FMO DATABASE

FMODB ID: LJG39

Calculation Name: 2E43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E43

Chain ID: A

ChEMBL ID:

UniProt ID: P17676

Base Structure: X-ray

Registration Date: 2023-03-13

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-287424.456309
FMO2-HF: Nuclear repulsion	261270.175459
FMO2-HF: Total energy	-26154.28085
FMO2-MP2: Total energy	-26231.457622

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:271:SER)

Summations of interaction energy for fragment #1(A:271:SER)

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.
-18.307	-11.886	7.781	-6.422	-7.781	0.027

Interaction energy analysis for fragmet #1(A:271:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.046

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	273	GLU	-1	-0.768	-0.859	2.526	-9.890	-5.388	1.745	-2.792	-3.456	-0.001
4	A	274	TYR	0	0.034	0.010	2.066	-9.990	-8.861	6.025	-3.315	-3.839	0.027
5	A	275	LYS	1	0.902	0.944	3.895	-0.535	0.145	0.012	-0.306	-0.386	0.001
6	A	276	ILE	0	-0.002	-0.002	6.111	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	277	ARG	1	0.825	0.886	3.972	1.330	1.440	-0.001	-0.009	-0.100	0.000
8	A	278	ARG	1	0.876	0.912	7.395	0.386	0.386	0.000	0.000	0.000	0.000
9	A	279	GLU	-1	-0.893	-0.914	9.594	-0.227	-0.227	0.000	0.000	0.000	0.000
10	A	280	ARG	1	0.976	0.969	11.460	0.077	0.077	0.000	0.000	0.000	0.000
11	A	281	ASN	0	0.035	0.027	12.193	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	282	ASN	0	0.041	0.023	13.346	0.019	0.019	0.000	0.000	0.000	0.000
13	A	283	ILE	0	-0.016	0.001	15.427	0.024	0.024	0.000	0.000	0.000	0.000
14	A	284	ALA	0	-0.013	-0.004	16.837	0.015	0.015	0.000	0.000	0.000	0.000
15	A	285	VAL	0	0.018	0.003	17.067	0.014	0.014	0.000	0.000	0.000	0.000
16	A	286	ARG	1	0.927	0.961	19.471	0.138	0.138	0.000	0.000	0.000	0.000
17	A	287	LYS	1	0.967	0.987	21.319	0.068	0.068	0.000	0.000	0.000	0.000
18	A	288	SER	0	-0.029	-0.010	22.419	0.012	0.012	0.000	0.000	0.000	0.000
19	A	289	ARG	1	0.989	0.984	20.587	0.145	0.145	0.000	0.000	0.000	0.000
20	A	290	ASP	-1	-0.799	-0.889	25.403	-0.097	-0.097	0.000	0.000	0.000	0.000
21	A	291	LYS	1	0.946	0.975	27.105	0.060	0.060	0.000	0.000	0.000	0.000
22	A	292	ALA	0	-0.036	-0.023	28.256	0.005	0.005	0.000	0.000	0.000	0.000
23	A	293	LYS	1	0.914	0.950	26.600	0.099	0.099	0.000	0.000	0.000	0.000
24	A	294	MET	0	0.029	0.015	31.594	0.003	0.003	0.000	0.000	0.000	0.000
25	A	295	ARG	1	0.961	0.984	28.621	0.059	0.059	0.000	0.000	0.000	0.000
26	A	296	ASN	0	0.018	0.023	33.278	0.004	0.004	0.000	0.000	0.000	0.000
27	A	297	LEU	0	0.027	0.014	34.860	0.002	0.002	0.000	0.000	0.000	0.000
28	A	298	GLU	-1	-0.839	-0.917	37.401	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	299	THR	0	-0.059	-0.031	38.408	0.003	0.003	0.000	0.000	0.000	0.000
30	A	300	GLN	0	-0.014	-0.027	38.391	0.000	0.000	0.000	0.000	0.000	0.000
31	A	301	HIS	0	0.025	0.010	39.804	0.002	0.002	0.000	0.000	0.000	0.000
32	A	302	LYS	1	0.915	0.955	41.139	0.034	0.034	0.000	0.000	0.000	0.000
33	A	303	VAL	0	0.007	0.016	44.959	0.002	0.002	0.000	0.000	0.000	0.000
34	A	304	LEU	0	-0.015	0.009	45.427	0.001	0.001	0.000	0.000	0.000	0.000
35	A	305	GLU	-1	-0.938	-0.966	47.496	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	306	LEU	0	0.022	-0.002	48.575	0.001	0.001	0.000	0.000	0.000	0.000
37	A	307	THR	0	-0.040	-0.019	50.795	0.001	0.001	0.000	0.000	0.000	0.000
38	A	308	ALA	0	-0.008	-0.001	52.704	0.001	0.001	0.000	0.000	0.000	0.000
39	A	309	GLU	-1	-0.785	-0.856	53.871	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	310	ASN	0	-0.042	-0.040	54.160	0.002	0.002	0.000	0.000	0.000	0.000
41	A	311	GLU	-1	-0.795	-0.882	57.299	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	312	ARG	1	0.792	0.860	57.635	0.020	0.020	0.000	0.000	0.000	0.000
43	A	313	LEU	0	-0.035	-0.019	57.665	0.001	0.001	0.000	0.000	0.000	0.000
44	A	314	GLN	0	-0.012	-0.009	61.256	0.001	0.001	0.000	0.000	0.000	0.000
45	A	315	LYS	1	0.810	0.885	63.157	0.019	0.019	0.000	0.000	0.000	0.000
46	A	316	LYS	1	0.950	0.981	64.349	0.015	0.015	0.000	0.000	0.000	0.000
47	A	317	VAL	0	0.022	0.009	64.790	0.001	0.001	0.000	0.000	0.000	0.000
48	A	318	GLU	-1	-0.784	-0.866	66.517	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	319	GLN	0	-0.032	-0.015	68.892	0.000	0.000	0.000	0.000	0.000	0.000
50	A	320	LEU	0	0.028	0.009	68.224	0.000	0.000	0.000	0.000	0.000	0.000
51	A	321	SER	0	-0.030	-0.022	70.951	0.001	0.001	0.000	0.000	0.000	0.000
52	A	322	ARG	1	0.837	0.906	69.206	0.015	0.015	0.000	0.000	0.000	0.000
53	A	323	GLU	-1	-0.848	-0.900	73.148	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	324	LEU	0	-0.001	-0.007	74.038	0.000	0.000	0.000	0.000	0.000	0.000
55	A	325	SER	0	-0.024	-0.008	77.393	0.001	0.001	0.000	0.000	0.000	0.000
56	A	326	THR	0	-0.010	-0.012	78.885	0.000	0.000	0.000	0.000	0.000	0.000
57	A	327	LEU	0	0.004	-0.007	78.552	0.000	0.000	0.000	0.000	0.000	0.000
58	A	328	ARG	1	0.951	0.974	77.143	0.010	0.010	0.000	0.000	0.000	0.000
59	A	329	ASN	0	-0.005	0.007	82.790	0.000	0.000	0.000	0.000	0.000	0.000
60	A	330	LEU	0	0.002	0.011	84.561	0.000	0.000	0.000	0.000	0.000	0.000
61	A	331	PHE	0	0.000	0.012	84.124	0.000	0.000	0.000	0.000	0.000	0.000
62	A	332	LYS	1	0.806	0.899	87.418	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:271:SER)