FMO DATABASE

FMODB ID: 526VZ

Calculation Name: 1A02-F-Xray372

Preferred Name: Transcription factor AP1

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 1A02

Chain ID: F

ChEMBL ID: CHEMBL2111421

UniProt ID: P01100

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	53
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-222464.280023
FMO2-HF: Nuclear repulsion	200279.084643
FMO2-HF: Total energy	-22185.19538
FMO2-MP2: Total energy	-22250.08653

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(F:140:ARG)

Summations of interaction energy for fragment #1(F:140:ARG)

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.
128.329	134.374	1.296	-2.16	-5.183	-0.009

Interaction energy analysis for fragmet #1(F:140:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.014 / q_NPA : 0.999

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	F	142	ILE	0	0.103	0.052	2.437	-3.244	0.068	1.019	-1.354	-2.978	-0.008
4	F	143	ARG	1	0.950	0.975	2.903	40.329	42.195	0.261	-0.551	-1.576	-0.002
5	F	144	ARG	1	0.960	0.979	3.490	30.611	31.478	0.016	-0.255	-0.629	0.001
6	F	145	GLU	-1	-0.869	-0.941	6.195	-30.078	-30.078	0.000	0.000	0.000	0.000
7	F	146	ARG	1	1.017	1.000	6.402	37.366	37.366	0.000	0.000	0.000	0.000
8	F	147	ASN	0	0.014	0.015	8.508	2.016	2.016	0.000	0.000	0.000	0.000
9	F	148	LYS	1	0.952	0.976	10.290	22.345	22.345	0.000	0.000	0.000	0.000
10	F	149	MET	0	0.023	0.015	12.185	0.827	0.827	0.000	0.000	0.000	0.000
11	F	150	ALA	0	0.006	0.010	13.085	1.290	1.290	0.000	0.000	0.000	0.000
12	F	151	ALA	0	0.033	0.010	14.277	1.269	1.269	0.000	0.000	0.000	0.000
13	F	152	ALA	0	-0.023	-0.020	16.069	1.067	1.067	0.000	0.000	0.000	0.000
14	F	153	LYS	1	0.998	1.007	17.743	16.691	16.691	0.000	0.000	0.000	0.000
15	F	154	SER	0	-0.045	-0.021	18.827	0.996	0.996	0.000	0.000	0.000	0.000
16	F	155	ARG	1	0.931	0.959	17.688	14.813	14.813	0.000	0.000	0.000	0.000
17	F	156	ASN	0	0.028	0.021	21.421	0.938	0.938	0.000	0.000	0.000	0.000
18	F	157	ARG	1	1.001	1.007	23.414	12.812	12.812	0.000	0.000	0.000	0.000
19	F	158	ARG	1	0.931	0.965	22.733	12.169	12.169	0.000	0.000	0.000	0.000
20	F	159	ARG	1	0.784	0.876	26.088	10.979	10.979	0.000	0.000	0.000	0.000
21	F	160	GLU	-1	-0.815	-0.900	27.824	-10.702	-10.702	0.000	0.000	0.000	0.000
22	F	161	LEU	0	-0.029	0.010	29.563	0.238	0.238	0.000	0.000	0.000	0.000
23	F	162	THR	0	-0.011	-0.019	31.165	0.189	0.189	0.000	0.000	0.000	0.000
24	F	163	ASP	-1	-0.814	-0.902	31.545	-9.411	-9.411	0.000	0.000	0.000	0.000
25	F	164	THR	0	-0.057	-0.039	33.013	0.228	0.228	0.000	0.000	0.000	0.000
26	F	165	LEU	0	-0.008	-0.010	34.752	0.170	0.170	0.000	0.000	0.000	0.000
27	F	166	GLN	0	-0.065	-0.033	36.958	0.056	0.056	0.000	0.000	0.000	0.000
28	F	167	ALA	0	-0.004	-0.005	38.211	0.200	0.200	0.000	0.000	0.000	0.000
29	F	168	GLU	-1	-0.949	-0.972	39.745	-7.611	-7.611	0.000	0.000	0.000	0.000
30	F	169	THR	0	-0.017	-0.039	41.494	0.137	0.137	0.000	0.000	0.000	0.000
31	F	170	ASP	-1	-0.847	-0.903	42.395	-7.105	-7.105	0.000	0.000	0.000	0.000
32	F	171	GLN	0	-0.068	-0.038	43.536	-0.003	-0.003	0.000	0.000	0.000	0.000
33	F	172	LEU	0	0.007	0.014	45.177	0.176	0.176	0.000	0.000	0.000	0.000
34	F	173	GLU	-1	-0.828	-0.894	47.231	-6.106	-6.106	0.000	0.000	0.000	0.000
35	F	174	ASP	-1	-0.926	-0.940	48.768	-6.071	-6.071	0.000	0.000	0.000	0.000
36	F	175	GLU	-1	-0.880	-0.943	48.158	-6.362	-6.362	0.000	0.000	0.000	0.000
37	F	176	LYS	1	0.770	0.871	50.983	6.241	6.241	0.000	0.000	0.000	0.000
38	F	177	SER	0	-0.018	-0.024	52.583	0.172	0.172	0.000	0.000	0.000	0.000
39	F	178	ALA	0	-0.001	0.011	54.688	0.145	0.145	0.000	0.000	0.000	0.000
40	F	179	LEU	0	0.034	0.018	55.061	0.132	0.132	0.000	0.000	0.000	0.000
41	F	180	GLN	0	-0.028	-0.022	56.287	0.042	0.042	0.000	0.000	0.000	0.000
42	F	181	THR	0	-0.040	-0.031	58.653	0.127	0.127	0.000	0.000	0.000	0.000
43	F	182	GLU	-1	-0.926	-0.946	60.455	-5.117	-5.117	0.000	0.000	0.000	0.000
44	F	183	ILE	0	0.014	-0.003	60.829	0.121	0.121	0.000	0.000	0.000	0.000
45	F	184	ALA	0	-0.012	-0.004	63.586	0.101	0.101	0.000	0.000	0.000	0.000
46	F	185	ASN	0	-0.074	-0.048	64.352	0.163	0.163	0.000	0.000	0.000	0.000
47	F	186	LEU	0	0.007	0.008	64.960	0.103	0.103	0.000	0.000	0.000	0.000
48	F	187	LEU	0	-0.017	-0.012	66.758	0.089	0.089	0.000	0.000	0.000	0.000
49	F	188	LYS	1	0.958	0.978	69.601	4.557	4.557	0.000	0.000	0.000	0.000
50	F	189	GLU	-1	-0.822	-0.887	71.093	-4.245	-4.245	0.000	0.000	0.000	0.000
51	F	190	LYS	1	0.797	0.900	72.394	4.366	4.366	0.000	0.000	0.000	0.000
52	F	191	GLU	-1	-0.889	-0.938	73.795	-4.178	-4.178	0.000	0.000	0.000	0.000
53	F	192	LYS	1	0.735	0.859	75.860	4.291	4.291	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(F:140:ARG)