FMO DATABASE

FMODB ID: Z6Y6N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-93027.837161
FMO2-HF: Nuclear repulsion	81426.489108
FMO2-HF: Total energy	-11601.348053
FMO2-MP2: Total energy	-11633.989945

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.
1.873	4.077	0.127	-0.855	-1.476	-0.001

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 : -0.012 / q_NPA : -0.017

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	B	356	TYR	0	0.003	-0.003	3.486	-1.133	1.071	0.127	-0.855	-1.476	-0.001
4	B	357	LEU	0	0.032	0.019	5.984	0.200	0.200	0.000	0.000	0.000	0.000
5	B	358	GLN	0	0.020	0.016	9.729	0.028	0.028	0.000	0.000	0.000	0.000
6	B	359	VAL	0	0.042	0.025	12.765	0.077	0.077	0.000	0.000	0.000	0.000
7	B	360	ARG	1	0.862	0.925	15.410	0.125	0.125	0.000	0.000	0.000	0.000
8	B	361	GLY	0	0.069	0.043	19.017	0.030	0.030	0.000	0.000	0.000	0.000
9	B	362	ARG	1	0.894	0.938	18.564	0.061	0.061	0.000	0.000	0.000	0.000
10	B	363	GLU	-1	-0.759	-0.874	18.721	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	364	ASN	0	-0.013	-0.020	18.914	0.045	0.045	0.000	0.000	0.000	0.000
12	B	365	PHE	0	-0.026	-0.006	11.262	0.040	0.040	0.000	0.000	0.000	0.000
13	B	366	GLU	-1	-0.895	-0.961	14.768	0.048	0.048	0.000	0.000	0.000	0.000
14	B	367	ILE	0	0.003	0.002	16.834	0.045	0.045	0.000	0.000	0.000	0.000
15	B	368	LEU	0	-0.010	-0.018	13.374	0.051	0.051	0.000	0.000	0.000	0.000
16	B	369	MET	0	-0.060	-0.013	11.749	0.096	0.096	0.000	0.000	0.000	0.000
17	B	370	LYS	1	0.878	0.926	13.148	-0.126	-0.126	0.000	0.000	0.000	0.000
18	B	371	LEU	0	-0.014	0.011	15.016	0.029	0.029	0.000	0.000	0.000	0.000
19	B	372	LYS	1	0.814	0.887	7.577	-1.082	-1.082	0.000	0.000	0.000	0.000
20	B	373	GLU	-1	-0.812	-0.904	11.868	0.395	0.395	0.000	0.000	0.000	0.000
21	B	374	SER	0	-0.044	-0.037	13.903	0.001	0.001	0.000	0.000	0.000	0.000
22	B	375	LEU	0	-0.004	-0.006	12.515	-0.023	-0.023	0.000	0.000	0.000	0.000
23	B	376	GLU	-1	-0.769	-0.864	8.501	1.509	1.509	0.000	0.000	0.000	0.000
24	B	377	LEU	0	-0.055	-0.024	12.648	-0.040	-0.040	0.000	0.000	0.000	0.000
25	B	378	MET	0	-0.096	-0.033	16.120	-0.063	-0.063	0.000	0.000	0.000	0.000
26	B	379	GLU	-1	-1.056	-1.020	11.185	1.567	1.567	0.000	0.000	0.000	0.000

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