FMO DATABASE

FMODB ID: 3M7LL

Calculation Name: 2CPE-A-Other547

Preferred Name: RNA-binding protein EWS

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CPE

Chain ID: A

ChEMBL ID: CHEMBL3351202

UniProt ID: Q01844

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	113
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-755617.184402
FMO2-HF: Nuclear repulsion	712762.986475
FMO2-HF: Total energy	-42854.197927
FMO2-MP2: Total energy	-42977.5497

3D Structure Molmil

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:346:GLY)

Summations of interaction energy for fragment #1(A:346:GLY)

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.
-54.102	-53.196	-0.012	-0.338	-0.556	-0.001

Interaction energy analysis for fragmet #1(A:346:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.915

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	348	SER	0	0.011	0.007	3.834	2.205	3.111	-0.012	-0.338	-0.556	-0.001
4	A	349	GLY	0	0.046	0.020	6.990	0.334	0.334	0.000	0.000	0.000	0.000
5	A	350	SER	0	0.007	-0.001	8.007	-2.341	-2.341	0.000	0.000	0.000	0.000
6	A	351	SER	0	-0.054	-0.026	9.089	3.127	3.127	0.000	0.000	0.000	0.000
7	A	352	GLY	0	0.016	0.014	11.008	0.422	0.422	0.000	0.000	0.000	0.000
8	A	353	ASP	-1	-0.968	-0.977	10.246	-24.120	-24.120	0.000	0.000	0.000	0.000
9	A	354	PRO	0	-0.047	-0.023	9.918	1.015	1.015	0.000	0.000	0.000	0.000
10	A	355	ASP	-1	-0.886	-0.944	12.959	-16.824	-16.824	0.000	0.000	0.000	0.000
11	A	356	GLU	-1	-0.938	-0.979	16.394	-13.730	-13.730	0.000	0.000	0.000	0.000
12	A	357	ASP	-1	-0.862	-0.924	19.488	-13.584	-13.584	0.000	0.000	0.000	0.000
13	A	358	SER	0	-0.079	-0.046	21.256	0.420	0.420	0.000	0.000	0.000	0.000
14	A	359	ASP	-1	-0.901	-0.956	24.450	-11.652	-11.652	0.000	0.000	0.000	0.000
15	A	360	ASN	0	-0.080	-0.048	26.903	0.531	0.531	0.000	0.000	0.000	0.000
16	A	361	SER	0	0.031	0.027	29.862	-0.089	-0.089	0.000	0.000	0.000	0.000
17	A	362	ALA	0	-0.010	-0.019	31.452	0.330	0.330	0.000	0.000	0.000	0.000
18	A	363	ILE	0	-0.001	0.016	33.074	-0.262	-0.262	0.000	0.000	0.000	0.000
19	A	364	TYR	0	-0.032	-0.041	35.200	0.230	0.230	0.000	0.000	0.000	0.000
20	A	365	VAL	0	0.004	0.006	37.289	-0.163	-0.163	0.000	0.000	0.000	0.000
21	A	366	GLN	0	-0.035	-0.035	39.205	0.330	0.330	0.000	0.000	0.000	0.000
22	A	367	GLY	0	-0.015	-0.012	42.279	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	368	LEU	0	-0.022	0.000	44.543	0.063	0.063	0.000	0.000	0.000	0.000
24	A	369	ASN	0	0.006	-0.006	47.157	0.120	0.120	0.000	0.000	0.000	0.000
25	A	370	ASP	-1	-0.886	-0.946	50.990	-5.872	-5.872	0.000	0.000	0.000	0.000
26	A	371	SER	0	-0.027	-0.028	53.717	0.114	0.114	0.000	0.000	0.000	0.000
27	A	372	VAL	0	-0.049	0.002	48.118	0.008	0.008	0.000	0.000	0.000	0.000
28	A	373	THR	0	-0.004	-0.037	51.090	0.014	0.014	0.000	0.000	0.000	0.000
29	A	374	LEU	0	0.016	-0.012	46.910	-0.144	-0.144	0.000	0.000	0.000	0.000
30	A	375	ASP	-1	-0.889	-0.954	47.709	-6.401	-6.401	0.000	0.000	0.000	0.000
31	A	376	ASP	-1	-0.868	-0.903	48.418	-6.286	-6.286	0.000	0.000	0.000	0.000
32	A	377	LEU	0	-0.019	-0.018	44.526	-0.164	-0.164	0.000	0.000	0.000	0.000
33	A	378	ALA	0	-0.043	-0.023	43.888	-0.215	-0.215	0.000	0.000	0.000	0.000
34	A	379	ASP	-1	-0.889	-0.953	43.910	-6.970	-6.970	0.000	0.000	0.000	0.000
35	A	380	PHE	0	-0.020	-0.002	42.103	-0.152	-0.152	0.000	0.000	0.000	0.000
36	A	381	PHE	0	0.045	-0.006	39.475	-0.170	-0.170	0.000	0.000	0.000	0.000
37	A	382	LYS	1	0.901	0.963	38.787	6.898	6.898	0.000	0.000	0.000	0.000
38	A	383	GLN	0	-0.041	-0.019	39.778	-0.146	-0.146	0.000	0.000	0.000	0.000
39	A	384	CYS	0	-0.034	0.006	33.479	-0.144	-0.144	0.000	0.000	0.000	0.000
40	A	385	GLY	0	0.032	0.015	34.801	-0.267	-0.267	0.000	0.000	0.000	0.000
41	A	386	VAL	0	-0.011	0.003	35.903	0.249	0.249	0.000	0.000	0.000	0.000
42	A	387	VAL	0	0.014	0.005	36.659	-0.222	-0.222	0.000	0.000	0.000	0.000
43	A	388	LYS	1	0.860	0.934	35.085	8.961	8.961	0.000	0.000	0.000	0.000
44	A	389	MET	0	0.027	0.010	39.042	0.169	0.169	0.000	0.000	0.000	0.000
45	A	390	ASN	0	-0.019	-0.012	42.209	-0.113	-0.113	0.000	0.000	0.000	0.000
46	A	391	LYS	1	1.003	0.994	42.380	7.435	7.435	0.000	0.000	0.000	0.000
47	A	392	ARG	1	0.900	0.946	45.289	6.809	6.809	0.000	0.000	0.000	0.000
48	A	393	THR	0	-0.004	-0.012	47.911	0.067	0.067	0.000	0.000	0.000	0.000
49	A	394	GLY	0	0.053	0.039	47.778	0.109	0.109	0.000	0.000	0.000	0.000
50	A	395	GLN	0	-0.008	0.007	47.664	0.032	0.032	0.000	0.000	0.000	0.000
51	A	396	PRO	0	0.041	0.023	43.607	-0.139	-0.139	0.000	0.000	0.000	0.000
52	A	397	MET	0	-0.052	-0.025	40.094	0.085	0.085	0.000	0.000	0.000	0.000
53	A	398	ILE	0	0.003	0.000	41.048	-0.218	-0.218	0.000	0.000	0.000	0.000
54	A	399	HIS	0	-0.055	-0.015	43.299	0.259	0.259	0.000	0.000	0.000	0.000
55	A	400	ILE	0	0.048	0.017	44.477	-0.143	-0.143	0.000	0.000	0.000	0.000
56	A	401	TYR	0	-0.048	-0.017	41.942	0.163	0.163	0.000	0.000	0.000	0.000
57	A	402	LEU	0	0.004	0.004	48.273	0.027	0.027	0.000	0.000	0.000	0.000
58	A	403	ASP	-1	-0.853	-0.942	52.053	-5.955	-5.955	0.000	0.000	0.000	0.000
59	A	404	LYS	1	0.905	0.958	53.670	5.767	5.767	0.000	0.000	0.000	0.000
60	A	405	GLU	-1	-0.911	-0.950	55.723	-5.488	-5.488	0.000	0.000	0.000	0.000
61	A	406	THR	0	-0.072	-0.051	57.441	0.085	0.085	0.000	0.000	0.000	0.000
62	A	407	GLY	0	-0.007	0.005	56.658	0.077	0.077	0.000	0.000	0.000	0.000
63	A	408	LYS	1	0.922	0.975	54.679	5.783	5.783	0.000	0.000	0.000	0.000
64	A	409	PRO	0	0.003	0.009	50.374	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	410	LYS	1	0.847	0.926	46.196	6.881	6.881	0.000	0.000	0.000	0.000
66	A	411	GLY	0	0.079	0.041	47.868	0.020	0.020	0.000	0.000	0.000	0.000
67	A	412	ASP	-1	-0.850	-0.925	43.398	-7.226	-7.226	0.000	0.000	0.000	0.000
68	A	413	ALA	0	0.029	0.011	42.921	0.169	0.169	0.000	0.000	0.000	0.000
69	A	414	THR	0	-0.050	-0.010	38.749	-0.181	-0.181	0.000	0.000	0.000	0.000
70	A	415	VAL	0	0.015	0.015	38.241	0.217	0.217	0.000	0.000	0.000	0.000
71	A	416	SER	0	-0.023	-0.009	36.314	-0.317	-0.317	0.000	0.000	0.000	0.000
72	A	417	TYR	0	-0.016	-0.038	33.533	0.188	0.188	0.000	0.000	0.000	0.000
73	A	418	GLU	-1	-0.943	-0.979	33.854	-8.527	-8.527	0.000	0.000	0.000	0.000
74	A	419	ASP	-1	-0.832	-0.912	29.259	-9.974	-9.974	0.000	0.000	0.000	0.000
75	A	420	PRO	0	0.021	-0.011	26.161	0.136	0.136	0.000	0.000	0.000	0.000
76	A	421	PRO	0	-0.003	-0.005	25.066	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	422	THR	0	0.014	0.013	27.061	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	423	ALA	0	0.001	0.014	30.178	0.199	0.199	0.000	0.000	0.000	0.000
79	A	424	LYS	1	0.878	0.941	23.000	13.271	13.271	0.000	0.000	0.000	0.000
80	A	425	ALA	0	0.005	0.012	28.340	0.028	0.028	0.000	0.000	0.000	0.000
81	A	426	ALA	0	0.026	0.000	29.712	0.218	0.218	0.000	0.000	0.000	0.000
82	A	427	VAL	0	-0.034	-0.031	30.434	0.299	0.299	0.000	0.000	0.000	0.000
83	A	428	GLU	-1	-0.894	-0.950	28.331	-10.467	-10.467	0.000	0.000	0.000	0.000
84	A	429	TRP	0	-0.028	0.006	31.788	0.159	0.159	0.000	0.000	0.000	0.000
85	A	430	PHE	0	-0.074	-0.064	34.594	0.326	0.326	0.000	0.000	0.000	0.000
86	A	431	ASP	-1	-0.881	-0.939	34.277	-8.778	-8.778	0.000	0.000	0.000	0.000
87	A	432	GLY	0	0.008	0.011	36.327	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	433	LYS	1	0.843	0.948	38.621	8.269	8.269	0.000	0.000	0.000	0.000
89	A	434	ASP	-1	-0.863	-0.921	41.085	-7.155	-7.155	0.000	0.000	0.000	0.000
90	A	435	PHE	0	0.010	-0.006	44.901	0.028	0.028	0.000	0.000	0.000	0.000
91	A	436	GLN	0	0.016	0.002	47.071	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	437	GLY	0	0.010	0.013	49.358	0.109	0.109	0.000	0.000	0.000	0.000
93	A	438	SER	0	-0.024	0.001	48.258	0.031	0.031	0.000	0.000	0.000	0.000
94	A	439	LYS	1	0.850	0.923	41.364	7.439	7.439	0.000	0.000	0.000	0.000
95	A	440	LEU	0	-0.025	-0.011	41.207	0.012	0.012	0.000	0.000	0.000	0.000
96	A	441	LYS	1	0.905	0.961	38.355	7.558	7.558	0.000	0.000	0.000	0.000
97	A	442	VAL	0	-0.003	0.007	34.738	0.143	0.143	0.000	0.000	0.000	0.000
98	A	443	SER	0	-0.016	-0.015	32.721	-0.267	-0.267	0.000	0.000	0.000	0.000
99	A	444	LEU	0	0.027	0.026	27.418	0.235	0.235	0.000	0.000	0.000	0.000
100	A	445	ALA	0	-0.003	0.000	31.760	0.023	0.023	0.000	0.000	0.000	0.000
101	A	446	ARG	1	0.881	0.942	29.960	10.441	10.441	0.000	0.000	0.000	0.000
102	A	447	LYS	1	1.030	1.025	28.411	9.846	9.846	0.000	0.000	0.000	0.000
103	A	448	LYS	1	0.915	0.945	27.584	10.877	10.877	0.000	0.000	0.000	0.000
104	A	449	PRO	0	0.017	0.022	24.624	-0.311	-0.311	0.000	0.000	0.000	0.000
105	A	450	PRO	0	0.049	0.021	20.101	0.359	0.359	0.000	0.000	0.000	0.000
106	A	451	MET	0	0.010	-0.001	21.920	0.086	0.086	0.000	0.000	0.000	0.000
107	A	452	ASN	0	0.018	-0.010	15.856	0.833	0.833	0.000	0.000	0.000	0.000
108	A	453	SER	0	-0.005	-0.006	17.534	-0.352	-0.352	0.000	0.000	0.000	0.000
109	A	454	GLY	0	0.012	0.032	20.292	0.239	0.239	0.000	0.000	0.000	0.000
110	A	455	PRO	0	-0.058	-0.032	23.531	0.415	0.415	0.000	0.000	0.000	0.000
111	A	456	SER	0	0.000	-0.006	25.161	-0.452	-0.452	0.000	0.000	0.000	0.000
112	A	457	SER	0	-0.068	-0.041	26.571	0.102	0.102	0.000	0.000	0.000	0.000
113	A	458	GLY	-1	-0.925	-0.942	30.267	-9.212	-9.212	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:346:GLY)