FMO DATABASE

FMODB ID: JQ2Y9

Calculation Name: 2IO5-A-Xray372

Preferred Name: Histone chaperone ASF1A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2IO5

Chain ID: A

ChEMBL ID: CHEMBL3392950

UniProt ID: Q9Y294

Base Structure: X-ray

Registration Date: 2023-09-22

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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1469773.845887
FMO2-HF: Nuclear repulsion	1408451.89027
FMO2-HF: Total energy	-61321.955617
FMO2-MP2: Total energy	-61501.93093

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.
-2.753	0.676	1.172	-1.266	-3.334	-0.001

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 : 0 / q_Mulliken : -0.016 / q_NPA : -0.026

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	3	LYS	1	0.848	0.921	3.861	0.130	1.567	-0.011	-0.550	-0.876	0.001
4	A	4	VAL	0	0.027	0.024	5.896	0.524	0.524	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.030	-0.002	8.116	0.081	0.081	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.040	0.012	9.607	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.070	-0.052	12.687	0.030	0.030	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.025	-0.022	14.899	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.020	0.013	18.551	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.028	-0.001	21.270	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.015	-0.004	25.036	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.027	-0.014	27.890	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.861	-0.922	30.737	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.032	0.055	32.317	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.030	-0.012	34.603	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.016	-0.031	36.074	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.009	-0.013	38.685	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.008	0.008	36.856	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.012	-0.023	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.080	-0.032	36.722	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.043	0.024	33.532	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.006	0.012	29.213	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.002	-0.021	29.003	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.015	0.003	24.104	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.923	-0.952	23.493	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.026	-0.005	18.214	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.020	-0.017	17.378	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.006	-0.009	13.376	0.022	0.022	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.828	-0.893	10.828	0.035	0.035	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.008	0.027	9.826	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.024	-0.020	4.487	0.013	0.093	-0.001	-0.003	-0.075	0.000
32	A	32	GLU	-1	-0.881	-0.931	7.213	-0.536	-0.536	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.856	-0.926	9.315	-0.213	-0.213	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.044	-0.020	9.870	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.002	-0.013	12.578	0.074	0.074	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.884	-0.934	13.013	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.925	-0.962	14.227	-0.167	-0.167	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.027	-0.021	12.550	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.816	-0.882	15.204	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.005	-0.006	15.580	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.826	0.887	19.129	0.080	0.080	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.001	0.010	21.543	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.004	0.001	21.884	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.012	-0.001	25.822	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.016	0.013	27.165	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.010	-0.008	29.592	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.055	-0.074	32.349	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.022	-0.012	31.681	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.962	-0.967	32.190	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.067	-0.048	31.285	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.900	-0.946	24.437	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.979	-0.987	28.885	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.061	-0.029	31.595	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.891	-0.952	26.273	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.054	-0.027	29.346	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.020	-0.020	25.020	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.014	27.401	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.833	-0.922	26.853	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.087	-0.079	22.461	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.013	0.028	21.864	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.014	0.005	19.179	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.040	-0.020	18.810	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.049	0.029	17.928	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.015	0.000	17.327	0.020	0.020	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.034	-0.030	14.590	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.016	0.005	14.542	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.019	-0.001	12.032	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.017	-0.008	12.202	0.052	0.052	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.783	0.869	13.619	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.015	0.006	15.507	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.047	-0.032	17.877	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.006	0.007	19.224	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.047	0.020	23.154	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.032	-0.005	21.920	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.018	0.010	25.595	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.009	0.006	27.949	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.873	-0.937	29.991	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.017	-0.009	32.445	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.016	0.013	32.857	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.028	0.005	34.436	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.029	0.012	37.434	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.044	-0.023	39.729	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.076	-0.039	35.867	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.009	0.005	35.684	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.000	0.013	37.234	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.828	-0.915	40.146	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.024	-0.014	40.966	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.757	-0.847	36.007	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.063	-0.023	37.483	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.032	-0.024	39.497	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.012	0.027	38.824	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.040	-0.038	32.377	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.032	0.036	31.981	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.014	-0.024	25.664	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.007	0.022	26.476	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.018	-0.023	21.848	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.008	0.013	19.848	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.025	-0.026	16.848	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	CYS	0	-0.070	-0.028	14.528	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.041	0.008	13.317	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.029	0.012	8.339	-0.064	-0.064	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.785	0.882	9.712	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.017	0.006	13.005	0.031	0.031	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.049	-0.032	8.694	0.053	0.053	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.760	-0.848	12.013	-0.111	-0.111	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.014	-0.021	8.748	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.061	-0.036	10.735	0.071	0.071	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.937	0.962	13.402	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.024	-0.007	17.039	0.026	0.026	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.023	0.025	19.114	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.010	-0.020	22.332	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.031	0.016	25.676	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.009	-0.011	28.992	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.019	-0.005	32.072	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.004	0.006	35.633	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.764	-0.864	38.417	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.038	0.016	41.925	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.004	0.006	45.156	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.874	-0.949	46.378	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.001	-0.033	49.637	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.891	-0.927	51.112	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.001	0.003	49.142	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.787	0.876	43.519	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.954	-0.960	48.416	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.129	-0.067	51.542	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.021	0.022	47.629	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.045	-0.020	48.696	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.008	-0.021	48.849	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.826	0.900	45.354	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.016	0.015	43.662	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.756	-0.830	45.821	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.088	0.012	39.519	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.112	-0.080	43.173	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.811	0.895	45.802	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.050	-0.001	40.823	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.014	-0.010	40.010	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.836	0.919	32.995	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.051	-0.045	35.471	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.051	0.026	28.696	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.012	-0.002	29.743	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.011	-0.008	27.532	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.005	-0.007	26.658	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.080	-0.046	25.825	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.069	0.058	21.255	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.826	0.904	20.488	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.002	0.006	14.676	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.007	0.014	14.791	0.038	0.038	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.911	0.948	9.721	-0.242	-0.242	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.023	-0.004	10.238	0.053	0.053	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.024	-0.009	2.375	-0.882	-0.105	1.073	-0.429	-1.421	0.000
151	A	151	ILE	0	0.038	0.016	5.300	0.153	0.153	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.021	-0.003	4.521	-0.508	-0.389	-0.001	-0.006	-0.111	0.000
153	A	153	TRP	0	0.040	0.014	2.892	-1.121	-0.174	0.113	-0.272	-0.788	-0.002
154	A	154	GLU	-1	-0.912	-0.928	5.144	0.106	0.175	-0.001	-0.006	-0.063	0.000

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