FMO DATABASE

FMODB ID: K95L3

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	OptH
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	-222814.438203
FMO2-HF: Nuclear repulsion	200630.194706
FMO2-HF: Total energy	-22184.243497
FMO2-MP2: Total energy	-22249.226697

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.
138.111	142.452	7.717	-3.699	-8.358	-0.016

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 : 0.991 / q_NPA : 0.992

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	F	142	ILE	0	0.099	0.051	1.818	-2.357	-1.466	5.384	-2.136	-4.138	-0.010
4	F	143	ARG	1	0.941	0.970	2.199	44.157	46.830	2.322	-1.413	-3.582	-0.006
5	F	144	ARG	1	0.987	0.981	3.485	33.838	34.615	0.011	-0.150	-0.638	0.000
6	F	145	GLU	-1	-0.885	-0.927	5.503	-30.272	-30.272	0.000	0.000	0.000	0.000
7	F	146	ARG	1	0.989	0.986	6.403	37.588	37.588	0.000	0.000	0.000	0.000
8	F	147	ASN	0	0.042	0.017	8.083	2.189	2.189	0.000	0.000	0.000	0.000
9	F	148	LYS	1	0.955	0.986	9.741	23.079	23.079	0.000	0.000	0.000	0.000
10	F	149	MET	0	0.032	0.018	11.676	1.020	1.020	0.000	0.000	0.000	0.000
11	F	150	ALA	0	0.022	0.018	12.762	1.439	1.439	0.000	0.000	0.000	0.000
12	F	151	ALA	0	0.041	0.022	13.861	1.264	1.264	0.000	0.000	0.000	0.000
13	F	152	ALA	0	-0.044	-0.029	15.549	1.108	1.108	0.000	0.000	0.000	0.000
14	F	153	LYS	1	0.990	0.996	17.328	16.741	16.741	0.000	0.000	0.000	0.000
15	F	154	SER	0	-0.040	-0.027	18.147	1.107	1.107	0.000	0.000	0.000	0.000
16	F	155	ARG	1	0.930	0.971	16.732	15.453	15.453	0.000	0.000	0.000	0.000
17	F	156	ASN	0	0.008	-0.006	21.408	0.525	0.525	0.000	0.000	0.000	0.000
18	F	157	ARG	1	0.996	1.011	22.869	12.888	12.888	0.000	0.000	0.000	0.000
19	F	158	ARG	1	0.943	0.968	21.813	12.570	12.570	0.000	0.000	0.000	0.000
20	F	159	ARG	1	0.941	0.977	25.183	11.279	11.279	0.000	0.000	0.000	0.000
21	F	160	GLU	-1	-0.917	-0.957	27.307	-10.599	-10.599	0.000	0.000	0.000	0.000
22	F	161	LEU	0	-0.002	0.007	28.928	0.242	0.242	0.000	0.000	0.000	0.000
23	F	162	THR	0	0.028	-0.004	30.115	0.194	0.194	0.000	0.000	0.000	0.000
24	F	163	ASP	-1	-0.912	-0.956	31.617	-9.403	-9.403	0.000	0.000	0.000	0.000
25	F	164	THR	0	-0.034	-0.008	32.798	0.198	0.198	0.000	0.000	0.000	0.000
26	F	165	LEU	0	-0.037	-0.027	34.635	0.184	0.184	0.000	0.000	0.000	0.000
27	F	166	GLN	0	-0.037	-0.016	36.212	0.094	0.094	0.000	0.000	0.000	0.000
28	F	167	ALA	0	0.000	0.006	37.535	0.176	0.176	0.000	0.000	0.000	0.000
29	F	168	GLU	-1	-0.967	-0.977	39.246	-7.615	-7.615	0.000	0.000	0.000	0.000
30	F	169	THR	0	0.028	-0.008	40.527	0.124	0.124	0.000	0.000	0.000	0.000
31	F	170	ASP	-1	-0.891	-0.959	42.069	-7.128	-7.128	0.000	0.000	0.000	0.000
32	F	171	GLN	0	-0.021	0.013	43.467	0.089	0.089	0.000	0.000	0.000	0.000
33	F	172	LEU	0	-0.021	-0.005	45.051	0.168	0.168	0.000	0.000	0.000	0.000
34	F	173	GLU	-1	-0.990	-0.996	45.853	-6.386	-6.386	0.000	0.000	0.000	0.000
35	F	174	ASP	-1	-0.931	-0.959	47.950	-6.371	-6.371	0.000	0.000	0.000	0.000
36	F	175	GLU	-1	-0.954	-0.984	48.163	-6.392	-6.392	0.000	0.000	0.000	0.000
37	F	176	LYS	1	0.926	0.967	51.168	6.110	6.110	0.000	0.000	0.000	0.000
38	F	177	SER	0	0.023	-0.005	52.717	0.190	0.190	0.000	0.000	0.000	0.000
39	F	178	ALA	0	0.018	0.015	54.231	0.142	0.142	0.000	0.000	0.000	0.000
40	F	179	LEU	0	0.026	0.027	55.171	0.126	0.126	0.000	0.000	0.000	0.000
41	F	180	GLN	0	-0.038	-0.022	55.926	0.051	0.051	0.000	0.000	0.000	0.000
42	F	181	THR	0	-0.054	-0.028	58.305	0.126	0.126	0.000	0.000	0.000	0.000
43	F	182	GLU	-1	-0.907	-0.949	60.119	-5.145	-5.145	0.000	0.000	0.000	0.000
44	F	183	ILE	0	-0.016	-0.017	60.918	0.119	0.119	0.000	0.000	0.000	0.000
45	F	184	ALA	0	-0.025	-0.019	63.150	0.102	0.102	0.000	0.000	0.000	0.000
46	F	185	ASN	0	-0.060	-0.030	64.358	0.114	0.114	0.000	0.000	0.000	0.000
47	F	186	LEU	0	0.028	0.020	65.043	0.107	0.107	0.000	0.000	0.000	0.000
48	F	187	LEU	0	-0.038	-0.034	66.744	0.094	0.094	0.000	0.000	0.000	0.000
49	F	188	LYS	1	0.954	0.993	69.255	4.582	4.582	0.000	0.000	0.000	0.000
50	F	189	GLU	-1	-0.912	-0.963	70.845	-4.377	-4.377	0.000	0.000	0.000	0.000
51	F	190	LYS	1	0.852	0.910	71.515	4.497	4.497	0.000	0.000	0.000	0.000
52	F	191	GLU	-1	-0.938	-0.946	73.609	-4.180	-4.180	0.000	0.000	0.000	0.000
53	F	192	LYS	1	0.849	0.944	75.564	4.262	4.262	0.000	0.000	0.000	0.000

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