FMO DATABASE

FMODB ID: LZ8M9

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	OptHSide
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	-958125.564929
FMO2-HF: Nuclear repulsion	911503.270074
FMO2-HF: Total energy	-46622.294855
FMO2-MP2: Total energy	-46757.236961

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.
-190.399	-187.592	21.145	-11.767	-12.185	-0.112

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 : 0.884 / q_NPA : 0.922

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	-0.023	-0.028	3.284	-5.310	-2.933	0.046	-1.180	-1.243	0.003
4	A	332	HIS	0	0.072	0.047	5.939	2.400	2.400	0.000	0.000	0.000	0.000
5	A	333	ASP	-1	-0.797	-0.870	1.888	-117.620	-118.404	21.091	-10.417	-9.889	-0.115
6	A	334	ALA	0	-0.039	-0.024	3.428	-0.335	0.399	0.011	-0.125	-0.620	0.000
7	A	335	ALA	0	0.038	0.025	4.924	3.774	3.898	-0.001	-0.012	-0.112	0.000
8	A	336	ILE	0	0.025	0.005	6.746	2.926	2.926	0.000	0.000	0.000	0.000
9	A	337	GLN	0	0.044	0.018	3.888	5.904	6.142	-0.001	-0.026	-0.211	0.000
10	A	338	ASN	0	-0.045	-0.008	6.190	4.460	4.460	0.000	0.000	0.000	0.000
11	A	339	ILE	0	0.014	0.004	8.621	3.004	3.004	0.000	0.000	0.000	0.000
12	A	340	LEU	0	-0.004	0.009	8.642	2.487	2.487	0.000	0.000	0.000	0.000
13	A	341	THR	0	0.028	0.009	8.382	1.939	1.939	0.000	0.000	0.000	0.000
14	A	342	GLU	-1	-0.851	-0.937	10.988	-17.607	-17.607	0.000	0.000	0.000	0.000
15	A	343	LEU	0	-0.083	-0.043	13.780	1.749	1.749	0.000	0.000	0.000	0.000
16	A	344	GLN	0	-0.030	-0.041	11.738	0.624	0.624	0.000	0.000	0.000	0.000
17	A	345	ASN	0	-0.019	0.001	15.325	1.109	1.109	0.000	0.000	0.000	0.000
18	A	346	HIS	0	-0.024	0.007	16.986	1.391	1.391	0.000	0.000	0.000	0.000
19	A	347	ALA	0	0.016	0.000	19.664	0.265	0.265	0.000	0.000	0.000	0.000
20	A	348	ALA	0	-0.080	-0.057	22.822	0.470	0.470	0.000	0.000	0.000	0.000
21	A	349	ALA	0	0.051	0.019	18.906	0.194	0.194	0.000	0.000	0.000	0.000
22	A	350	TRP	0	0.033	0.008	21.019	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	351	PRO	0	-0.059	-0.027	22.884	0.011	0.011	0.000	0.000	0.000	0.000
24	A	352	PHE	0	-0.009	-0.016	20.126	0.270	0.270	0.000	0.000	0.000	0.000
25	A	353	LEU	0	-0.001	0.014	17.199	-0.781	-0.781	0.000	0.000	0.000	0.000
26	A	354	GLN	0	-0.011	0.002	17.702	-0.804	-0.804	0.000	0.000	0.000	0.000
27	A	355	PRO	0	-0.005	0.008	19.145	0.455	0.455	0.000	0.000	0.000	0.000
28	A	356	VAL	0	0.022	0.025	21.864	0.341	0.341	0.000	0.000	0.000	0.000
29	A	357	ASN	0	0.060	0.040	25.462	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	358	LYS	1	0.987	0.978	27.703	10.036	10.036	0.000	0.000	0.000	0.000
31	A	359	GLU	-1	-0.962	-0.980	30.411	-9.136	-9.136	0.000	0.000	0.000	0.000
32	A	360	GLU	-1	-0.955	-0.969	30.656	-9.156	-9.156	0.000	0.000	0.000	0.000
33	A	361	VAL	0	-0.083	-0.038	30.485	0.169	0.169	0.000	0.000	0.000	0.000
34	A	362	PRO	0	-0.009	-0.010	32.164	-0.184	-0.184	0.000	0.000	0.000	0.000
35	A	363	ASP	-1	-0.805	-0.881	34.330	-8.950	-8.950	0.000	0.000	0.000	0.000
36	A	364	TYR	0	0.045	0.026	24.993	-0.095	-0.095	0.000	0.000	0.000	0.000
37	A	365	TYR	0	-0.043	-0.053	24.979	-0.188	-0.188	0.000	0.000	0.000	0.000
38	A	366	ASP	-1	-0.914	-0.948	30.130	-8.977	-8.977	0.000	0.000	0.000	0.000
39	A	367	PHE	0	-0.081	-0.045	32.382	0.130	0.130	0.000	0.000	0.000	0.000
40	A	368	ILE	0	-0.059	-0.014	25.975	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	369	LYS	1	0.823	0.895	27.921	9.706	9.706	0.000	0.000	0.000	0.000
42	A	370	GLU	-1	-0.865	-0.897	22.936	-13.213	-13.213	0.000	0.000	0.000	0.000
43	A	371	PRO	0	-0.002	0.009	22.691	-0.260	-0.260	0.000	0.000	0.000	0.000
44	A	372	MET	0	-0.028	-0.014	16.745	-1.007	-1.007	0.000	0.000	0.000	0.000
45	A	373	ASP	-1	-0.741	-0.831	17.603	-16.137	-16.137	0.000	0.000	0.000	0.000
46	A	374	LEU	0	0.038	-0.018	14.596	-0.958	-0.958	0.000	0.000	0.000	0.000
47	A	375	SER	0	-0.035	-0.014	13.200	-1.525	-1.525	0.000	0.000	0.000	0.000
48	A	376	THR	0	-0.021	-0.047	13.238	-1.289	-1.289	0.000	0.000	0.000	0.000
49	A	377	MET	0	-0.057	-0.021	11.920	-0.733	-0.733	0.000	0.000	0.000	0.000
50	A	378	GLU	-1	-0.874	-0.921	8.869	-27.399	-27.399	0.000	0.000	0.000	0.000
51	A	379	ILE	0	0.042	0.019	8.371	-2.984	-2.984	0.000	0.000	0.000	0.000
52	A	380	LYS	1	0.805	0.876	9.877	19.469	19.469	0.000	0.000	0.000	0.000
53	A	381	LEU	0	-0.030	-0.014	4.234	-1.708	-1.590	-0.001	-0.007	-0.110	0.000
54	A	382	GLU	-1	-0.947	-0.968	5.232	-41.635	-41.635	0.000	0.000	0.000	0.000
55	A	383	SER	0	-0.117	-0.052	6.266	1.035	1.035	0.000	0.000	0.000	0.000
56	A	384	ASN	0	-0.061	-0.041	6.532	-0.709	-0.709	0.000	0.000	0.000	0.000
57	A	385	LYS	1	0.895	0.942	7.557	24.947	24.947	0.000	0.000	0.000	0.000
58	A	386	TYR	0	-0.056	-0.043	7.832	1.894	1.894	0.000	0.000	0.000	0.000
59	A	387	GLN	0	0.016	0.009	8.240	-1.772	-1.772	0.000	0.000	0.000	0.000
60	A	388	LYS	1	0.931	0.975	10.036	18.033	18.033	0.000	0.000	0.000	0.000
61	A	389	MET	0	0.025	0.032	11.665	-1.039	-1.039	0.000	0.000	0.000	0.000
62	A	390	GLU	-1	-0.884	-0.972	12.565	-19.486	-19.486	0.000	0.000	0.000	0.000
63	A	391	ASP	-1	-0.883	-0.942	12.992	-20.058	-20.058	0.000	0.000	0.000	0.000
64	A	392	PHE	0	0.019	0.002	11.097	0.330	0.330	0.000	0.000	0.000	0.000
65	A	393	ILE	0	-0.021	-0.017	13.201	1.104	1.104	0.000	0.000	0.000	0.000
66	A	394	TYR	0	-0.101	-0.068	16.309	1.027	1.027	0.000	0.000	0.000	0.000
67	A	395	ASP	-1	-0.695	-0.805	14.532	-19.274	-19.274	0.000	0.000	0.000	0.000
68	A	396	ALA	0	0.035	0.005	15.698	0.729	0.729	0.000	0.000	0.000	0.000
69	A	397	ARG	1	0.893	0.941	17.359	15.915	15.915	0.000	0.000	0.000	0.000
70	A	398	LEU	0	-0.004	0.031	19.544	0.843	0.843	0.000	0.000	0.000	0.000
71	A	399	VAL	0	-0.005	0.015	18.029	0.671	0.671	0.000	0.000	0.000	0.000
72	A	400	PHE	0	-0.014	-0.019	18.633	0.670	0.670	0.000	0.000	0.000	0.000
73	A	401	ASN	0	-0.012	-0.025	23.521	1.088	1.088	0.000	0.000	0.000	0.000
74	A	402	ASN	0	0.047	0.021	23.116	0.909	0.909	0.000	0.000	0.000	0.000
75	A	403	CYS	0	-0.098	-0.013	25.399	0.648	0.648	0.000	0.000	0.000	0.000
76	A	404	ARG	1	0.788	0.834	25.972	12.104	12.104	0.000	0.000	0.000	0.000
77	A	405	MET	0	-0.032	0.006	29.233	0.269	0.269	0.000	0.000	0.000	0.000
78	A	406	TYR	0	-0.067	-0.056	30.109	0.224	0.224	0.000	0.000	0.000	0.000
79	A	407	ASN	0	-0.046	-0.021	29.286	0.479	0.479	0.000	0.000	0.000	0.000
80	A	408	GLY	0	0.064	0.025	32.911	0.042	0.042	0.000	0.000	0.000	0.000
81	A	409	GLU	-1	-0.900	-0.966	34.636	-8.412	-8.412	0.000	0.000	0.000	0.000
82	A	410	ASN	0	-0.045	-0.025	35.550	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	411	THR	0	-0.035	-0.012	33.350	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	412	SER	0	0.007	-0.022	31.773	-0.071	-0.071	0.000	0.000	0.000	0.000
85	A	413	TYR	0	0.050	0.034	28.202	-0.348	-0.348	0.000	0.000	0.000	0.000
86	A	414	TYR	0	0.070	0.060	28.297	-0.544	-0.544	0.000	0.000	0.000	0.000
87	A	415	LYS	1	0.935	0.963	29.388	9.026	9.026	0.000	0.000	0.000	0.000
88	A	416	TYR	0	-0.009	-0.002	25.641	-0.231	-0.231	0.000	0.000	0.000	0.000
89	A	417	ALA	0	0.067	0.037	24.635	-0.481	-0.481	0.000	0.000	0.000	0.000
90	A	418	ASN	0	0.007	0.017	24.848	-0.572	-0.572	0.000	0.000	0.000	0.000
91	A	419	ARG	1	0.858	0.939	24.865	11.184	11.184	0.000	0.000	0.000	0.000
92	A	420	LEU	0	0.040	0.014	19.000	-0.234	-0.234	0.000	0.000	0.000	0.000
93	A	421	GLU	-1	-0.777	-0.857	21.066	-13.574	-13.574	0.000	0.000	0.000	0.000
94	A	422	LYS	1	0.909	0.953	22.250	10.848	10.848	0.000	0.000	0.000	0.000
95	A	423	PHE	0	-0.057	-0.026	16.941	0.100	0.100	0.000	0.000	0.000	0.000
96	A	424	PHE	0	0.084	0.034	14.496	-0.361	-0.361	0.000	0.000	0.000	0.000
97	A	425	ASN	0	0.019	-0.012	18.549	-0.945	-0.945	0.000	0.000	0.000	0.000
98	A	426	ASN	0	-0.052	-0.032	20.767	0.066	0.066	0.000	0.000	0.000	0.000
99	A	427	LYS	1	0.845	0.933	15.282	18.571	18.571	0.000	0.000	0.000	0.000
100	A	428	VAL	0	0.012	0.014	15.055	-0.888	-0.888	0.000	0.000	0.000	0.000
101	A	429	LYS	1	0.804	0.893	17.081	13.601	13.601	0.000	0.000	0.000	0.000
102	A	430	GLU	-1	-0.939	-0.968	17.530	-16.534	-16.534	0.000	0.000	0.000	0.000
103	A	431	ILE	0	0.013	0.021	12.483	-0.256	-0.256	0.000	0.000	0.000	0.000
104	A	432	PRO	0	0.024	0.003	16.326	0.258	0.258	0.000	0.000	0.000	0.000
105	A	433	GLU	-1	-0.881	-0.941	12.876	-19.226	-19.226	0.000	0.000	0.000	0.000
106	A	434	TYR	0	-0.004	-0.034	9.711	-0.304	-0.304	0.000	0.000	0.000	0.000
107	A	435	SER	0	-0.030	-0.007	16.344	0.963	0.963	0.000	0.000	0.000	0.000
108	A	436	HIS	0	-0.041	-0.029	16.830	1.414	1.414	0.000	0.000	0.000	0.000
109	A	437	LEU	0	0.013	0.022	16.163	0.488	0.488	0.000	0.000	0.000	0.000
110	A	438	ILE	0	-0.048	-0.006	18.678	0.450	0.450	0.000	0.000	0.000	0.000

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