FMO DATABASE

FMODB ID: 94JN2

Calculation Name: 1E6I-A-Xray372

Preferred Name: Histone acetyltransferase GCN5

Target Type: SINGLE PROTEIN

Ligand Name: n(6)-acetyllysine

ligand 3-letter code: ALY

PDB ID: 1E6I

Chain ID: A

ChEMBL ID: CHEMBL4669

UniProt ID: Q03330

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-961361.95708
FMO2-HF: Nuclear repulsion	914739.502233
FMO2-HF: Total energy	-46622.454847
FMO2-MP2: Total energy	-46757.446787

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:329:ARG)

Summations of interaction energy for fragment #1(A:329:ARG)

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.
-193.073	-195.592	29.088	-13.536	-13.032	-0.12

Interaction energy analysis for fragmet #1(A:329:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.905

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	331	PRO	0	-0.036	-0.043	3.281	-5.562	-3.166	0.050	-1.243	-1.202	0.002
4	A	332	HIS	0	0.063	0.049	5.584	3.021	3.021	0.000	0.000	0.000	0.000
5	A	333	ASP	-1	-0.819	-0.867	1.785	-121.274	-127.025	29.038	-12.196	-11.091	-0.122
6	A	334	ALA	0	-0.012	-0.007	3.583	1.531	2.051	0.003	-0.080	-0.444	0.000
7	A	335	ALA	0	0.040	0.026	4.836	3.668	3.750	-0.001	-0.007	-0.074	0.000
8	A	336	ILE	0	0.015	0.004	7.019	2.540	2.540	0.000	0.000	0.000	0.000
9	A	337	GLN	0	0.074	0.032	4.780	4.977	5.086	-0.001	-0.001	-0.106	0.000
10	A	338	ASN	0	-0.073	-0.025	7.198	3.783	3.783	0.000	0.000	0.000	0.000
11	A	339	ILE	0	0.030	0.009	9.821	2.465	2.465	0.000	0.000	0.000	0.000
12	A	340	LEU	0	-0.012	0.004	9.097	2.312	2.312	0.000	0.000	0.000	0.000
13	A	341	THR	0	0.024	0.005	9.193	1.786	1.786	0.000	0.000	0.000	0.000
14	A	342	GLU	-1	-0.851	-0.929	11.774	-17.400	-17.400	0.000	0.000	0.000	0.000
15	A	343	LEU	0	-0.092	-0.046	14.380	1.682	1.682	0.000	0.000	0.000	0.000
16	A	344	GLN	0	-0.027	-0.039	12.074	0.583	0.583	0.000	0.000	0.000	0.000
17	A	345	ASN	0	-0.021	-0.005	15.871	1.044	1.044	0.000	0.000	0.000	0.000
18	A	346	HIS	0	-0.019	0.010	17.577	1.344	1.344	0.000	0.000	0.000	0.000
19	A	347	ALA	0	0.023	0.003	20.429	0.235	0.235	0.000	0.000	0.000	0.000
20	A	348	ALA	0	-0.074	-0.052	23.585	0.446	0.446	0.000	0.000	0.000	0.000
21	A	349	ALA	0	0.052	0.023	19.348	0.102	0.102	0.000	0.000	0.000	0.000
22	A	350	TRP	0	0.026	0.003	21.396	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	351	PRO	0	-0.066	-0.029	23.409	0.070	0.070	0.000	0.000	0.000	0.000
24	A	352	PHE	0	-0.015	-0.018	20.677	0.286	0.286	0.000	0.000	0.000	0.000
25	A	353	LEU	0	0.005	0.007	17.511	-0.796	-0.796	0.000	0.000	0.000	0.000
26	A	354	GLN	0	-0.007	0.006	17.997	-0.608	-0.608	0.000	0.000	0.000	0.000
27	A	355	PRO	0	-0.012	0.002	19.190	0.469	0.469	0.000	0.000	0.000	0.000
28	A	356	VAL	0	0.012	0.020	22.049	0.310	0.310	0.000	0.000	0.000	0.000
29	A	357	ASN	0	0.035	0.017	25.762	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	358	LYS	1	0.954	0.978	27.932	9.883	9.883	0.000	0.000	0.000	0.000
31	A	359	GLU	-1	-0.934	-0.963	30.620	-9.309	-9.309	0.000	0.000	0.000	0.000
32	A	360	GLU	-1	-0.945	-0.961	30.538	-9.225	-9.225	0.000	0.000	0.000	0.000
33	A	361	VAL	0	-0.066	-0.030	30.758	0.180	0.180	0.000	0.000	0.000	0.000
34	A	362	PRO	0	-0.017	-0.016	32.211	-0.197	-0.197	0.000	0.000	0.000	0.000
35	A	363	ASP	-1	-0.786	-0.880	34.091	-8.979	-8.979	0.000	0.000	0.000	0.000
36	A	364	TYR	0	0.026	0.018	24.976	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	365	TYR	0	-0.019	-0.038	25.029	-0.230	-0.230	0.000	0.000	0.000	0.000
38	A	366	ASP	-1	-0.928	-0.955	30.104	-9.027	-9.027	0.000	0.000	0.000	0.000
39	A	367	PHE	0	-0.062	-0.029	32.631	0.125	0.125	0.000	0.000	0.000	0.000
40	A	368	ILE	0	-0.048	-0.020	26.230	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	369	LYS	1	0.812	0.895	27.924	9.721	9.721	0.000	0.000	0.000	0.000
42	A	370	GLU	-1	-0.840	-0.887	23.081	-13.282	-13.282	0.000	0.000	0.000	0.000
43	A	371	PRO	0	-0.019	0.003	23.107	-0.295	-0.295	0.000	0.000	0.000	0.000
44	A	372	MET	0	-0.029	-0.010	16.938	-0.997	-0.997	0.000	0.000	0.000	0.000
45	A	373	ASP	-1	-0.750	-0.837	17.893	-16.125	-16.125	0.000	0.000	0.000	0.000
46	A	374	LEU	0	0.033	-0.007	15.180	-0.984	-0.984	0.000	0.000	0.000	0.000
47	A	375	SER	0	-0.023	-0.021	13.524	-1.507	-1.507	0.000	0.000	0.000	0.000
48	A	376	THR	0	-0.018	-0.037	13.394	-1.201	-1.201	0.000	0.000	0.000	0.000
49	A	377	MET	0	-0.051	-0.020	12.311	-0.598	-0.598	0.000	0.000	0.000	0.000
50	A	378	GLU	-1	-0.891	-0.923	9.251	-26.747	-26.747	0.000	0.000	0.000	0.000
51	A	379	ILE	0	0.030	0.011	8.557	-3.043	-3.043	0.000	0.000	0.000	0.000
52	A	380	LYS	1	0.811	0.884	9.997	19.571	19.571	0.000	0.000	0.000	0.000
53	A	381	LEU	0	-0.003	-0.002	4.334	-1.556	-1.431	-0.001	-0.009	-0.115	0.000
54	A	382	GLU	-1	-0.940	-0.964	5.022	-43.406	-43.406	0.000	0.000	0.000	0.000
55	A	383	SER	0	-0.120	-0.058	6.106	1.279	1.279	0.000	0.000	0.000	0.000
56	A	384	ASN	0	-0.044	-0.035	6.415	-0.262	-0.262	0.000	0.000	0.000	0.000
57	A	385	LYS	1	0.860	0.935	7.358	25.571	25.571	0.000	0.000	0.000	0.000
58	A	386	TYR	0	-0.041	-0.045	7.688	1.906	1.906	0.000	0.000	0.000	0.000
59	A	387	GLN	0	0.005	0.001	8.487	-1.247	-1.247	0.000	0.000	0.000	0.000
60	A	388	LYS	1	0.811	0.916	10.251	20.271	20.271	0.000	0.000	0.000	0.000
61	A	389	MET	0	0.035	0.039	11.724	-1.407	-1.407	0.000	0.000	0.000	0.000
62	A	390	GLU	-1	-0.860	-0.957	12.610	-19.688	-19.688	0.000	0.000	0.000	0.000
63	A	391	ASP	-1	-0.814	-0.907	12.687	-20.466	-20.466	0.000	0.000	0.000	0.000
64	A	392	PHE	0	0.039	0.008	11.136	0.265	0.265	0.000	0.000	0.000	0.000
65	A	393	ILE	0	-0.026	-0.024	13.272	1.130	1.130	0.000	0.000	0.000	0.000
66	A	394	TYR	0	-0.104	-0.067	16.486	0.978	0.978	0.000	0.000	0.000	0.000
67	A	395	ASP	-1	-0.695	-0.808	14.459	-19.461	-19.461	0.000	0.000	0.000	0.000
68	A	396	ALA	0	0.037	0.013	16.191	0.778	0.778	0.000	0.000	0.000	0.000
69	A	397	ARG	1	0.860	0.921	17.812	15.751	15.751	0.000	0.000	0.000	0.000
70	A	398	LEU	0	0.010	0.029	19.744	0.813	0.813	0.000	0.000	0.000	0.000
71	A	399	VAL	0	-0.030	0.001	18.300	0.697	0.697	0.000	0.000	0.000	0.000
72	A	400	PHE	0	-0.005	-0.018	19.128	0.687	0.687	0.000	0.000	0.000	0.000
73	A	401	ASN	0	-0.024	-0.021	23.899	1.108	1.108	0.000	0.000	0.000	0.000
74	A	402	ASN	0	0.045	0.015	23.155	0.885	0.885	0.000	0.000	0.000	0.000
75	A	403	CYS	0	-0.083	-0.008	25.777	0.640	0.640	0.000	0.000	0.000	0.000
76	A	404	ARG	1	0.756	0.812	26.545	12.028	12.028	0.000	0.000	0.000	0.000
77	A	405	MET	0	-0.026	0.017	29.529	0.248	0.248	0.000	0.000	0.000	0.000
78	A	406	TYR	0	-0.050	-0.043	30.482	0.215	0.215	0.000	0.000	0.000	0.000
79	A	407	ASN	0	-0.059	-0.034	29.609	0.473	0.473	0.000	0.000	0.000	0.000
80	A	408	GLY	0	0.072	0.031	33.118	0.004	0.004	0.000	0.000	0.000	0.000
81	A	409	GLU	-1	-0.905	-0.965	35.039	-8.299	-8.299	0.000	0.000	0.000	0.000
82	A	410	ASN	0	-0.034	-0.020	35.596	-0.100	-0.100	0.000	0.000	0.000	0.000
83	A	411	THR	0	-0.026	-0.014	33.610	-0.063	-0.063	0.000	0.000	0.000	0.000
84	A	412	SER	0	-0.013	-0.026	32.113	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	413	TYR	0	0.054	0.035	28.695	-0.327	-0.327	0.000	0.000	0.000	0.000
86	A	414	TYR	0	0.087	0.061	28.594	-0.505	-0.505	0.000	0.000	0.000	0.000
87	A	415	LYS	1	0.932	0.962	29.855	8.894	8.894	0.000	0.000	0.000	0.000
88	A	416	TYR	0	-0.012	-0.012	26.236	-0.201	-0.201	0.000	0.000	0.000	0.000
89	A	417	ALA	0	0.063	0.038	25.069	-0.464	-0.464	0.000	0.000	0.000	0.000
90	A	418	ASN	0	0.011	0.020	25.351	-0.543	-0.543	0.000	0.000	0.000	0.000
91	A	419	ARG	1	0.851	0.938	25.587	11.097	11.097	0.000	0.000	0.000	0.000
92	A	420	LEU	0	0.020	0.011	19.750	-0.215	-0.215	0.000	0.000	0.000	0.000
93	A	421	GLU	-1	-0.763	-0.855	21.639	-13.293	-13.293	0.000	0.000	0.000	0.000
94	A	422	LYS	1	0.910	0.952	22.900	10.781	10.781	0.000	0.000	0.000	0.000
95	A	423	PHE	0	-0.042	-0.020	17.729	0.126	0.126	0.000	0.000	0.000	0.000
96	A	424	PHE	0	0.084	0.038	14.915	-0.298	-0.298	0.000	0.000	0.000	0.000
97	A	425	ASN	0	0.042	0.005	19.158	-0.925	-0.925	0.000	0.000	0.000	0.000
98	A	426	ASN	0	-0.061	-0.039	21.050	0.199	0.199	0.000	0.000	0.000	0.000
99	A	427	LYS	1	0.837	0.908	16.139	18.236	18.236	0.000	0.000	0.000	0.000
100	A	428	VAL	0	0.014	0.019	15.535	-1.079	-1.079	0.000	0.000	0.000	0.000
101	A	429	LYS	1	0.798	0.886	16.965	13.331	13.331	0.000	0.000	0.000	0.000
102	A	430	GLU	-1	-0.915	-0.951	16.861	-16.500	-16.500	0.000	0.000	0.000	0.000
103	A	431	ILE	0	0.019	0.022	11.948	-0.326	-0.326	0.000	0.000	0.000	0.000
104	A	432	PRO	0	0.020	0.005	15.955	0.270	0.270	0.000	0.000	0.000	0.000
105	A	433	GLU	-1	-0.865	-0.928	12.611	-18.701	-18.701	0.000	0.000	0.000	0.000
106	A	434	TYR	0	0.009	-0.019	9.392	-0.417	-0.417	0.000	0.000	0.000	0.000
107	A	435	SER	0	-0.063	-0.023	15.994	1.010	1.010	0.000	0.000	0.000	0.000
108	A	436	HIS	0	-0.009	-0.016	16.676	1.495	1.495	0.000	0.000	0.000	0.000
109	A	437	LEU	0	0.011	0.021	15.986	0.572	0.572	0.000	0.000	0.000	0.000
110	A	438	ILE	0	-0.054	-0.006	19.113	0.515	0.515	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:329:ARG)