0.000	0.000	0.000	0.000
31	D	31	LEU	0	0.014	0.009	8.443	-0.087	-0.087	0.000	0.000	0.000	0.000
32	D	32	ARG	1	0.796	0.875	11.965	15.565	15.565	0.000	0.000	0.000	0.000
33	D	33	GLN	0	-0.041	-0.035	14.717	0.465	0.465	0.000	0.000	0.000	0.000
34	D	34	HIS	0	0.037	0.035	8.568	1.712	1.712	0.000	0.000	0.000	0.000
35	D	35	MET	0	-0.045	-0.024	8.572	0.028	0.028	0.000	0.000	0.000	0.000
36	D	36	ALA	0	0.028	0.016	12.605	0.673	0.673	0.000	0.000	0.000	0.000
37	D	37	ALA	0	0.002	0.004	15.602	0.844	0.844	0.000	0.000	0.000	0.000
38	D	38	GLN	0	-0.071	-0.024	11.702	0.455	0.455	0.000	0.000	0.000	0.000
39	D	39	SER	0	-0.039	-0.019	15.008	0.724	0.724	0.000	0.000	0.000	0.000
40	D	40	ASP	-1	-0.769	-0.874	18.288	-12.001	-12.001	0.000	0.000	0.000	0.000
41	D	41	ARG	1	0.845	0.917	19.755	13.302	13.302	0.000	0.000	0.000	0.000
42	D	42	TRP	0	-0.059	-0.040	10.494	-0.470	-0.470	0.000	0.000	0.000	0.000
43	D	43	ALA	0	0.040	0.037	17.527	-0.299	-0.299	0.000	0.000	0.000	0.000
44	D	44	LEU	0	-0.016	-0.005	19.849	0.164	0.164	0.000	0.000	0.000	0.000
45	D	45	ALA	0	-0.059	-0.031	18.417	0.184	0.184	0.000	0.000	0.000	0.000
46	D	46	LEU	0	0.019	-0.002	14.357	-0.139	-0.139	0.000	0.000	0.000	0.000
47	D	47	GLU	-1	-0.819	-0.890	18.888	-13.460	-13.460	0.000	0.000	0.000	0.000
48	D	48	ASP	-1	-0.875	-0.921	21.895	-11.238	-11.238	0.000	0.000	0.000	0.000
49	D	49	GLY	0	0.015	0.014	23.699	-0.399	-0.399	0.000	0.000	0.000	0.000
50	D	50	LYS	1	0.896	0.952	26.013	10.223	10.223	0.000	0.000	0.000	0.000
51	D	51	LEU	0	0.010	0.030	17.941	-0.099	-0.099	0.000	0.000	0.000	0.000
52	D	52	LEU	0	-0.034	-0.012	20.952	0.185	0.185	0.000	0.000	0.000	0.000
53	D	53	ALA	0	0.041	0.009	16.064	-0.707	-0.707	0.000	0.000	0.000	0.000
54	D	54	ALA	0	-0.047	-0.022	15.894	0.959	0.959	0.000	0.000	0.000	0.000
55	D	55	VAL	0	0.045	0.017	11.690	-1.546	-1.546	0.000	0.000	0.000	0.000
56	D	56	ASN	0	-0.024	-0.020	10.646	-0.131	-0.131	0.000	0.000	0.000	0.000
57	D	57	GLN	0	-0.023	-0.016	12.630	2.055	2.055	0.000	0.000	0.000	0.000
58	D	58	THR	0	0.002	0.017	16.557	1.838	1.838	0.000	0.000	0.000	0.000
59	D	59	LEU	0	-0.013	0.002	17.883	-0.807	-0.807	0.000	0.000	0.000	0.000
60	D	60	VAL	0	-0.005	0.005	16.213	0.509	0.509	0.000	0.000	0.000	0.000
61	D	61	SER	0	0.026	0.013	19.627	0.177	0.177	0.000	0.000	0.000	0.000
62	D	62	PHE	0	0.099	0.025	17.611	-1.046	-1.046	0.000	0.000	0.000	0.000
63	D	63	ASP	-1	-0.815	-0.879	17.359	-15.185	-15.185	0.000	0.000	0.000	0.000
64	D	64	HIS	0	-0.084	-0.034	14.346	0.856	0.856	0.000	0.000	0.000	0.000
65	D	65	PRO	0	0.027	0.013	13.820	-0.809	-0.809	0.000	0.000	0.000	0.000
66	D	66	LEU	0	-0.020	-0.007	8.609	-0.510	-0.510	0.000	0.000	0.000	0.000
67	D	67	THR	0	-0.032	-0.011	7.534	2.170	2.170	0.000	0.000	0.000	0.000
68	D	68	ASP	-1	-0.858	-0.930	1.664	-127.015	-129.821	15.924	-8.289	-4.828	-0.104
69	D	69	GLY	0	-0.015	-0.007	3.157	7.656	8.183	0.005	-0.202	-0.329	-0.001
70	D	70	ASP	-1	-0.766	-0.865	4.649	-26.215	-26.030	-0.001	-0.012	-0.171	0.000
71	D	71	GLU	-1	-0.824	-0.894	6.705	-31.348	-31.348	0.000	0.000	0.000	0.000
72	D	72	VAL	0	0.019	0.006	8.890	3.331	3.331	0.000	0.000	0.000	0.000
73	D	73	ALA	0	-0.042	-0.015	10.969	-0.433	-0.433	0.000	0.000	0.000	0.000
74	D	74	PHE	0	0.044	0.022	11.954	0.755	0.755	0.000	0.000	0.000	0.000
75	D	75	PHE	0	-0.056	-0.037	16.097	0.136	0.136	0.000	0.000	0.000	0.000
76	D	76	PRO	0	0.052	0.036	19.596	0.159	0.159	0.000	0.000	0.000	0.000
77	D	77	PRO	0	0.002	-0.001	23.311	-0.081	-0.081	0.000	0.000	0.000	0.000
78	D	78	VAL	0	0.036	0.021	24.395	0.101	0.101	0.000	0.000	0.000	0.000
79	D	79	THR	0	-0.031	-0.017	26.928	0.426	0.426	0.000	0.000	0.000	0.000
80	D	80	GLY	0	0.006	0.017	29.375	0.189	0.189	0.000	0.000	0.000	0.000
81	D	81	GLY	-1	-0.841	-0.912	30.533	-8.900	-8.900	0.000	0.000	0.000	0.000
82	D	303	CL-	-1	-0.868	-0.883	19.762	-14.994	-14.994	0.000	0.000	0.000	0.000
83	D	304	HOH	0	-0.001	-0.001	20.667	0.029	0.029	0.000	0.000	0.000	0.000
84	D	305	HOH	0	-0.024	-0.014	17.475	-0.056	-0.056	0.000	0.000	0.000	0.000
85	D	306	HOH	0	-0.031	-0.030	26.592	0.101	0.101	0.000	0.000	0.000	0.000
86	D	307	HOH	0	-0.042	-0.025	15.250	-0.518	-0.518	0.000	0.000	0.000	0.000
87	D	308	HOH	0	0.005	0.004	27.147	-0.041	-0.041	0.000	0.000	0.000	0.000
88	D	309	HOH	0	-0.036	-0.053	17.695	0.198	0.198	0.000	0.000	0.000	0.000
89	D	310	HOH	0	-0.026	-0.013	32.269	-0.117	-0.117	0.000	0.000	0.000	0.000
90	D	311	HOH	0	-0.023	-0.015	14.125	-0.194	-0.194	0.000	0.000	0.000	0.000
91	D	314	HOH	0	-0.037	-0.024	21.578	0.021	0.021	0.000	0.000	0.000	0.000
92	D	316	HOH	0	-0.042	-0.025	37.661	0.083	0.083	0.000	0.000	0.000	0.000
93	D	317	HOH	0	-0.061	-0.045	10.938	0.631	0.631	0.000	0.000	0.000	0.000
94	D	319	HOH	0	-0.022	-0.016	23.286	0.189	0.189	0.000	0.000	0.000	0.000
95	D	320	HOH	0	-0.006	-0.001	17.475	0.032	0.032	0.000	0.000	0.000	0.000
96	D	321	HOH	0	0.017	0.009	19.125	0.132	0.132	0.000	0.000	0.000	0.000
97	D	322	HOH	0	-0.039	-0.027	18.408	0.352	0.352	0.000	0.000	0.000	0.000
98	D	324	HOH	0	-0.037	-0.026	25.907	0.218	0.218	0.000	0.000	0.000	0.000
99	D	325	HOH	0	-0.042	-0.021	10.433	0.747	0.747	0.000	0.000	0.000	0.000
100	D	326	HOH	0	-0.038	-0.020	29.748	-0.071	-0.071	0.000	0.000	0.000	0.000
101	D	328	HOH	0	-0.062	-0.031	36.438	0.077	0.077	0.000	0.000	0.000	0.000
102	D	329	HOH	0	-0.057	-0.071	10.410	-0.193	-0.193	0.000	0.000	0.000	0.000
103	D	330	HOH	0	0.022	0.016	23.806	-0.123	-0.123	0.000	0.000	0.000	0.000
104	D	331	HOH	0	0.003	0.003	17.183	0.107	0.107	0.000	0.000	0.000	0.000
105	D	333	HOH	0	-0.041	-0.018	10.948	-0.127	-0.127	0.000	0.000	0.000	0.000
106	D	334	HOH	0	-0.022	-0.014	15.756	-0.009	-0.009	0.000	0.000	0.000	0.000
107	D	335	HOH	0	-0.030	-0.024	13.025	0.272	0.272	0.000	0.000	0.000	0.000
108	D	337	HOH	0	-0.040	-0.030	17.437	0.301	0.301	0.000	0.000	0.000	0.000
109	D	339	HOH	0	-0.041	-0.030	13.372	0.673	0.673	0.000	0.000	0.000	0.000
110	D	340	HOH	0	-0.040	-0.025	20.955	0.310	0.310	0.000	0.000	0.000	0.000
111	D	342	HOH	0	-0.058	-0.042	21.510	0.094	0.094	0.000	0.000	0.000	0.000
112	D	343	HOH	0	-0.035	-0.026	15.925	0.267	0.267	0.000	0.000	0.000	0.000
113	D	346	HOH	0	-0.027	-0.020	21.194	-0.038	-0.038	0.000	0.000	0.000	0.000
114	D	347	HOH	0	-0.061	-0.047	23.596	-0.133	-0.133	0.000	0.000	0.000	0.000
115	D	348	HOH	0	-0.036	-0.030	21.314	-0.035	-0.035	0.000	0.000	0.000	0.000
116	D	355	HOH	0	-0.018	-0.016	6.641	-1.088	-1.088	0.000	0.000	0.000	0.000
117	D	360	HOH	0	-0.038	-0.017	21.918	0.230	0.230	0.000	0.000	0.000	0.000
118	D	361	HOH	0	-0.029	-0.026	8.318	-0.949	-0.949	0.000	0.000	0.000	0.000
119	D	364	HOH	0	-0.034	-0.018	14.724	-0.302	-0.302	0.000	0.000	0.000	0.000
120	D	368	HOH	0	-0.054	-0.046	19.583	-0.075	-0.075	0.000	0.000	0.000	0.000
121	D	372	HOH	0	-0.030	-0.021	18.417	-0.016	-0.016	0.000	0.000	0.000	0.000
122	D	374	HOH	0	-0.074	-0.053	23.253	0.006	0.006	0.000	0.000	0.000	0.000
123	D	379	HOH	0	-0.029	-0.016	24.144	0.205	0.205	0.000	0.000	0.000	0.000
124	D	381	HOH	0	-0.014	-0.012	21.880	0.076	0.076	0.000	0.000	0.000	0.000
125	D	382	HOH	0	-0.037	-0.017	26.454	0.176	0.176	0.000	0.000	0.000	0.000
126	D	383	HOH	0	-0.065	-0.047	7.505	0.390	0.390	0.000	0.000	0.000	0.000
127	E	303	HOH	0	0.023	0.013	28.145	-0.030	-0.030	0.000	0.000	0.000	0.000
128	E	304	HOH	0	-0.001	0.004	13.034	0.698	0.698	0.000	0.000	0.000	0.000
129	E	308	HOH	0	-0.048	-0.035	28.577	0.118	0.118	0.000	0.000	0.000	0.000
130	E	337	HOH	0	-0.025	-0.018	20.809	0.306	0.306	0.000	0.000	0.000	0.000

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