FMO DATABASE

FMODB ID: NN14Q

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	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	-294380.694605
FMO2-HF: Nuclear repulsion	268323.186637
FMO2-HF: Total energy	-26057.507968
FMO2-MP2: Total energy	-26132.616988

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.
-7.17	-3.828	0.417	-1.403	-2.356	0.002

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 : 0.104 / q_NPA : 0.039

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	Y	176	GLU	-1	-0.897	-0.942	3.159	-3.646	-1.333	-0.002	-0.992	-1.319	0.002
4	Y	177	ILE	0	0.099	0.044	2.614	-0.228	0.383	0.419	-0.289	-0.741	0.000
5	Y	178	LYS	1	0.968	0.984	3.999	-1.772	-1.354	0.000	-0.122	-0.296	0.000
6	Y	179	ARG	1	0.980	0.992	5.897	-0.489	-0.489	0.000	0.000	0.000	0.000
7	Y	180	TYR	0	-0.007	-0.003	7.999	0.029	0.029	0.000	0.000	0.000	0.000
8	Y	181	LYS	1	1.001	0.983	7.372	-0.267	-0.267	0.000	0.000	0.000	0.000
9	Y	182	ASN	0	0.010	0.009	10.081	0.008	0.008	0.000	0.000	0.000	0.000
10	Y	183	ARG	1	0.959	0.990	11.869	-0.097	-0.097	0.000	0.000	0.000	0.000
11	Y	184	VAL	0	-0.022	-0.014	13.477	-0.016	-0.016	0.000	0.000	0.000	0.000
12	Y	185	ALA	0	0.034	0.018	14.398	-0.012	-0.012	0.000	0.000	0.000	0.000
13	Y	186	ALA	0	0.058	0.028	15.950	-0.014	-0.014	0.000	0.000	0.000	0.000
14	Y	187	ARG	1	0.909	0.957	16.826	-0.079	-0.079	0.000	0.000	0.000	0.000
15	Y	188	LYS	1	1.017	1.011	19.198	-0.150	-0.150	0.000	0.000	0.000	0.000
16	Y	189	SER	0	-0.013	-0.002	19.750	-0.013	-0.013	0.000	0.000	0.000	0.000
17	Y	190	ARG	1	0.973	0.971	19.587	-0.138	-0.138	0.000	0.000	0.000	0.000
18	Y	191	ALA	0	0.012	0.016	23.727	-0.008	-0.008	0.000	0.000	0.000	0.000
19	Y	192	LYS	1	0.993	0.994	23.633	-0.146	-0.146	0.000	0.000	0.000	0.000
20	Y	193	PHE	0	0.015	0.003	23.591	-0.004	-0.004	0.000	0.000	0.000	0.000
21	Y	194	LYS	1	0.936	0.971	27.747	-0.082	-0.082	0.000	0.000	0.000	0.000
22	Y	195	GLN	0	0.008	-0.002	28.724	-0.008	-0.008	0.000	0.000	0.000	0.000
23	Y	196	LEU	0	0.001	0.015	29.277	-0.003	-0.003	0.000	0.000	0.000	0.000
24	Y	197	LEU	0	-0.015	-0.011	31.738	-0.003	-0.003	0.000	0.000	0.000	0.000
25	Y	198	GLN	0	-0.085	-0.051	33.830	-0.002	-0.002	0.000	0.000	0.000	0.000
26	Y	199	HIS	0	0.092	0.044	34.479	-0.004	-0.004	0.000	0.000	0.000	0.000
27	Y	200	TYR	0	0.003	-0.017	33.627	-0.003	-0.003	0.000	0.000	0.000	0.000
28	Y	201	ARG	1	0.928	0.981	37.887	-0.051	-0.051	0.000	0.000	0.000	0.000
29	Y	202	GLU	-1	-0.864	-0.925	39.588	0.043	0.043	0.000	0.000	0.000	0.000
30	Y	203	VAL	0	-0.006	0.000	39.391	-0.002	-0.002	0.000	0.000	0.000	0.000
31	Y	204	ALA	0	-0.021	0.000	41.811	-0.002	-0.002	0.000	0.000	0.000	0.000
32	Y	205	ALA	0	0.026	0.018	43.662	-0.002	-0.002	0.000	0.000	0.000	0.000
33	Y	206	ALA	0	0.002	-0.002	44.837	-0.002	-0.002	0.000	0.000	0.000	0.000
34	Y	207	LYS	1	0.823	0.881	44.877	-0.041	-0.041	0.000	0.000	0.000	0.000
35	Y	208	SER	0	-0.006	-0.005	47.389	-0.002	-0.002	0.000	0.000	0.000	0.000
36	Y	209	SER	0	-0.015	-0.011	49.590	-0.002	-0.002	0.000	0.000	0.000	0.000
37	Y	210	GLU	-1	-0.850	-0.915	48.962	0.035	0.035	0.000	0.000	0.000	0.000
38	Y	211	ASN	0	0.000	0.002	51.462	-0.002	-0.002	0.000	0.000	0.000	0.000
39	Y	212	ASP	-1	-0.746	-0.866	53.188	0.028	0.028	0.000	0.000	0.000	0.000
40	Y	213	ARG	1	0.880	0.944	54.050	-0.028	-0.028	0.000	0.000	0.000	0.000
41	Y	214	LEU	0	-0.010	-0.007	53.304	-0.001	-0.001	0.000	0.000	0.000	0.000
42	Y	215	ARG	1	0.809	0.895	55.275	-0.031	-0.031	0.000	0.000	0.000	0.000
43	Y	216	LEU	0	-0.011	0.004	59.353	-0.001	-0.001	0.000	0.000	0.000	0.000
44	Y	217	LEU	0	0.001	-0.001	59.607	-0.001	-0.001	0.000	0.000	0.000	0.000
45	Y	218	LEU	0	0.014	0.003	60.908	-0.001	-0.001	0.000	0.000	0.000	0.000
46	Y	219	LYS	1	0.880	0.942	62.959	-0.022	-0.022	0.000	0.000	0.000	0.000
47	Y	220	GLN	0	-0.039	-0.027	64.450	-0.001	-0.001	0.000	0.000	0.000	0.000
48	Y	221	MET	0	-0.014	0.000	64.934	-0.001	-0.001	0.000	0.000	0.000	0.000
49	Y	222	CYS	0	-0.045	-0.015	66.797	0.000	0.000	0.000	0.000	0.000	0.000
50	Y	223	PRO	0	0.058	0.031	68.402	0.000	0.000	0.000	0.000	0.000	0.000
51	Y	224	SER	0	-0.047	-0.027	70.333	0.000	0.000	0.000	0.000	0.000	0.000
52	Y	225	LEU	0	0.008	0.007	64.703	0.000	0.000	0.000	0.000	0.000	0.000
53	Y	226	ASP	-1	-0.864	-0.904	65.898	0.023	0.023	0.000	0.000	0.000	0.000
54	Y	227	VAL	0	0.030	-0.005	60.364	0.001	0.001	0.000	0.000	0.000	0.000
55	Y	228	ASP	-1	-0.841	-0.925	60.259	0.027	0.027	0.000	0.000	0.000	0.000
56	Y	229	SER	0	-0.015	-0.023	61.314	0.001	0.001	0.000	0.000	0.000	0.000
57	Y	230	ILE	0	-0.073	-0.023	60.903	0.000	0.000	0.000	0.000	0.000	0.000
58	Y	231	ILE	0	-0.025	-0.009	55.827	0.001	0.001	0.000	0.000	0.000	0.000
59	Y	232	PRO	0	0.053	0.041	56.707	0.000	0.000	0.000	0.000	0.000	0.000
60	Y	233	ARG	1	0.799	0.880	55.406	-0.028	-0.028	0.000	0.000	0.000	0.000
61	Y	234	THR	0	-0.052	-0.027	49.354	0.001	0.001	0.000	0.000	0.000	0.000
62	Y	235	PRO	0	-0.018	-0.001	49.949	0.000	0.000	0.000	0.000	0.000	0.000
63	Y	236	ASP	-1	-0.872	-0.919	46.686	0.038	0.038	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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