FMO DATABASE

FMODB ID: 892LY

Calculation Name: 2C9L-Y-Xray372

Preferred Name: Trans-activator protein BZLF1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2C9L

Chain ID: Y

ChEMBL ID: CHEMBL1293280

UniProt ID: P03206

Base Structure: X-ray

Registration Date: 2023-09-21

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	-295089.97776
FMO2-HF: Nuclear repulsion	269032.866053
FMO2-HF: Total energy	-26057.111708
FMO2-MP2: Total energy	-26132.297499

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(Y:174:MET)

Summations of interaction energy for fragment #1(Y:174: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.
-7.882	-4.528	0.389	-1.383	-2.361	0.003

Interaction energy analysis for fragmet #1(Y:174:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.107 / q_NPA : 0.042

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	Y	176	GLU	-1	-0.895	-0.944	3.203	-3.687	-1.372	-0.001	-1.000	-1.314	0.002
4	Y	177	ILE	0	0.112	0.048	2.606	-0.289	0.329	0.390	-0.260	-0.749	0.001
5	Y	178	LYS	1	0.955	0.982	4.001	-1.932	-1.511	0.000	-0.123	-0.298	0.000
6	Y	179	ARG	1	0.969	0.990	5.885	-0.669	-0.669	0.000	0.000	0.000	0.000
7	Y	180	TYR	0	-0.007	-0.006	8.004	0.006	0.006	0.000	0.000	0.000	0.000
8	Y	181	LYS	1	0.997	0.983	7.238	-0.333	-0.333	0.000	0.000	0.000	0.000
9	Y	182	ASN	0	0.021	0.014	10.062	0.009	0.009	0.000	0.000	0.000	0.000
10	Y	183	ARG	1	0.943	0.981	11.641	-0.160	-0.160	0.000	0.000	0.000	0.000
11	Y	184	VAL	0	-0.029	-0.011	13.472	-0.022	-0.022	0.000	0.000	0.000	0.000
12	Y	185	ALA	0	0.047	0.020	14.415	-0.017	-0.017	0.000	0.000	0.000	0.000
13	Y	186	ALA	0	0.034	0.016	15.939	-0.018	-0.018	0.000	0.000	0.000	0.000
14	Y	187	ARG	1	0.915	0.952	17.061	-0.114	-0.114	0.000	0.000	0.000	0.000
15	Y	188	LYS	1	1.018	1.013	19.195	-0.168	-0.168	0.000	0.000	0.000	0.000
16	Y	189	SER	0	-0.024	-0.006	19.794	-0.016	-0.016	0.000	0.000	0.000	0.000
17	Y	190	ARG	1	1.007	0.993	19.485	-0.160	-0.160	0.000	0.000	0.000	0.000
18	Y	191	ALA	0	0.012	0.017	23.715	-0.009	-0.009	0.000	0.000	0.000	0.000
19	Y	192	LYS	1	0.974	0.981	24.037	-0.152	-0.152	0.000	0.000	0.000	0.000
20	Y	193	PHE	0	0.011	-0.005	23.679	-0.005	-0.005	0.000	0.000	0.000	0.000
21	Y	194	LYS	1	0.927	0.967	27.741	-0.093	-0.093	0.000	0.000	0.000	0.000
22	Y	195	GLN	0	0.029	0.020	28.094	-0.010	-0.010	0.000	0.000	0.000	0.000
23	Y	196	LEU	0	0.015	0.016	28.899	-0.003	-0.003	0.000	0.000	0.000	0.000
24	Y	197	LEU	0	-0.010	-0.008	31.725	-0.004	-0.004	0.000	0.000	0.000	0.000
25	Y	198	GLN	0	-0.111	-0.068	33.817	-0.003	-0.003	0.000	0.000	0.000	0.000
26	Y	199	HIS	0	0.096	0.047	34.558	-0.004	-0.004	0.000	0.000	0.000	0.000
27	Y	200	TYR	0	-0.012	-0.023	33.450	-0.003	-0.003	0.000	0.000	0.000	0.000
28	Y	201	ARG	1	0.927	0.977	37.875	-0.056	-0.056	0.000	0.000	0.000	0.000
29	Y	202	GLU	-1	-0.845	-0.912	38.922	0.048	0.048	0.000	0.000	0.000	0.000
30	Y	203	VAL	0	0.002	0.007	39.414	-0.003	-0.003	0.000	0.000	0.000	0.000
31	Y	204	ALA	0	-0.020	-0.003	41.800	-0.002	-0.002	0.000	0.000	0.000	0.000
32	Y	205	ALA	0	0.026	0.018	43.652	-0.002	-0.002	0.000	0.000	0.000	0.000
33	Y	206	ALA	0	0.013	0.002	44.852	-0.002	-0.002	0.000	0.000	0.000	0.000
34	Y	207	LYS	1	0.955	0.968	44.003	-0.048	-0.048	0.000	0.000	0.000	0.000
35	Y	208	SER	0	0.000	0.007	47.373	-0.002	-0.002	0.000	0.000	0.000	0.000
36	Y	209	SER	0	0.003	-0.003	49.584	-0.002	-0.002	0.000	0.000	0.000	0.000
37	Y	210	GLU	-1	-0.966	-0.994	49.614	0.036	0.036	0.000	0.000	0.000	0.000
38	Y	211	ASN	0	0.000	0.008	51.463	-0.002	-0.002	0.000	0.000	0.000	0.000
39	Y	212	ASP	-1	-0.828	-0.923	53.173	0.032	0.032	0.000	0.000	0.000	0.000
40	Y	213	ARG	1	0.880	0.937	54.272	-0.030	-0.030	0.000	0.000	0.000	0.000
41	Y	214	LEU	0	-0.006	-0.006	53.210	-0.001	-0.001	0.000	0.000	0.000	0.000
42	Y	215	ARG	1	0.809	0.897	55.249	-0.033	-0.033	0.000	0.000	0.000	0.000
43	Y	216	LEU	0	0.004	0.010	59.338	-0.001	-0.001	0.000	0.000	0.000	0.000
44	Y	217	LEU	0	0.008	0.003	59.565	-0.001	-0.001	0.000	0.000	0.000	0.000
45	Y	218	LEU	0	0.020	0.003	60.766	-0.001	-0.001	0.000	0.000	0.000	0.000
46	Y	219	LYS	1	0.910	0.961	62.939	-0.023	-0.023	0.000	0.000	0.000	0.000
47	Y	220	GLN	0	-0.052	-0.032	64.786	-0.001	-0.001	0.000	0.000	0.000	0.000
48	Y	221	MET	0	-0.013	-0.005	64.889	-0.001	-0.001	0.000	0.000	0.000	0.000
49	Y	222	CYS	0	-0.052	-0.012	66.567	-0.001	-0.001	0.000	0.000	0.000	0.000
50	Y	223	PRO	0	0.031	0.017	68.386	0.000	0.000	0.000	0.000	0.000	0.000
51	Y	224	SER	0	-0.041	-0.021	70.317	0.000	0.000	0.000	0.000	0.000	0.000
52	Y	225	LEU	0	0.011	0.010	64.715	0.000	0.000	0.000	0.000	0.000	0.000
53	Y	226	ASP	-1	-0.896	-0.938	65.797	0.025	0.025	0.000	0.000	0.000	0.000
54	Y	227	VAL	0	0.034	-0.009	60.386	0.001	0.001	0.000	0.000	0.000	0.000
55	Y	228	ASP	-1	-0.879	-0.938	60.750	0.029	0.029	0.000	0.000	0.000	0.000
56	Y	229	SER	0	-0.005	-0.009	61.314	0.001	0.001	0.000	0.000	0.000	0.000
57	Y	230	ILE	0	-0.061	-0.013	60.718	0.000	0.000	0.000	0.000	0.000	0.000
58	Y	231	ILE	0	-0.033	-0.013	55.873	0.001	0.001	0.000	0.000	0.000	0.000
59	Y	232	PRO	0	0.055	0.050	56.412	0.000	0.000	0.000	0.000	0.000	0.000
60	Y	233	ARG	1	0.850	0.907	55.393	-0.029	-0.029	0.000	0.000	0.000	0.000
61	Y	234	THR	0	-0.036	-0.020	49.223	0.001	0.001	0.000	0.000	0.000	0.000
62	Y	235	PRO	0	-0.043	-0.001	49.790	0.000	0.000	0.000	0.000	0.000	0.000
63	Y	236	ASP	-1	-0.856	-0.927	46.690	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(Y:174:MET)