FMO DATABASE

FMODB ID: PLL49

Calculation Name: 2FCJ-A-Xray13

Preferred Name:

Target Type:

Ligand Name: 2-(n-morpholino)-ethanesulfonic acid

ligand 3-letter code: MES

PDB ID: 2FCJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5KVJ9

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

Apendix: None

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	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	115
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-956319.363955
FMO2-HF: Nuclear repulsion	910229.323691
FMO2-HF: Total energy	-46090.040264
FMO2-MP2: Total energy	-46224.506508

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-83.767	-81.636	-0.009	-0.793	-1.329	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.909

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].
3	A	3	ARG	1	0.996	1.007	3.738	24.209	26.115	-0.007	-0.780	-1.119
4	A	4	VAL	0	0.018	0.002	4.673	-0.287	-0.148	-0.001	-0.008	-0.130
5	A	5	GLU	-1	-0.895	-0.951	7.174	-23.787	-23.787	0.000	0.000	0.000
6	A	6	LYS	1	0.874	0.957	10.618	23.769	23.769	0.000	0.000	0.000
7	A	7	VAL	0	0.002	0.001	11.769	-0.955	-0.955	0.000	0.000	0.000
8	A	8	ILE	0	-0.018	0.000	14.486	0.819	0.819	0.000	0.000	0.000
9	A	9	ILE	0	-0.005	0.002	17.166	-0.136	-0.136	0.000	0.000	0.000
10	A	10	VAL	0	-0.007	-0.011	19.974	0.300	0.300	0.000	0.000	0.000
11	A	11	GLU	-1	-0.852	-0.925	22.396	-9.851	-9.851	0.000	0.000	0.000
12	A	12	GLY	0	0.062	0.026	24.899	0.201	0.201	0.000	0.000	0.000
13	A	13	ARG	1	0.978	0.967	21.099	11.503	11.503	0.000	0.000	0.000
14	A	14	SER	0	-0.001	-0.019	21.987	-0.390	-0.390	0.000	0.000	0.000
15	A	15	ASP	-1	-0.797	-0.893	22.974	-11.481	-11.481	0.000	0.000	0.000
16	A	16	LYS	1	0.910	0.963	15.874	14.778	14.778	0.000	0.000	0.000
17	A	17	GLN	0	-0.053	-0.040	18.113	-1.067	-1.067	0.000	0.000	0.000
18	A	18	LYS	1	0.854	0.938	18.890	10.700	10.700	0.000	0.000	0.000
19	A	19	VAL	0	0.044	0.012	16.318	-0.223	-0.223	0.000	0.000	0.000
20	A	20	ALA	0	0.002	-0.010	14.384	-0.673	-0.673	0.000	0.000	0.000
21	A	21	ALA	0	-0.058	-0.014	14.738	-0.804	-0.804	0.000	0.000	0.000
22	A	22	VAL	0	-0.017	-0.016	17.309	-0.092	-0.092	0.000	0.000	0.000
23	A	23	LEU	0	-0.023	0.009	12.595	-0.153	-0.153	0.000	0.000	0.000
24	A	24	ASN	0	-0.074	-0.057	12.263	-0.139	-0.139	0.000	0.000	0.000
25	A	25	GLU	-1	-0.792	-0.874	8.657	-27.011	-27.011	0.000	0.000	0.000
26	A	26	PRO	0	-0.070	-0.035	4.361	1.336	1.422	-0.001	-0.005	-0.080
27	A	27	VAL	0	0.039	0.020	7.406	-0.247	-0.247	0.000	0.000	0.000
28	A	28	VAL	0	-0.009	0.005	10.135	0.354	0.354	0.000	0.000	0.000
29	A	29	ILE	0	0.013	0.012	11.810	1.000	1.000	0.000	0.000	0.000
30	A	30	VAL	0	0.009	0.004	15.159	0.131	0.131	0.000	0.000	0.000
31	A	31	CYS	0	-0.094	-0.037	17.825	0.404	0.404	0.000	0.000	0.000
32	A	32	THR	0	-0.007	-0.029	20.985	-0.082	-0.082	0.000	0.000	0.000
33	A	33	ASN	0	-0.079	-0.039	22.870	0.228	0.228	0.000	0.000	0.000
34	A	34	GLY	0	0.037	0.039	25.854	0.374	0.374	0.000	0.000	0.000
35	A	35	THR	0	-0.018	-0.007	28.232	-0.078	-0.078	0.000	0.000	0.000
36	A	36	ILE	0	0.050	0.026	24.483	-0.089	-0.089	0.000	0.000	0.000
37	A	37	SER	0	-0.011	0.001	28.536	0.112	0.112	0.000	0.000	0.000
38	A	38	ASP	-1	-0.711	-0.863	28.939	-9.217	-9.217	0.000	0.000	0.000
39	A	39	ALA	0	0.034	0.020	29.274	-0.200	-0.200	0.000	0.000	0.000
40	A	40	ARG	1	0.965	0.980	23.054	11.012	11.012	0.000	0.000	0.000
41	A	41	LEU	0	-0.043	-0.015	24.415	-0.396	-0.396	0.000	0.000	0.000
42	A	42	GLU	-1	-0.907	-0.957	24.931	-10.226	-10.226	0.000	0.000	0.000
43	A	43	GLU	-1	-0.934	-0.962	23.479	-11.470	-11.470	0.000	0.000	0.000
44	A	44	LEU	0	-0.035	-0.019	18.662	-0.504	-0.504	0.000	0.000	0.000
45	A	45	ALA	0	-0.020	-0.021	20.463	-0.677	-0.677	0.000	0.000	0.000
46	A	46	ASP	-1	-0.900	-0.947	21.731	-12.063	-12.063	0.000	0.000	0.000
47	A	47	GLU	-1	-1.049	-1.029	17.737	-14.865	-14.865	0.000	0.000	0.000
48	A	48	LEU	0	-0.113	-0.061	15.465	-1.129	-1.129	0.000	0.000	0.000
49	A	49	GLU	-1	-0.857	-0.916	17.931	-14.328	-14.328	0.000	0.000	0.000
50	A	50	GLY	0	-0.055	-0.029	17.392	-0.812	-0.812	0.000	0.000	0.000
51	A	51	TYR	0	-0.131	-0.060	11.091	-1.685	-1.685	0.000	0.000	0.000
52	A	52	ASP	-1	-0.863	-0.920	14.696	-16.862	-16.862	0.000	0.000	0.000
53	A	53	VAL	0	0.014	-0.003	15.820	-0.582	-0.582	0.000	0.000	0.000
54	A	54	TYR	0	-0.018	-0.019	16.492	1.047	1.047	0.000	0.000	0.000
55	A	55	LEU	0	-0.036	-0.012	20.021	-0.134	-0.134	0.000	0.000	0.000
56	A	56	LEU	0	-0.048	-0.026	21.755	0.314	0.314	0.000	0.000	0.000
57	A	57	ALA	0	0.017	0.003	23.707	-0.019	-0.019	0.000	0.000	0.000
58	A	58	ASP	-1	-0.800	-0.895	26.967	-10.089	-10.089	0.000	0.000	0.000
59	A	59	ALA	0	-0.098	-0.051	29.816	0.107	0.107	0.000	0.000	0.000
60	A	60	ASP	-1	-0.842	-0.936	32.646	-8.667	-8.667	0.000	0.000	0.000
61	A	61	GLU	-1	-0.929	-0.975	34.579	-7.969	-7.969	0.000	0.000	0.000
62	A	62	ALA	0	-0.031	-0.009	32.956	-0.018	-0.018	0.000	0.000	0.000
63	A	63	GLY	0	0.094	0.048	30.488	-0.177	-0.177	0.000	0.000	0.000
64	A	64	GLU	-1	-0.910	-0.960	30.965	-9.030	-9.030	0.000	0.000	0.000
65	A	65	LYS	1	0.845	0.918	33.526	8.332	8.332	0.000	0.000	0.000
66	A	66	LEU	0	0.035	0.027	26.179	0.006	0.006	0.000	0.000	0.000
67	A	67	ARG	1	0.854	0.919	26.603	10.397	10.397	0.000	0.000	0.000
68	A	68	ARG	1	0.894	0.939	30.203	8.071	8.071	0.000	0.000	0.000
69	A	69	GLN	0	-0.091	-0.061	30.133	-0.014	-0.014	0.000	0.000	0.000
70	A	70	PHE	0	0.083	0.022	23.159	-0.006	-0.006	0.000	0.000	0.000
71	A	71	ARG	1	0.912	0.970	28.602	9.071	9.071	0.000	0.000	0.000
72	A	72	ARG	1	0.760	0.880	30.822	8.885	8.885	0.000	0.000	0.000
73	A	73	MET	0	-0.045	-0.032	29.010	0.243	0.243	0.000	0.000	0.000
74	A	74	PHE	0	0.010	0.025	20.441	-0.186	-0.186	0.000	0.000	0.000
75	A	75	PRO	0	-0.026	-0.017	26.017	-0.173	-0.173	0.000	0.000	0.000
76	A	76	GLU	-1	-0.856	-0.931	22.764	-11.930	-11.930	0.000	0.000	0.000
77	A	77	ALA	0	-0.052	-0.002	22.025	-0.508	-0.508	0.000	0.000	0.000
78	A	78	GLU	-1	-0.890	-0.949	21.926	-12.856	-12.856	0.000	0.000	0.000
79	A	79	HIS	0	-0.076	-0.033	23.080	-0.010	-0.010	0.000	0.000	0.000
80	A	80	LEU	0	0.000	0.011	20.323	0.115	0.115	0.000	0.000	0.000
81	A	81	TYR	0	-0.008	-0.012	24.862	0.252	0.252	0.000	0.000	0.000
82	A	82	ILE	0	-0.012	0.002	26.397	-0.257	-0.257	0.000	0.000	0.000
83	A	83	ASP	-1	-0.874	-0.943	28.512	-8.717	-8.717	0.000	0.000	0.000
84	A	84	ARG	1	0.978	0.975	31.950	8.585	8.585	0.000	0.000	0.000
85	A	85	ALA	0	-0.049	-0.020	34.302	0.192	0.192	0.000	0.000	0.000
86	A	86	TYR	0	0.003	-0.018	31.568	0.129	0.129	0.000	0.000	0.000
87	A	87	ARG	1	0.938	0.996	33.363	8.131	8.131	0.000	0.000	0.000
88	A	88	GLU	-1	-0.876	-0.945	30.493	-9.042	-9.042	0.000	0.000	0.000
89	A	89	VAL	0	0.003	-0.011	23.874	-0.111	-0.111	0.000	0.000	0.000
90	A	90	ALA	0	-0.008	-0.017	26.773	-0.233	-0.233	0.000	0.000	0.000
91	A	91	ALA	0	-0.022	-0.006	28.041	0.036	0.036	0.000	0.000	0.000
92	A	92	ALA	0	-0.032	0.003	27.479	0.103	0.103	0.000	0.000	0.000
93	A	93	PRO	0	-0.002	0.006	27.926	-0.273	-0.273	0.000	0.000	0.000
94	A	94	ILE	0	0.023	0.003	22.560	-0.175	-0.175	0.000	0.000	0.000
95	A	95	TRP	0	0.069	0.041	23.904	-0.444	-0.444	0.000	0.000	0.000
96	A	96	HIS	0	0.018	0.015	25.321	-0.176	-0.176	0.000	0.000	0.000
97	A	97	LEU	0	0.037	0.019	21.297	-0.130	-0.130	0.000	0.000	0.000
98	A	98	ALA	0	0.026	0.007	20.691	-0.440	-0.440	0.000	0.000	0.000
99	A	99	GLN	0	0.010	-0.006	21.341	-0.224	-0.224	0.000	0.000	0.000
100	A	100	VAL	0	-0.064	-0.022	23.106	-0.066	-0.066	0.000	0.000	0.000
101	A	101	LEU	0	0.015	0.002	17.563	-0.100	-0.100	0.000	0.000	0.000
102	A	102	LEU	0	0.033	0.024	18.872	-0.418	-0.418	0.000	0.000	0.000
103	A	103	ARG	1	0.888	0.948	20.311	11.365	11.365	0.000	0.000	0.000
104	A	104	ALA	0	-0.036	-0.015	20.127	0.212	0.212	0.000	0.000	0.000
105	A	105	ARG	1	0.921	0.960	16.944	14.222	14.222	0.000	0.000	0.000
106	A	106	PHE	0	-0.017	-0.002	13.838	-1.290	-1.290	0.000	0.000	0.000
107	A	107	ASP	-1	-0.904	-0.947	11.105	-23.041	-23.041	0.000	0.000	0.000
108	A	108	VAL	0	-0.044	-0.019	14.204	-0.168	-0.168	0.000	0.000	0.000
109	A	109	ARG	1	0.912	0.953	14.592	17.665	17.665	0.000	0.000	0.000
110	A	110	ILE	0	0.067	0.033	17.367	0.818	0.818	0.000	0.000	0.000
111	A	111	GLU	-1	-0.880	-0.959	19.166	-15.065	-15.065	0.000	0.000	0.000
112	A	112	SER	0	-0.066	-0.026	19.743	0.506	0.506	0.000	0.000	0.000
113	A	113	LEU	0	-0.027	-0.033	21.872	0.548	0.548	0.000	0.000	0.000
114	A	114	MET	0	-0.100	-0.036	24.426	0.413	0.413	0.000	0.000	0.000
115	A	0	NME	0	0.032	0.032	26.228	-0.045	-0.045	0.000	0.000	0.000

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