FMO DATABASE

FMODB ID: 2J2JR

Calculation Name: 2WQJ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WQJ

Chain ID: B

ChEMBL ID:

UniProt ID: O15350

Base Structure: X-ray

Registration Date: 2023-06-21

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	26
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-92843.589364
FMO2-HF: Nuclear repulsion	81242.548661
FMO2-HF: Total energy	-11601.040703
FMO2-MP2: Total energy	-11633.666448

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(B:354:THR)

Summations of interaction energy for fragment #1(B:354:THR)

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.
0.022	3.502	0.45	-1.629	-2.3	0.005

Interaction energy analysis for fragmet #1(B:354:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.022

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

Sort

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	B	356	TYR	0	0.006	0.000	2.674	-1.337	2.143	0.450	-1.629	-2.300	0.005
4	B	357	LEU	0	0.026	0.022	5.625	-0.053	-0.053	0.000	0.000	0.000	0.000
5	B	358	GLN	0	-0.021	-0.014	8.944	0.257	0.257	0.000	0.000	0.000	0.000
6	B	359	VAL	0	0.034	0.019	11.983	0.007	0.007	0.000	0.000	0.000	0.000
7	B	360	ARG	1	0.921	0.964	14.508	0.220	0.220	0.000	0.000	0.000	0.000
8	B	361	GLY	0	0.044	0.016	18.124	0.010	0.010	0.000	0.000	0.000	0.000
9	B	362	ARG	1	0.981	0.980	18.374	-0.061	-0.061	0.000	0.000	0.000	0.000
10	B	363	GLU	-1	-0.814	-0.908	18.643	0.069	0.069	0.000	0.000	0.000	0.000
11	B	364	ASN	0	0.006	0.004	17.777	0.034	0.034	0.000	0.000	0.000	0.000
12	B	365	PHE	0	-0.041	-0.013	10.884	0.001	0.001	0.000	0.000	0.000	0.000
13	B	366	GLU	-1	-0.906	-0.968	14.576	0.206	0.206	0.000	0.000	0.000	0.000
14	B	367	ILE	0	-0.037	-0.020	16.769	0.041	0.041	0.000	0.000	0.000	0.000
15	B	368	LEU	0	-0.005	-0.023	12.891	0.020	0.020	0.000	0.000	0.000	0.000
16	B	369	MET	0	-0.044	0.004	11.672	0.056	0.056	0.000	0.000	0.000	0.000
17	B	370	LYS	1	1.010	1.004	13.129	-0.203	-0.203	0.000	0.000	0.000	0.000
18	B	371	LEU	0	-0.027	-0.006	14.954	0.018	0.018	0.000	0.000	0.000	0.000
19	B	372	LYS	1	0.922	0.966	6.260	-2.060	-2.060	0.000	0.000	0.000	0.000
20	B	373	GLU	-1	-0.889	-0.954	11.816	0.716	0.716	0.000	0.000	0.000	0.000
21	B	374	SER	0	-0.064	-0.042	13.655	-0.018	-0.018	0.000	0.000	0.000	0.000
22	B	375	LEU	0	-0.047	-0.027	11.817	-0.037	-0.037	0.000	0.000	0.000	0.000
23	B	376	GLU	-1	-0.867	-0.934	8.651	1.728	1.728	0.000	0.000	0.000	0.000
24	B	377	LEU	0	-0.090	-0.039	12.755	-0.021	-0.021	0.000	0.000	0.000	0.000
25	B	378	MET	0	-0.106	-0.045	16.370	-0.057	-0.057	0.000	0.000	0.000	0.000
26	B	379	GLU	-1	-0.996	-0.979	11.460	0.486	0.486	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:354:THR)