FMO DATABASE

FMODB ID: 6622Z

Calculation Name: 2WX3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WX3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NPI6

Base Structure: X-ray

Registration Date: 2023-06-20

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	43
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-162323.588105
FMO2-HF: Nuclear repulsion	145567.797759
FMO2-HF: Total energy	-16755.790346
FMO2-MP2: Total energy	-16805.008035

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:532:GLY)

Summations of interaction energy for fragment #1(A:532:GLY)

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.
0.574	2.021	-0.006	-0.841	-0.6	0.004

Interaction energy analysis for fragmet #1(A:532:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.020

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	534	HIS	0	0.029	0.019	3.848	0.013	1.460	-0.006	-0.841	-0.600	0.004
4	A	535	MET	0	-0.011	-0.003	6.844	0.418	0.418	0.000	0.000	0.000	0.000
5	A	536	ALA	0	0.049	0.017	10.364	-0.097	-0.097	0.000	0.000	0.000	0.000
6	A	537	ASP	-1	-0.848	-0.945	12.831	-0.569	-0.569	0.000	0.000	0.000	0.000
7	A	538	LEU	0	0.025	0.021	15.982	0.068	0.068	0.000	0.000	0.000	0.000
8	A	539	SER	0	0.015	-0.001	14.601	0.036	0.036	0.000	0.000	0.000	0.000
9	A	540	ILE	0	-0.002	0.020	12.589	0.073	0.073	0.000	0.000	0.000	0.000
10	A	541	ILE	0	-0.034	-0.029	16.597	0.069	0.069	0.000	0.000	0.000	0.000
11	A	542	LEU	0	-0.041	-0.015	19.873	0.044	0.044	0.000	0.000	0.000	0.000
12	A	543	SER	0	-0.018	-0.017	17.807	0.042	0.042	0.000	0.000	0.000	0.000
13	A	544	LYS	1	0.943	0.982	19.917	0.331	0.331	0.000	0.000	0.000	0.000
14	A	545	SER	0	-0.001	-0.011	20.956	0.014	0.014	0.000	0.000	0.000	0.000
15	A	546	GLN	0	0.093	0.043	22.346	0.011	0.011	0.000	0.000	0.000	0.000
16	A	547	LEU	0	-0.005	0.018	16.652	0.017	0.017	0.000	0.000	0.000	0.000
17	A	548	GLN	0	-0.019	-0.010	21.145	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	549	ASP	-1	-0.870	-0.946	23.811	-0.154	-0.154	0.000	0.000	0.000	0.000
19	A	550	THR	0	-0.049	-0.024	21.895	0.022	0.022	0.000	0.000	0.000	0.000
20	A	551	LEU	0	0.002	-0.004	20.000	0.018	0.018	0.000	0.000	0.000	0.000
21	A	552	ILE	0	-0.006	-0.016	24.233	0.018	0.018	0.000	0.000	0.000	0.000
22	A	553	HIS	0	-0.012	0.016	27.424	0.010	0.010	0.000	0.000	0.000	0.000
23	A	554	LEU	0	-0.009	-0.020	23.694	0.011	0.011	0.000	0.000	0.000	0.000
24	A	555	ILE	0	-0.018	-0.006	25.590	0.010	0.010	0.000	0.000	0.000	0.000
25	A	556	LYS	1	0.890	0.950	29.101	0.111	0.111	0.000	0.000	0.000	0.000
26	A	557	ASN	0	-0.052	-0.036	31.347	0.010	0.010	0.000	0.000	0.000	0.000
27	A	558	ASP	-1	-0.832	-0.910	28.850	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	559	SER	0	0.007	-0.005	30.624	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	560	SER	0	0.060	0.037	29.688	0.004	0.004	0.000	0.000	0.000	0.000
30	A	561	PHE	0	-0.010	0.009	22.721	0.003	0.003	0.000	0.000	0.000	0.000
31	A	562	LEU	0	-0.014	-0.020	26.983	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	563	SER	0	-0.021	-0.019	29.188	0.002	0.002	0.000	0.000	0.000	0.000
33	A	564	THR	0	0.001	0.008	24.414	0.009	0.009	0.000	0.000	0.000	0.000
34	A	565	LEU	0	-0.059	-0.017	23.134	0.003	0.003	0.000	0.000	0.000	0.000
35	A	566	HIS	0	-0.003	-0.009	25.901	0.002	0.002	0.000	0.000	0.000	0.000
36	A	567	GLU	-1	-0.924	-0.954	28.273	0.029	0.029	0.000	0.000	0.000	0.000
37	A	568	VAL	0	0.012	0.002	21.920	0.009	0.009	0.000	0.000	0.000	0.000
38	A	569	TYR	0	-0.017	-0.013	24.397	0.006	0.006	0.000	0.000	0.000	0.000
39	A	570	LEU	0	-0.004	-0.015	25.687	0.004	0.004	0.000	0.000	0.000	0.000
40	A	571	GLN	0	-0.048	-0.024	27.326	0.001	0.001	0.000	0.000	0.000	0.000
41	A	572	VAL	0	-0.068	-0.029	21.294	0.012	0.012	0.000	0.000	0.000	0.000
42	A	573	LEU	0	-0.027	-0.018	20.218	0.001	0.001	0.000	0.000	0.000	0.000
43	A	574	THR	0	-0.076	-0.007	23.379	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:532:GLY)