FMO DATABASE

FMODB ID: G61G1

Calculation Name: 5T01-A-Xray372

Preferred Name: Proto-oncogene c-JUN

Target Type: SINGLE PROTEIN

Ligand Name: 5-methyl-2'-deoxy-cytidine-5'-monophosphate

ligand 3-letter code: 5CM

PDB ID: 5T01

Chain ID: A

ChEMBL ID: CHEMBL4977

UniProt ID: P05412

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	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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-271162.266125
FMO2-HF: Nuclear repulsion	245075.739424
FMO2-HF: Total energy	-26086.526701
FMO2-MP2: Total energy	-26160.541627

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(A:252:HIS)

Summations of interaction energy for fragment #1(A:252:HIS)

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.
-4.901	-1.913	0.75	-1.484	-2.254	0.002

Interaction energy analysis for fragmet #1(A:252:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.097 / q_NPA : 0.044

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	A	254	LYS	1	0.984	0.977	3.207	-2.755	0.044	0.751	-1.470	-2.081	0.002
4	A	255	ALA	0	0.090	0.036	4.217	1.306	1.495	-0.001	-0.014	-0.173	0.000
5	A	256	GLU	-1	-0.797	-0.876	5.444	-0.115	-0.115	0.000	0.000	0.000	0.000
6	A	257	ARG	1	0.984	0.990	8.148	-0.699	-0.699	0.000	0.000	0.000	0.000
7	A	258	LYS	1	0.974	0.968	5.644	-0.689	-0.689	0.000	0.000	0.000	0.000
8	A	259	ARG	1	0.898	0.946	8.226	0.895	0.895	0.000	0.000	0.000	0.000
9	A	260	MET	0	0.032	0.030	10.849	0.091	0.091	0.000	0.000	0.000	0.000
10	A	261	ARG	1	0.984	0.985	10.213	-1.383	-1.383	0.000	0.000	0.000	0.000
11	A	262	ASN	0	0.045	0.027	10.572	0.267	0.267	0.000	0.000	0.000	0.000
12	A	263	ARG	1	0.964	0.976	13.127	0.162	0.162	0.000	0.000	0.000	0.000
13	A	264	ILE	0	0.011	0.004	15.865	0.011	0.011	0.000	0.000	0.000	0.000
14	A	265	ALA	0	0.004	-0.001	15.275	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	266	ALA	0	0.023	0.011	17.113	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	267	SER	0	0.014	0.008	18.928	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	268	LYS	1	0.975	0.995	19.373	-0.454	-0.454	0.000	0.000	0.000	0.000
18	A	269	SER	0	-0.049	-0.015	20.317	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	270	ARG	1	0.965	0.966	20.862	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	271	LYS	1	0.930	0.982	24.942	-0.229	-0.229	0.000	0.000	0.000	0.000
21	A	272	ARG	1	0.962	0.963	20.645	-0.461	-0.461	0.000	0.000	0.000	0.000
22	A	273	LYS	1	0.922	0.974	23.323	-0.244	-0.244	0.000	0.000	0.000	0.000
23	A	274	LEU	0	0.055	0.031	28.482	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	275	GLU	-1	-0.840	-0.938	29.583	0.229	0.229	0.000	0.000	0.000	0.000
25	A	276	ARG	1	0.936	0.969	29.756	-0.238	-0.238	0.000	0.000	0.000	0.000
26	A	277	ILE	0	0.023	0.016	32.599	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	278	ALA	0	0.072	0.040	34.959	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	279	ARG	1	0.913	0.950	34.397	-0.205	-0.205	0.000	0.000	0.000	0.000
29	A	280	LEU	0	-0.025	-0.008	35.138	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	281	GLU	-1	-0.887	-0.945	38.591	0.097	0.097	0.000	0.000	0.000	0.000
31	A	282	GLU	-1	-0.790	-0.871	40.573	0.103	0.103	0.000	0.000	0.000	0.000
32	A	283	LYS	1	0.951	0.985	41.150	-0.147	-0.147	0.000	0.000	0.000	0.000
33	A	284	VAL	0	0.017	-0.004	42.529	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	285	LYS	1	0.821	0.888	44.789	-0.104	-0.104	0.000	0.000	0.000	0.000
35	A	286	THR	0	-0.018	-0.013	45.604	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	287	LEU	0	-0.021	-0.016	45.211	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	288	LYS	1	0.955	0.984	47.362	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	289	ALA	0	0.022	0.035	50.806	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	290	GLN	0	0.055	0.017	49.218	0.002	0.002	0.000	0.000	0.000	0.000
40	A	291	ASN	0	-0.069	-0.033	52.724	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	292	SER	0	0.028	0.005	54.472	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	293	GLU	-1	-0.906	-0.952	54.956	0.086	0.086	0.000	0.000	0.000	0.000
43	A	294	LEU	0	-0.008	0.003	54.894	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	295	ALA	0	0.015	0.009	58.549	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	296	SER	0	-0.017	0.001	60.434	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	297	THR	0	0.024	-0.004	61.223	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	298	ALA	0	0.007	-0.002	62.234	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	299	ASN	0	-0.058	-0.037	63.973	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	300	MET	0	0.060	0.044	66.657	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	301	LEU	0	0.026	0.005	65.190	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	302	ARG	1	0.841	0.916	65.842	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	303	GLU	-1	-0.885	-0.940	70.069	0.048	0.048	0.000	0.000	0.000	0.000
53	A	304	GLN	0	0.030	0.025	71.473	0.000	0.000	0.000	0.000	0.000	0.000
54	A	305	VAL	0	-0.005	-0.013	71.426	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	306	ALA	0	-0.030	-0.010	74.183	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	307	GLN	0	-0.033	-0.022	75.251	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	308	LEU	0	-0.032	-0.026	75.216	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	309	LYS	1	0.938	0.964	75.126	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	310	GLN	0	0.028	0.020	79.863	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	311	LYS	1	0.920	0.964	81.648	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	312	VAL	0	-0.028	-0.004	81.566	0.000	0.000	0.000	0.000	0.000	0.000
62	A	313	MET	0	-0.041	0.000	84.430	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:252:HIS)