FMO DATABASE

FMODB ID: K91Z3

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	OptH
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	-221507.115079
FMO2-HF: Nuclear repulsion	196708.186937
FMO2-HF: Total energy	-24798.928142
FMO2-MP2: Total energy	-24869.644503

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.
143.401	145.582	-0.03	-1.038	-1.113	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 : -1.027

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	-0.984	-0.978	3.820	31.158	33.339	-0.030	-1.038	-1.113	0.001
4	D	71	GLU	-1	-0.969	-0.968	6.786	33.149	33.149	0.000	0.000	0.000	0.000
5	D	72	LEU	0	0.019	-0.014	8.533	-1.748	-1.748	0.000	0.000	0.000	0.000
6	D	73	ILE	0	-0.032	-0.012	11.970	-2.213	-2.213	0.000	0.000	0.000	0.000
7	D	74	GLY	0	0.018	0.007	13.297	1.294	1.294	0.000	0.000	0.000	0.000
8	D	75	ASP	-1	-0.932	-0.973	15.813	16.201	16.201	0.000	0.000	0.000	0.000
9	D	76	GLY	0	-0.065	-0.040	16.152	0.979	0.979	0.000	0.000	0.000	0.000
10	D	77	MET	0	0.061	0.032	16.674	0.022	0.022	0.000	0.000	0.000	0.000
11	D	78	GLU	-1	-0.928	-0.970	18.445	13.262	13.262	0.000	0.000	0.000	0.000
12	D	79	ARG	1	0.810	0.907	15.877	-18.935	-18.935	0.000	0.000	0.000	0.000
13	D	80	ASP	-1	-0.893	-0.945	17.647	17.115	17.115	0.000	0.000	0.000	0.000
14	D	81	TYR	0	-0.033	-0.014	19.311	-0.648	-0.648	0.000	0.000	0.000	0.000
15	D	82	ARG	1	0.885	0.950	24.049	-13.196	-13.196	0.000	0.000	0.000	0.000
16	D	83	ALA	0	0.022	0.016	27.131	0.123	0.123	0.000	0.000	0.000	0.000
17	D	84	ILE	0	-0.010	-0.001	26.818	0.017	0.017	0.000	0.000	0.000	0.000
18	D	85	PRO	0	0.027	0.005	31.002	-0.078	-0.078	0.000	0.000	0.000	0.000
19	D	86	GLU	-1	-0.955	-0.977	34.000	9.140	9.140	0.000	0.000	0.000	0.000
20	D	87	LEU	0	-0.061	-0.037	28.615	0.023	0.023	0.000	0.000	0.000	0.000
21	D	88	ASP	-1	-0.925	-0.947	30.459	10.473	10.473	0.000	0.000	0.000	0.000
22	D	89	ALA	0	-0.038	-0.030	32.778	-0.220	-0.220	0.000	0.000	0.000	0.000
23	D	90	TYR	0	-0.040	-0.017	33.172	0.103	0.103	0.000	0.000	0.000	0.000
24	D	91	GLU	-1	-0.929	-0.958	37.052	8.394	8.394	0.000	0.000	0.000	0.000
25	D	92	ALA	0	-0.013	-0.013	38.748	-0.098	-0.098	0.000	0.000	0.000	0.000
26	D	93	GLU	-1	-0.937	-0.981	40.416	7.624	7.624	0.000	0.000	0.000	0.000
27	D	94	GLY	0	-0.034	-0.013	40.554	0.158	0.158	0.000	0.000	0.000	0.000
28	D	95	LEU	0	-0.044	-0.008	39.011	0.029	0.029	0.000	0.000	0.000	0.000
29	D	96	ALA	0	-0.026	-0.017	42.668	-0.124	-0.124	0.000	0.000	0.000	0.000
30	D	97	LEU	0	-0.035	-0.029	45.994	0.012	0.012	0.000	0.000	0.000	0.000
31	D	98	ASP	-1	-0.940	-0.971	49.040	6.030	6.030	0.000	0.000	0.000	0.000
32	D	99	ASP	-1	-0.984	-0.998	49.252	6.203	6.203	0.000	0.000	0.000	0.000
33	D	100	GLU	-1	-0.965	-0.964	50.944	5.593	5.593	0.000	0.000	0.000	0.000
34	D	101	ASP	-1	-0.954	-0.970	51.674	5.889	5.889	0.000	0.000	0.000	0.000
35	D	102	VAL	0	-0.053	-0.019	48.128	-0.029	-0.029	0.000	0.000	0.000	0.000
36	D	103	GLU	-1	-1.003	-1.008	51.482	5.732	5.732	0.000	0.000	0.000	0.000
37	D	104	GLU	-1	-0.930	-0.961	48.605	6.560	6.560	0.000	0.000	0.000	0.000
38	D	105	LEU	0	-0.041	-0.023	45.466	-0.078	-0.078	0.000	0.000	0.000	0.000
39	D	106	THR	0	0.029	0.006	49.954	-0.028	-0.028	0.000	0.000	0.000	0.000
40	D	107	ALA	0	0.016	-0.009	51.331	0.091	0.091	0.000	0.000	0.000	0.000
41	D	108	SER	0	-0.028	-0.028	51.560	0.098	0.098	0.000	0.000	0.000	0.000
42	D	109	GLN	0	0.085	0.045	50.201	0.091	0.091	0.000	0.000	0.000	0.000
43	D	110	ARG	1	0.918	0.958	43.823	-6.686	-6.686	0.000	0.000	0.000	0.000
44	D	111	GLU	-1	-0.897	-0.942	47.100	6.432	6.432	0.000	0.000	0.000	0.000
45	D	112	ALA	0	-0.062	-0.039	48.284	0.068	0.068	0.000	0.000	0.000	0.000
46	D	113	ALA	0	0.027	0.021	45.007	0.040	0.040	0.000	0.000	0.000	0.000
47	D	114	GLU	-1	-0.835	-0.925	43.280	6.976	6.976	0.000	0.000	0.000	0.000
48	D	115	ARG	1	0.871	0.923	43.981	-5.945	-5.945	0.000	0.000	0.000	0.000
49	D	116	ALA	0	0.010	0.015	45.362	0.032	0.032	0.000	0.000	0.000	0.000
50	D	117	MET	0	-0.026	-0.017	40.065	0.165	0.165	0.000	0.000	0.000	0.000
51	D	118	ARG	1	0.968	0.982	40.364	-6.761	-6.761	0.000	0.000	0.000	0.000
52	D	119	GLN	0	-0.039	-0.012	41.651	0.064	0.064	0.000	0.000	0.000	0.000
53	D	120	ARG	1	1.017	1.009	38.031	-7.766	-7.766	0.000	0.000	0.000	0.000
54	D	121	ASP	-1	-0.967	-0.975	36.331	8.347	8.347	0.000	0.000	0.000	0.000
55	D	122	ARG	1	0.815	0.925	37.688	-6.806	-6.806	0.000	0.000	0.000	0.000
56	D	123	GLU	-1	-0.976	-0.975	38.072	7.123	7.123	0.000	0.000	0.000	0.000
57	D	134	ALA	0	0.018	-0.009	44.590	0.003	0.003	0.000	0.000	0.000	0.000
58	D	135	ALA	0	-0.016	-0.002	45.629	-0.010	-0.010	0.000	0.000	0.000	0.000
59	D	136	ALA	0	0.002	0.004	43.581	0.039	0.039	0.000	0.000	0.000	0.000
60	D	137	ALA	0	-0.004	0.001	44.622	-0.134	-0.134	0.000	0.000	0.000	0.000
61	D	138	ALA	0	0.002	-0.001	44.946	0.136	0.136	0.000	0.000	0.000	0.000
62	D	139	ALA	0	-0.007	-0.007	47.199	-0.105	-0.105	0.000	0.000	0.000	0.000
63	D	140	ALA	0	0.004	0.013	49.231	0.021	0.021	0.000	0.000	0.000	0.000

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