FMO DATABASE

FMODB ID: QY6GY

Calculation Name: 1A02-J-Xray372

Preferred Name: Transcription factor AP1

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 1A02

Chain ID: J

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	52
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-212804.480053
FMO2-HF: Nuclear repulsion	191379.912322
FMO2-HF: Total energy	-21424.567731
FMO2-MP2: Total energy	-21486.595267

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(J:267:ARG)

Summations of interaction energy for fragment #1(J:267: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.
205.37	209.175	0.631	-1.401	-3.036	0

Interaction energy analysis for fragmet #1(J:267:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.062 / q_NPA : 1.022

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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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	J	269	ARG	1	1.050	1.022	3.761	36.870	38.715	-0.007	-0.781	-1.057	0.001
4	J	270	MET	0	0.025	0.024	2.691	4.081	5.649	0.639	-0.532	-1.675	-0.001
5	J	271	ARG	1	1.007	1.000	4.019	27.880	28.272	-0.001	-0.088	-0.304	0.000
6	J	272	ASN	0	-0.001	0.002	5.796	3.029	3.029	0.000	0.000	0.000	0.000
7	J	273	ARG	1	1.022	1.008	7.261	33.260	33.260	0.000	0.000	0.000	0.000
8	J	274	ILE	0	0.015	0.005	6.705	2.194	2.194	0.000	0.000	0.000	0.000
9	J	275	ALA	0	-0.017	-0.004	9.797	1.898	1.898	0.000	0.000	0.000	0.000
10	J	276	ALA	0	0.048	0.016	11.880	1.561	1.561	0.000	0.000	0.000	0.000
11	J	277	SER	0	-0.032	-0.014	12.761	1.620	1.620	0.000	0.000	0.000	0.000
12	J	278	LYS	1	0.996	0.997	13.757	18.278	18.278	0.000	0.000	0.000	0.000
13	J	279	SER	0	-0.017	-0.017	15.792	1.225	1.225	0.000	0.000	0.000	0.000
14	J	280	ARG	1	0.979	0.992	14.329	18.642	18.642	0.000	0.000	0.000	0.000
15	J	281	LYS	1	0.948	0.977	18.521	13.527	13.527	0.000	0.000	0.000	0.000
16	J	282	ARG	1	0.942	0.951	19.042	14.011	14.011	0.000	0.000	0.000	0.000
17	J	283	LYS	1	0.962	0.991	21.985	12.772	12.772	0.000	0.000	0.000	0.000
18	J	284	LEU	0	0.057	0.033	23.260	0.376	0.376	0.000	0.000	0.000	0.000
19	J	285	GLU	-1	-0.822	-0.884	23.955	-11.050	-11.050	0.000	0.000	0.000	0.000
20	J	286	ARG	1	0.944	0.966	25.917	10.186	10.186	0.000	0.000	0.000	0.000
21	J	287	ILE	0	0.012	0.003	27.766	0.311	0.311	0.000	0.000	0.000	0.000
22	J	288	ALA	0	0.051	0.035	29.278	0.326	0.326	0.000	0.000	0.000	0.000
23	J	289	ARG	1	0.932	0.949	26.862	10.543	10.543	0.000	0.000	0.000	0.000
24	J	290	LEU	0	-0.074	-0.034	31.684	0.271	0.271	0.000	0.000	0.000	0.000
25	J	291	GLU	-1	-0.806	-0.883	33.781	-8.230	-8.230	0.000	0.000	0.000	0.000
26	J	292	GLU	-1	-0.926	-0.962	32.981	-8.669	-8.669	0.000	0.000	0.000	0.000
27	J	293	LYS	1	0.953	0.981	35.441	8.343	8.343	0.000	0.000	0.000	0.000
28	J	294	VAL	0	-0.012	-0.012	37.945	0.231	0.231	0.000	0.000	0.000	0.000
29	J	295	LYS	1	0.796	0.877	36.932	8.263	8.263	0.000	0.000	0.000	0.000
30	J	296	THR	0	0.016	-0.003	39.679	0.173	0.173	0.000	0.000	0.000	0.000
31	J	297	LEU	0	0.026	0.013	40.815	0.143	0.143	0.000	0.000	0.000	0.000
32	J	298	LYS	1	0.915	0.968	43.251	7.121	7.121	0.000	0.000	0.000	0.000
33	J	299	ALA	0	0.026	0.024	45.699	0.148	0.148	0.000	0.000	0.000	0.000
34	J	300	GLN	0	0.063	0.019	43.847	0.041	0.041	0.000	0.000	0.000	0.000
35	J	301	ASN	0	0.004	-0.010	46.773	0.159	0.159	0.000	0.000	0.000	0.000
36	J	302	SER	0	0.019	0.023	49.699	0.135	0.135	0.000	0.000	0.000	0.000
37	J	303	GLU	-1	-0.926	-0.946	49.681	-5.947	-5.947	0.000	0.000	0.000	0.000
38	J	304	LEU	0	-0.009	0.003	49.250	0.126	0.126	0.000	0.000	0.000	0.000
39	J	305	ALA	0	-0.007	-0.005	53.352	0.114	0.114	0.000	0.000	0.000	0.000
40	J	306	SER	0	-0.034	-0.029	55.552	0.132	0.132	0.000	0.000	0.000	0.000
41	J	307	THR	0	-0.016	-0.020	55.636	0.109	0.109	0.000	0.000	0.000	0.000
42	J	308	ALA	0	-0.015	-0.012	57.144	0.092	0.092	0.000	0.000	0.000	0.000
43	J	309	ASN	0	0.005	0.006	58.985	0.119	0.119	0.000	0.000	0.000	0.000
44	J	310	MET	0	0.054	0.045	61.273	0.076	0.076	0.000	0.000	0.000	0.000
45	J	311	LEU	0	0.020	0.000	59.455	0.078	0.078	0.000	0.000	0.000	0.000
46	J	312	ARG	1	0.854	0.926	59.996	5.071	5.071	0.000	0.000	0.000	0.000
47	J	313	GLU	-1	-0.922	-0.966	64.887	-4.605	-4.605	0.000	0.000	0.000	0.000
48	J	314	GLN	0	-0.008	-0.004	64.797	0.016	0.016	0.000	0.000	0.000	0.000
49	J	315	VAL	0	0.003	-0.008	65.558	0.067	0.067	0.000	0.000	0.000	0.000
50	J	316	ALA	0	-0.045	-0.019	68.473	0.064	0.064	0.000	0.000	0.000	0.000
51	J	317	GLN	0	-0.065	-0.027	70.727	0.090	0.090	0.000	0.000	0.000	0.000
52	J	318	LEU	0	-0.078	-0.019	69.293	0.099	0.099	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:267:ARG)