FMO DATABASE

FMODB ID: 22QQR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-162034.813505
FMO2-HF: Nuclear repulsion	145279.250489
FMO2-HF: Total energy	-16755.563016
FMO2-MP2: Total energy	-16804.802082

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.
-0.151	0.566	-0.004	-0.372	-0.341	0.001

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 : 0.002 / q_NPA : -0.012

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	0.032	0.020	3.848	-0.500	0.217	-0.004	-0.372	-0.341	0.001
4	A	535	MET	0	-0.005	0.000	6.844	0.467	0.467	0.000	0.000	0.000	0.000
5	A	536	ALA	0	0.043	0.015	10.355	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	537	ASP	-1	-0.840	-0.943	12.831	-0.378	-0.378	0.000	0.000	0.000	0.000
7	A	538	LEU	0	0.018	0.017	15.982	0.027	0.027	0.000	0.000	0.000	0.000
8	A	539	SER	0	-0.004	-0.008	14.601	0.032	0.032	0.000	0.000	0.000	0.000
9	A	540	ILE	0	0.003	0.010	12.736	0.033	0.033	0.000	0.000	0.000	0.000
10	A	541	ILE	0	-0.043	-0.036	16.587	0.041	0.041	0.000	0.000	0.000	0.000
11	A	542	LEU	0	-0.049	-0.022	19.869	0.030	0.030	0.000	0.000	0.000	0.000
12	A	543	SER	0	0.026	0.026	17.822	0.022	0.022	0.000	0.000	0.000	0.000
13	A	544	LYS	1	0.942	0.978	19.908	0.303	0.303	0.000	0.000	0.000	0.000
14	A	545	SER	0	-0.002	-0.015	20.946	0.002	0.002	0.000	0.000	0.000	0.000
15	A	546	GLN	0	0.105	0.054	22.406	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	547	LEU	0	-0.012	0.017	16.685	0.005	0.005	0.000	0.000	0.000	0.000
17	A	548	GLN	0	-0.030	-0.013	21.136	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	549	ASP	-1	-0.879	-0.949	23.801	-0.181	-0.181	0.000	0.000	0.000	0.000
19	A	550	THR	0	-0.052	-0.030	21.778	0.016	0.016	0.000	0.000	0.000	0.000
20	A	551	LEU	0	0.009	-0.001	20.098	0.012	0.012	0.000	0.000	0.000	0.000
21	A	552	ILE	0	-0.009	-0.016	24.224	0.017	0.017	0.000	0.000	0.000	0.000
22	A	553	HIS	0	-0.029	0.003	27.419	0.014	0.014	0.000	0.000	0.000	0.000
23	A	554	LEU	0	0.003	-0.017	23.848	0.011	0.011	0.000	0.000	0.000	0.000
24	A	555	ILE	0	-0.019	-0.004	25.736	0.009	0.009	0.000	0.000	0.000	0.000
25	A	556	LYS	1	0.889	0.943	29.093	0.141	0.141	0.000	0.000	0.000	0.000
26	A	557	ASN	0	-0.059	-0.031	31.348	0.017	0.017	0.000	0.000	0.000	0.000
27	A	558	ASP	-1	-0.844	-0.914	29.031	-0.124	-0.124	0.000	0.000	0.000	0.000
28	A	559	SER	0	-0.007	-0.011	30.618	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	560	SER	0	0.041	0.019	29.270	0.000	0.000	0.000	0.000	0.000	0.000
30	A	561	PHE	0	0.019	0.011	22.898	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	562	LEU	0	-0.001	-0.019	26.977	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	563	SER	0	-0.018	0.005	29.182	0.002	0.002	0.000	0.000	0.000	0.000
33	A	564	THR	0	0.012	0.025	24.286	0.003	0.003	0.000	0.000	0.000	0.000
34	A	565	LEU	0	-0.055	-0.019	23.276	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	566	HIS	0	-0.006	-0.014	25.895	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	567	GLU	-1	-0.920	-0.952	28.074	-0.102	-0.102	0.000	0.000	0.000	0.000
37	A	568	VAL	0	0.004	0.001	22.011	0.003	0.003	0.000	0.000	0.000	0.000
38	A	569	TYR	0	-0.018	-0.013	24.656	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	570	LEU	0	-0.007	-0.020	26.027	0.005	0.005	0.000	0.000	0.000	0.000
40	A	571	GLN	0	-0.037	-0.019	27.649	0.007	0.007	0.000	0.000	0.000	0.000
41	A	572	VAL	0	-0.071	-0.024	21.216	0.005	0.005	0.000	0.000	0.000	0.000
42	A	573	LEU	0	-0.033	-0.024	20.247	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	574	THR	0	-0.073	-0.006	23.687	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:532:GLY)