FMO DATABASE

FMODB ID: JQ319

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

Total energy (hartree)

FMO2-HF: Electronic energy	-294781.562266
FMO2-HF: Nuclear repulsion	268723.920611
FMO2-HF: Total energy	-26057.641655
FMO2-MP2: Total energy	-26132.724197

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.
-6.02	-3.158	0.528	-1.24	-2.151	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 : 0.114 / 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	-0.906	-0.945	3.305	-3.071	-1.138	-0.004	-0.823	-1.107	0.002
4	Y	177	ILE	0	0.095	0.041	2.586	-0.315	0.216	0.533	-0.298	-0.765	0.000
5	Y	178	LYS	1	0.977	0.989	4.142	-1.444	-1.046	-0.001	-0.119	-0.279	0.000
6	Y	179	ARG	1	0.979	0.990	6.019	-0.401	-0.401	0.000	0.000	0.000	0.000
7	Y	180	TYR	0	0.003	0.002	8.051	0.039	0.039	0.000	0.000	0.000	0.000
8	Y	181	LYS	1	0.987	0.978	7.246	-0.210	-0.210	0.000	0.000	0.000	0.000
9	Y	182	ASN	0	0.022	0.015	10.101	0.013	0.013	0.000	0.000	0.000	0.000
10	Y	183	ARG	1	0.961	0.989	11.975	-0.067	-0.067	0.000	0.000	0.000	0.000
11	Y	184	VAL	0	-0.018	-0.010	13.417	-0.010	-0.010	0.000	0.000	0.000	0.000
12	Y	185	ALA	0	0.020	0.011	14.261	-0.006	-0.006	0.000	0.000	0.000	0.000
13	Y	186	ALA	0	0.060	0.024	15.931	-0.011	-0.011	0.000	0.000	0.000	0.000
14	Y	187	ARG	1	0.902	0.966	16.867	-0.055	-0.055	0.000	0.000	0.000	0.000
15	Y	188	LYS	1	1.019	1.009	19.099	-0.120	-0.120	0.000	0.000	0.000	0.000
16	Y	189	SER	0	-0.002	0.000	19.784	-0.010	-0.010	0.000	0.000	0.000	0.000
17	Y	190	ARG	1	0.950	0.957	19.727	-0.112	-0.112	0.000	0.000	0.000	0.000
18	Y	191	ALA	0	0.021	0.015	23.744	-0.006	-0.006	0.000	0.000	0.000	0.000
19	Y	192	LYS	1	0.992	1.000	23.513	-0.127	-0.127	0.000	0.000	0.000	0.000
20	Y	193	PHE	0	0.026	0.007	23.619	-0.004	-0.004	0.000	0.000	0.000	0.000
21	Y	194	LYS	1	0.929	0.969	27.854	-0.069	-0.069	0.000	0.000	0.000	0.000
22	Y	195	GLN	0	0.011	-0.005	28.818	-0.006	-0.006	0.000	0.000	0.000	0.000
23	Y	196	LEU	0	-0.005	0.012	29.364	-0.002	-0.002	0.000	0.000	0.000	0.000
24	Y	197	LEU	0	-0.004	-0.003	31.807	-0.002	-0.002	0.000	0.000	0.000	0.000
25	Y	198	GLN	0	-0.093	-0.050	33.890	-0.001	-0.001	0.000	0.000	0.000	0.000
26	Y	199	HIS	0	0.096	0.043	34.504	-0.004	-0.004	0.000	0.000	0.000	0.000
27	Y	200	TYR	0	0.005	-0.013	33.699	-0.002	-0.002	0.000	0.000	0.000	0.000
28	Y	201	ARG	1	0.926	0.974	37.860	-0.043	-0.043	0.000	0.000	0.000	0.000
29	Y	202	GLU	-1	-0.866	-0.920	39.723	0.036	0.036	0.000	0.000	0.000	0.000
30	Y	203	VAL	0	-0.012	-0.011	39.187	-0.002	-0.002	0.000	0.000	0.000	0.000
31	Y	204	ALA	0	-0.016	-0.003	41.799	-0.001	-0.001	0.000	0.000	0.000	0.000
32	Y	205	ALA	0	0.026	0.015	43.657	-0.002	-0.002	0.000	0.000	0.000	0.000
33	Y	206	ALA	0	0.003	0.008	44.879	-0.002	-0.002	0.000	0.000	0.000	0.000
34	Y	207	LYS	1	0.821	0.880	45.013	-0.036	-0.036	0.000	0.000	0.000	0.000
35	Y	208	SER	0	-0.023	-0.019	47.449	-0.001	-0.001	0.000	0.000	0.000	0.000
36	Y	209	SER	0	-0.023	-0.027	49.684	-0.002	-0.002	0.000	0.000	0.000	0.000
37	Y	210	GLU	-1	-0.846	-0.908	48.904	0.031	0.031	0.000	0.000	0.000	0.000
38	Y	211	ASN	0	0.027	0.013	51.484	-0.002	-0.002	0.000	0.000	0.000	0.000
39	Y	212	ASP	-1	-0.747	-0.859	53.229	0.024	0.024	0.000	0.000	0.000	0.000
40	Y	213	ARG	1	0.918	0.960	53.644	-0.024	-0.024	0.000	0.000	0.000	0.000
41	Y	214	LEU	0	-0.016	-0.002	53.207	-0.001	-0.001	0.000	0.000	0.000	0.000
42	Y	215	ARG	1	0.775	0.880	55.100	-0.027	-0.027	0.000	0.000	0.000	0.000
43	Y	216	LEU	0	-0.009	0.003	59.403	-0.001	-0.001	0.000	0.000	0.000	0.000
44	Y	217	LEU	0	0.009	0.004	59.284	-0.001	-0.001	0.000	0.000	0.000	0.000
45	Y	218	LEU	0	0.009	0.000	60.758	-0.001	-0.001	0.000	0.000	0.000	0.000
46	Y	219	LYS	1	0.847	0.906	62.780	-0.019	-0.019	0.000	0.000	0.000	0.000
47	Y	220	GLN	0	-0.040	-0.027	64.128	0.000	0.000	0.000	0.000	0.000	0.000
48	Y	221	MET	0	-0.011	-0.003	64.497	-0.001	-0.001	0.000	0.000	0.000	0.000
49	Y	222	CYS	0	-0.063	-0.030	66.695	0.000	0.000	0.000	0.000	0.000	0.000
50	Y	223	PRO	0	0.067	0.042	68.247	0.000	0.000	0.000	0.000	0.000	0.000
51	Y	224	SER	0	-0.021	-0.007	70.210	0.000	0.000	0.000	0.000	0.000	0.000
52	Y	225	LEU	0	0.017	0.018	64.445	0.000	0.000	0.000	0.000	0.000	0.000
53	Y	226	ASP	-1	-0.846	-0.900	65.744	0.020	0.020	0.000	0.000	0.000	0.000
54	Y	227	VAL	0	0.025	-0.002	60.254	0.001	0.001	0.000	0.000	0.000	0.000
55	Y	228	ASP	-1	-0.813	-0.899	60.081	0.024	0.024	0.000	0.000	0.000	0.000
56	Y	229	SER	0	-0.026	-0.029	61.025	0.001	0.001	0.000	0.000	0.000	0.000
57	Y	230	ILE	0	-0.072	-0.027	61.120	0.000	0.000	0.000	0.000	0.000	0.000
58	Y	231	ILE	0	-0.027	-0.010	56.013	0.001	0.001	0.000	0.000	0.000	0.000
59	Y	232	PRO	0	0.052	0.037	56.794	0.000	0.000	0.000	0.000	0.000	0.000
60	Y	233	ARG	1	0.771	0.853	55.251	-0.024	-0.024	0.000	0.000	0.000	0.000
61	Y	234	THR	0	-0.022	-0.007	49.050	0.001	0.001	0.000	0.000	0.000	0.000
62	Y	235	PRO	0	-0.030	-0.006	50.357	0.000	0.000	0.000	0.000	0.000	0.000
63	Y	236	ASP	-1	-0.884	-0.915	46.506	0.034	0.034	0.000	0.000	0.000	0.000

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