FMO DATABASE

FMODB ID: 49MKN

Calculation Name: 5C3I-D-Xray372

Preferred Name: Histone chaperone ASF1A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5C3I

Chain ID: D

ChEMBL ID: CHEMBL3392950

UniProt ID: Q9Y294

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	63
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-222164.046916
FMO2-HF: Nuclear repulsion	197364.681668
FMO2-HF: Total energy	-24799.365249
FMO2-MP2: Total energy	-24870.114008

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(D:68:ASP)

Summations of interaction energy for fragment #1(D:68:ASP)

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.
140.584	142.731	-0.031	-1.03	-1.087	0.001

Interaction energy analysis for fragmet #1(D:68:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.024 / q_NPA : -1.023

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	D	70	GLU	-1	-0.988	-0.979	3.820	30.957	33.104	-0.031	-1.030	-1.087	0.001
4	D	71	GLU	-1	-0.890	-0.931	6.791	30.961	30.961	0.000	0.000	0.000	0.000
5	D	72	LEU	0	-0.035	-0.040	8.540	-1.838	-1.838	0.000	0.000	0.000	0.000
6	D	73	ILE	0	-0.048	-0.025	11.971	-2.365	-2.365	0.000	0.000	0.000	0.000
7	D	74	GLY	0	0.024	0.005	13.304	1.331	1.331	0.000	0.000	0.000	0.000
8	D	75	ASP	-1	-0.940	-0.975	15.790	16.095	16.095	0.000	0.000	0.000	0.000
9	D	76	GLY	0	-0.045	-0.030	16.121	0.960	0.960	0.000	0.000	0.000	0.000
10	D	77	MET	0	0.031	0.035	16.551	0.141	0.141	0.000	0.000	0.000	0.000
11	D	78	GLU	-1	-0.901	-0.963	18.454	13.667	13.667	0.000	0.000	0.000	0.000
12	D	79	ARG	1	0.715	0.840	15.878	-19.025	-19.025	0.000	0.000	0.000	0.000
13	D	80	ASP	-1	-0.826	-0.900	17.464	17.115	17.115	0.000	0.000	0.000	0.000
14	D	81	TYR	0	-0.012	0.000	19.402	-0.616	-0.616	0.000	0.000	0.000	0.000
15	D	82	ARG	1	0.866	0.945	24.055	-13.187	-13.187	0.000	0.000	0.000	0.000
16	D	83	ALA	0	0.018	0.014	27.140	0.131	0.131	0.000	0.000	0.000	0.000
17	D	84	ILE	0	-0.013	-0.001	26.823	0.021	0.021	0.000	0.000	0.000	0.000
18	D	85	PRO	0	0.031	0.010	31.011	-0.076	-0.076	0.000	0.000	0.000	0.000
19	D	86	GLU	-1	-0.948	-0.977	33.867	9.123	9.123	0.000	0.000	0.000	0.000
20	D	87	LEU	0	-0.060	-0.038	28.800	0.027	0.027	0.000	0.000	0.000	0.000
21	D	88	ASP	-1	-0.924	-0.945	30.379	10.421	10.421	0.000	0.000	0.000	0.000
22	D	89	ALA	0	-0.038	-0.030	32.780	-0.214	-0.214	0.000	0.000	0.000	0.000
23	D	90	TYR	0	-0.040	-0.017	33.334	0.104	0.104	0.000	0.000	0.000	0.000
24	D	91	GLU	-1	-0.929	-0.960	37.084	8.347	8.347	0.000	0.000	0.000	0.000
25	D	92	ALA	0	-0.007	-0.009	38.762	-0.095	-0.095	0.000	0.000	0.000	0.000
26	D	93	GLU	-1	-0.938	-0.981	40.814	7.462	7.462	0.000	0.000	0.000	0.000
27	D	94	GLY	0	-0.031	-0.014	40.635	0.161	0.161	0.000	0.000	0.000	0.000
28	D	95	LEU	0	-0.051	-0.009	38.972	0.036	0.036	0.000	0.000	0.000	0.000
29	D	96	ALA	0	-0.027	-0.017	42.749	-0.124	-0.124	0.000	0.000	0.000	0.000
30	D	97	LEU	0	-0.034	-0.027	46.076	0.011	0.011	0.000	0.000	0.000	0.000
31	D	98	ASP	-1	-0.942	-0.974	49.121	6.029	6.029	0.000	0.000	0.000	0.000
32	D	99	ASP	-1	-0.980	-0.997	49.334	6.199	6.199	0.000	0.000	0.000	0.000
33	D	100	GLU	-1	-0.949	-0.952	51.014	5.587	5.587	0.000	0.000	0.000	0.000
34	D	101	ASP	-1	-0.959	-0.979	51.755	5.899	5.899	0.000	0.000	0.000	0.000
35	D	102	VAL	0	-0.068	-0.024	48.117	-0.029	-0.029	0.000	0.000	0.000	0.000
36	D	103	GLU	-1	-1.003	-1.003	51.561	5.690	5.690	0.000	0.000	0.000	0.000
37	D	104	GLU	-1	-0.925	-0.964	48.491	6.586	6.586	0.000	0.000	0.000	0.000
38	D	105	LEU	0	-0.044	-0.019	45.575	-0.080	-0.080	0.000	0.000	0.000	0.000
39	D	106	THR	0	0.029	0.001	50.028	-0.028	-0.028	0.000	0.000	0.000	0.000
40	D	107	ALA	0	0.015	-0.008	51.403	0.093	0.093	0.000	0.000	0.000	0.000
41	D	108	SER	0	-0.024	-0.027	51.628	0.099	0.099	0.000	0.000	0.000	0.000
42	D	109	GLN	0	0.079	0.044	50.285	0.090	0.090	0.000	0.000	0.000	0.000
43	D	110	ARG	1	0.921	0.953	44.332	-6.679	-6.679	0.000	0.000	0.000	0.000
44	D	111	GLU	-1	-0.846	-0.907	47.168	6.446	6.446	0.000	0.000	0.000	0.000
45	D	112	ALA	0	-0.064	-0.043	48.349	0.063	0.063	0.000	0.000	0.000	0.000
46	D	113	ALA	0	0.029	0.024	45.114	0.035	0.035	0.000	0.000	0.000	0.000
47	D	114	GLU	-1	-0.828	-0.915	43.309	6.987	6.987	0.000	0.000	0.000	0.000
48	D	115	ARG	1	0.881	0.928	44.043	-5.963	-5.963	0.000	0.000	0.000	0.000
49	D	116	ALA	0	0.006	0.013	45.488	0.033	0.033	0.000	0.000	0.000	0.000
50	D	117	MET	0	-0.033	-0.017	40.184	0.149	0.149	0.000	0.000	0.000	0.000
51	D	118	ARG	1	0.902	0.941	40.425	-6.689	-6.689	0.000	0.000	0.000	0.000
52	D	119	GLN	0	-0.091	-0.046	41.707	-0.046	-0.046	0.000	0.000	0.000	0.000
53	D	120	ARG	1	0.929	0.959	37.600	-7.849	-7.849	0.000	0.000	0.000	0.000
54	D	121	ASP	-1	-0.849	-0.861	37.312	8.206	8.206	0.000	0.000	0.000	0.000
55	D	122	ARG	1	0.825	0.926	37.741	-6.766	-6.766	0.000	0.000	0.000	0.000
56	D	123	GLU	-1	-0.954	-1.007	38.543	7.027	7.027	0.000	0.000	0.000	0.000
57	D	134	ALA	0	0.026	-0.006	44.558	0.011	0.011	0.000	0.000	0.000	0.000
58	D	135	ALA	0	-0.017	0.002	45.630	-0.018	-0.018	0.000	0.000	0.000	0.000
59	D	136	ALA	0	-0.008	-0.005	43.661	0.034	0.034	0.000	0.000	0.000	0.000
60	D	137	ALA	0	0.002	0.004	44.847	-0.129	-0.129	0.000	0.000	0.000	0.000
61	D	138	ALA	0	0.001	-0.002	45.075	0.136	0.136	0.000	0.000	0.000	0.000
62	D	139	ALA	0	-0.011	-0.009	47.290	-0.106	-0.106	0.000	0.000	0.000	0.000
63	D	140	ALA	0	0.007	0.015	49.175	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:68:ASP)