FMO DATABASE

FMODB ID: ZY88N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-162745.71967
FMO2-HF: Nuclear repulsion	145989.816998
FMO2-HF: Total energy	-16755.902672
FMO2-MP2: Total energy	-16805.116086

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.
0.958	2.404	-0.002	-0.814	-0.63	0.003

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 : 0.046 / q_NPA : 0.024

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	A	534	HIS	0	0.022	0.007	3.573	0.369	1.815	-0.002	-0.814	-0.630	0.003
4	A	535	MET	0	-0.015	-0.006	6.781	0.386	0.386	0.000	0.000	0.000	0.000
5	A	536	ALA	0	0.044	0.021	10.378	-0.072	-0.072	0.000	0.000	0.000	0.000
6	A	537	ASP	-1	-0.827	-0.924	13.068	-0.592	-0.592	0.000	0.000	0.000	0.000
7	A	538	LEU	0	0.009	0.007	16.014	0.066	0.066	0.000	0.000	0.000	0.000
8	A	539	SER	0	0.004	-0.005	14.506	0.033	0.033	0.000	0.000	0.000	0.000
9	A	540	ILE	0	0.001	0.019	12.416	0.073	0.073	0.000	0.000	0.000	0.000
10	A	541	ILE	0	-0.022	-0.019	16.493	0.071	0.071	0.000	0.000	0.000	0.000
11	A	542	LEU	0	-0.026	-0.013	19.998	0.045	0.045	0.000	0.000	0.000	0.000
12	A	543	SER	0	-0.006	-0.008	17.763	0.046	0.046	0.000	0.000	0.000	0.000
13	A	544	LYS	1	0.908	0.965	19.869	0.302	0.302	0.000	0.000	0.000	0.000
14	A	545	SER	0	0.016	-0.004	21.056	0.013	0.013	0.000	0.000	0.000	0.000
15	A	546	GLN	0	0.065	0.040	22.140	0.019	0.019	0.000	0.000	0.000	0.000
16	A	547	LEU	0	0.009	0.016	16.459	0.020	0.020	0.000	0.000	0.000	0.000
17	A	548	GLN	0	-0.042	-0.029	20.951	0.003	0.003	0.000	0.000	0.000	0.000
18	A	549	ASP	-1	-0.846	-0.930	23.434	-0.146	-0.146	0.000	0.000	0.000	0.000
19	A	550	THR	0	-0.042	-0.029	22.366	0.023	0.023	0.000	0.000	0.000	0.000
20	A	551	LEU	0	0.000	0.000	19.955	0.018	0.018	0.000	0.000	0.000	0.000
21	A	552	ILE	0	-0.016	-0.016	24.274	0.018	0.018	0.000	0.000	0.000	0.000
22	A	553	HIS	0	0.004	0.015	27.606	0.009	0.009	0.000	0.000	0.000	0.000
23	A	554	LEU	0	-0.003	0.000	23.804	0.010	0.010	0.000	0.000	0.000	0.000
24	A	555	ILE	0	-0.023	-0.021	25.462	0.009	0.009	0.000	0.000	0.000	0.000
25	A	556	LYS	1	0.881	0.952	29.176	0.097	0.097	0.000	0.000	0.000	0.000
26	A	557	ASN	0	-0.051	-0.037	31.450	0.008	0.008	0.000	0.000	0.000	0.000
27	A	558	ASP	-1	-0.824	-0.904	28.461	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	559	SER	0	0.035	0.008	30.300	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	560	SER	0	0.049	0.044	29.599	0.006	0.006	0.000	0.000	0.000	0.000
30	A	561	PHE	0	-0.012	0.005	22.398	0.005	0.005	0.000	0.000	0.000	0.000
31	A	562	LEU	0	-0.018	-0.013	26.903	0.001	0.001	0.000	0.000	0.000	0.000
32	A	563	SER	0	-0.031	-0.032	28.917	0.002	0.002	0.000	0.000	0.000	0.000
33	A	564	THR	0	-0.011	-0.015	24.421	0.009	0.009	0.000	0.000	0.000	0.000
34	A	565	LEU	0	-0.041	-0.012	22.677	0.007	0.007	0.000	0.000	0.000	0.000
35	A	566	HIS	0	-0.008	-0.006	25.526	0.005	0.005	0.000	0.000	0.000	0.000
36	A	567	GLU	-1	-0.939	-0.961	28.127	0.060	0.060	0.000	0.000	0.000	0.000
37	A	568	VAL	0	0.008	-0.010	21.477	0.010	0.010	0.000	0.000	0.000	0.000
38	A	569	TYR	0	-0.006	-0.005	24.098	0.008	0.008	0.000	0.000	0.000	0.000
39	A	570	LEU	0	-0.004	-0.015	25.263	0.006	0.006	0.000	0.000	0.000	0.000
40	A	571	GLN	0	-0.016	-0.006	26.904	0.001	0.001	0.000	0.000	0.000	0.000
41	A	572	VAL	0	-0.066	-0.023	21.215	0.017	0.017	0.000	0.000	0.000	0.000
42	A	573	LEU	0	-0.049	-0.018	20.091	0.007	0.007	0.000	0.000	0.000	0.000
43	A	574	THR	0	-0.094	-0.026	23.185	-0.002	-0.002	0.000	0.000	0.000	0.000

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