FMO DATABASE

FMODB ID: 49ZVN

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	OptHSide
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	-222580.537449
FMO2-HF: Nuclear repulsion	200395.591276
FMO2-HF: Total energy	-22184.946172
FMO2-MP2: Total energy	-22249.867737

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.
134.934	140.498	4.255	-2.956	-6.861	-0.012

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 : 0.992 / 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	0.081	0.050	1.896	-2.618	-0.125	2.745	-1.727	-3.510	-0.010
4	F	143	ARG	1	0.941	0.968	2.328	42.745	44.977	1.493	-1.052	-2.672	-0.002
5	F	144	ARG	1	0.976	0.981	3.242	32.167	33.006	0.017	-0.177	-0.679	0.000
6	F	145	GLU	-1	-0.870	-0.930	5.544	-30.093	-30.093	0.000	0.000	0.000	0.000
7	F	146	ARG	1	0.997	0.990	5.992	38.074	38.074	0.000	0.000	0.000	0.000
8	F	147	ASN	0	0.022	0.010	8.113	2.110	2.110	0.000	0.000	0.000	0.000
9	F	148	LYS	1	0.956	0.989	9.763	22.850	22.850	0.000	0.000	0.000	0.000
10	F	149	MET	0	0.041	0.019	11.716	0.896	0.896	0.000	0.000	0.000	0.000
11	F	150	ALA	0	0.011	0.013	12.807	1.377	1.377	0.000	0.000	0.000	0.000
12	F	151	ALA	0	0.039	0.021	13.896	1.210	1.210	0.000	0.000	0.000	0.000
13	F	152	ALA	0	-0.039	-0.021	15.579	1.074	1.074	0.000	0.000	0.000	0.000
14	F	153	LYS	1	0.983	0.989	17.350	16.898	16.898	0.000	0.000	0.000	0.000
15	F	154	SER	0	-0.043	-0.023	18.166	1.053	1.053	0.000	0.000	0.000	0.000
16	F	155	ARG	1	0.936	0.966	16.800	15.194	15.194	0.000	0.000	0.000	0.000
17	F	156	ASN	0	0.043	0.016	21.401	0.901	0.901	0.000	0.000	0.000	0.000
18	F	157	ARG	1	0.989	1.012	22.894	12.894	12.894	0.000	0.000	0.000	0.000
19	F	158	ARG	1	0.935	0.961	21.977	12.402	12.402	0.000	0.000	0.000	0.000
20	F	159	ARG	1	0.857	0.920	25.606	11.062	11.062	0.000	0.000	0.000	0.000
21	F	160	GLU	-1	-0.906	-0.951	27.334	-10.695	-10.695	0.000	0.000	0.000	0.000
22	F	161	LEU	0	-0.009	0.013	28.953	0.257	0.257	0.000	0.000	0.000	0.000
23	F	162	THR	0	0.015	0.005	30.587	0.187	0.187	0.000	0.000	0.000	0.000
24	F	163	ASP	-1	-0.833	-0.917	30.952	-9.516	-9.516	0.000	0.000	0.000	0.000
25	F	164	THR	0	-0.043	-0.025	32.808	0.183	0.183	0.000	0.000	0.000	0.000
26	F	165	LEU	0	-0.032	-0.023	34.370	0.176	0.176	0.000	0.000	0.000	0.000
27	F	166	GLN	0	-0.073	-0.046	36.243	0.077	0.077	0.000	0.000	0.000	0.000
28	F	167	ALA	0	0.003	0.006	37.570	0.173	0.173	0.000	0.000	0.000	0.000
29	F	168	GLU	-1	-0.952	-0.969	39.276	-7.610	-7.610	0.000	0.000	0.000	0.000
30	F	169	THR	0	0.015	-0.010	41.057	0.137	0.137	0.000	0.000	0.000	0.000
31	F	170	ASP	-1	-0.869	-0.932	41.991	-7.154	-7.154	0.000	0.000	0.000	0.000
32	F	171	GLN	0	-0.051	-0.018	43.646	-0.027	-0.027	0.000	0.000	0.000	0.000
33	F	172	LEU	0	-0.027	-0.011	45.005	0.167	0.167	0.000	0.000	0.000	0.000
34	F	173	GLU	-1	-0.837	-0.904	46.543	-6.167	-6.167	0.000	0.000	0.000	0.000
35	F	174	ASP	-1	-0.904	-0.951	48.150	-6.227	-6.227	0.000	0.000	0.000	0.000
36	F	175	GLU	-1	-0.920	-0.953	48.399	-6.376	-6.376	0.000	0.000	0.000	0.000
37	F	176	LYS	1	0.776	0.873	50.226	6.300	6.300	0.000	0.000	0.000	0.000
38	F	177	SER	0	-0.005	-0.007	52.358	0.169	0.169	0.000	0.000	0.000	0.000
39	F	178	ALA	0	0.009	0.016	54.265	0.144	0.144	0.000	0.000	0.000	0.000
40	F	179	LEU	0	0.027	0.024	54.814	0.128	0.128	0.000	0.000	0.000	0.000
41	F	180	GLN	0	-0.006	-0.009	55.750	0.044	0.044	0.000	0.000	0.000	0.000
42	F	181	THR	0	-0.044	-0.034	58.147	0.119	0.119	0.000	0.000	0.000	0.000
43	F	182	GLU	-1	-0.914	-0.939	60.151	-5.113	-5.113	0.000	0.000	0.000	0.000
44	F	183	ILE	0	-0.012	-0.018	60.449	0.117	0.117	0.000	0.000	0.000	0.000
45	F	184	ALA	0	-0.017	-0.014	63.183	0.102	0.102	0.000	0.000	0.000	0.000
46	F	185	ASN	0	-0.078	-0.047	63.866	0.138	0.138	0.000	0.000	0.000	0.000
47	F	186	LEU	0	0.016	0.014	65.076	0.110	0.110	0.000	0.000	0.000	0.000
48	F	187	LEU	0	-0.018	-0.022	66.448	0.094	0.094	0.000	0.000	0.000	0.000
49	F	188	LYS	1	0.957	0.991	69.282	4.556	4.556	0.000	0.000	0.000	0.000
50	F	189	GLU	-1	-0.834	-0.898	70.875	-4.263	-4.263	0.000	0.000	0.000	0.000
51	F	190	LYS	1	0.801	0.899	72.016	4.404	4.404	0.000	0.000	0.000	0.000
52	F	191	GLU	-1	-0.881	-0.927	73.500	-4.191	-4.191	0.000	0.000	0.000	0.000
53	F	192	LYS	1	0.746	0.865	75.599	4.295	4.295	0.000	0.000	0.000	0.000

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