FMO DATABASE

FMODB ID: J3Y99

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	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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-287538.820646
FMO2-HF: Nuclear repulsion	261385.102575
FMO2-HF: Total energy	-26153.718071
FMO2-MP2: Total energy	-26230.986225

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.
-10.458	-4.71	3.892	-3.935	-5.702	0.023

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 : 0.037 / q_NPA : 0.006

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	-0.824	-0.902	2.782	-4.579	-1.715	0.600	-1.373	-2.090	0.009
4	A	274	TYR	0	0.037	0.003	2.283	-7.284	-5.061	3.288	-2.391	-3.119	0.014
5	A	275	LYS	1	0.935	0.965	3.668	-0.975	-0.391	0.005	-0.169	-0.420	0.000
6	A	276	ILE	0	0.068	0.039	5.942	-0.102	-0.102	0.000	0.000	0.000	0.000
7	A	277	ARG	1	0.857	0.941	4.655	1.411	1.488	-0.001	-0.002	-0.073	0.000
8	A	278	ARG	1	0.851	0.913	7.235	0.544	0.544	0.000	0.000	0.000	0.000
9	A	279	GLU	-1	-0.928	-0.945	9.611	0.226	0.226	0.000	0.000	0.000	0.000
10	A	280	ARG	1	0.968	0.971	11.611	-0.089	-0.089	0.000	0.000	0.000	0.000
11	A	281	ASN	0	0.015	0.006	12.417	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	282	ASN	0	0.063	0.022	12.668	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	283	ILE	0	-0.023	0.004	15.536	0.013	0.013	0.000	0.000	0.000	0.000
14	A	284	ALA	0	-0.004	-0.008	17.143	0.006	0.006	0.000	0.000	0.000	0.000
15	A	285	VAL	0	-0.007	-0.003	16.756	0.007	0.007	0.000	0.000	0.000	0.000
16	A	286	ARG	1	0.982	0.992	19.420	0.052	0.052	0.000	0.000	0.000	0.000
17	A	287	LYS	1	0.995	1.003	21.424	0.026	0.026	0.000	0.000	0.000	0.000
18	A	288	SER	0	-0.048	-0.025	22.548	0.010	0.010	0.000	0.000	0.000	0.000
19	A	289	ARG	1	0.983	0.975	20.439	0.174	0.174	0.000	0.000	0.000	0.000
20	A	290	ASP	-1	-0.863	-0.923	25.537	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	291	LYS	1	0.897	0.950	26.871	0.041	0.041	0.000	0.000	0.000	0.000
22	A	292	ALA	0	-0.009	-0.016	28.369	0.003	0.003	0.000	0.000	0.000	0.000
23	A	293	LYS	1	0.966	0.979	27.327	0.076	0.076	0.000	0.000	0.000	0.000
24	A	294	MET	0	0.035	0.021	31.533	0.002	0.002	0.000	0.000	0.000	0.000
25	A	295	ARG	1	0.961	0.993	29.037	0.063	0.063	0.000	0.000	0.000	0.000
26	A	296	ASN	0	-0.004	-0.003	32.725	0.002	0.002	0.000	0.000	0.000	0.000
27	A	297	LEU	0	0.017	0.008	34.677	0.002	0.002	0.000	0.000	0.000	0.000
28	A	298	GLU	-1	-0.890	-0.935	37.416	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	299	THR	0	-0.067	-0.049	38.668	0.002	0.002	0.000	0.000	0.000	0.000
30	A	300	GLN	0	-0.018	-0.017	38.636	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	301	HIS	0	0.052	0.022	40.904	0.000	0.000	0.000	0.000	0.000	0.000
32	A	302	LYS	1	0.982	1.002	40.626	0.033	0.033	0.000	0.000	0.000	0.000
33	A	303	VAL	0	0.008	0.022	45.185	0.001	0.001	0.000	0.000	0.000	0.000
34	A	304	LEU	0	-0.012	0.002	45.412	0.001	0.001	0.000	0.000	0.000	0.000
35	A	305	GLU	-1	-0.932	-0.961	46.810	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	306	LEU	0	-0.025	-0.032	48.670	0.001	0.001	0.000	0.000	0.000	0.000
37	A	307	THR	0	-0.050	-0.028	50.728	0.000	0.000	0.000	0.000	0.000	0.000
38	A	308	ALA	0	-0.007	0.001	52.560	0.001	0.001	0.000	0.000	0.000	0.000
39	A	309	GLU	-1	-0.763	-0.850	53.802	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	310	ASN	0	-0.015	-0.022	54.738	0.001	0.001	0.000	0.000	0.000	0.000
41	A	311	GLU	-1	-0.851	-0.906	57.124	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	312	ARG	1	0.784	0.859	57.877	0.012	0.012	0.000	0.000	0.000	0.000
43	A	313	LEU	0	-0.035	-0.033	58.391	0.001	0.001	0.000	0.000	0.000	0.000
44	A	314	GLN	0	-0.005	0.007	61.279	0.000	0.000	0.000	0.000	0.000	0.000
45	A	315	LYS	1	0.907	0.944	63.108	0.014	0.014	0.000	0.000	0.000	0.000
46	A	316	LYS	1	0.928	0.975	64.007	0.010	0.010	0.000	0.000	0.000	0.000
47	A	317	VAL	0	0.025	0.014	65.063	0.001	0.001	0.000	0.000	0.000	0.000
48	A	318	GLU	-1	-0.869	-0.940	67.004	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	319	GLN	0	-0.051	-0.034	68.866	0.000	0.000	0.000	0.000	0.000	0.000
50	A	320	LEU	0	0.000	-0.012	68.235	0.000	0.000	0.000	0.000	0.000	0.000
51	A	321	SER	0	-0.021	-0.011	71.215	0.000	0.000	0.000	0.000	0.000	0.000
52	A	322	ARG	1	0.901	0.944	70.290	0.010	0.010	0.000	0.000	0.000	0.000
53	A	323	GLU	-1	-0.867	-0.909	73.294	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	324	LEU	0	-0.010	-0.007	74.329	0.000	0.000	0.000	0.000	0.000	0.000
55	A	325	SER	0	-0.038	-0.016	77.686	0.000	0.000	0.000	0.000	0.000	0.000
56	A	326	THR	0	-0.010	-0.009	79.109	0.000	0.000	0.000	0.000	0.000	0.000
57	A	327	LEU	0	0.034	0.005	79.382	0.000	0.000	0.000	0.000	0.000	0.000
58	A	328	ARG	1	0.970	0.987	77.866	0.009	0.009	0.000	0.000	0.000	0.000
59	A	329	ASN	0	-0.030	-0.019	82.959	0.000	0.000	0.000	0.000	0.000	0.000
60	A	330	LEU	0	0.007	-0.002	84.856	0.000	0.000	0.000	0.000	0.000	0.000
61	A	331	PHE	0	-0.023	-0.003	84.698	0.000	0.000	0.000	0.000	0.000	0.000
62	A	332	LYS	1	0.849	0.965	87.087	0.007	0.007	0.000	0.000	0.000	0.000

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