FMO DATABASE

FMODB ID: 6N6NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-92811.664101
FMO2-HF: Nuclear repulsion	81210.427723
FMO2-HF: Total energy	-11601.236378
FMO2-MP2: Total energy	-11633.872789

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.
1.175	3.657	0.118	-0.98	-1.621	0

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 : -0.010 / q_NPA : -0.014

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].
3	B	356	TYR	0	0.005	0.000	3.444	-0.972	1.510	0.118	-0.980	-1.621
4	B	357	LEU	0	0.028	0.023	5.475	0.095	0.095	0.000	0.000	0.000
5	B	358	GLN	0	-0.015	-0.013	8.961	0.087	0.087	0.000	0.000	0.000
6	B	359	VAL	0	0.041	0.018	11.890	0.046	0.046	0.000	0.000	0.000
7	B	360	ARG	1	0.911	0.966	14.608	0.057	0.057	0.000	0.000	0.000
8	B	361	GLY	0	0.056	0.026	18.181	0.018	0.018	0.000	0.000	0.000
9	B	362	ARG	1	0.959	0.977	18.595	-0.050	-0.050	0.000	0.000	0.000
10	B	363	GLU	-1	-0.798	-0.904	18.760	0.100	0.100	0.000	0.000	0.000
11	B	364	ASN	0	-0.017	-0.015	18.183	0.034	0.034	0.000	0.000	0.000
12	B	365	PHE	0	-0.029	-0.010	11.142	0.032	0.032	0.000	0.000	0.000
13	B	366	GLU	-1	-0.908	-0.967	14.611	0.197	0.197	0.000	0.000	0.000
14	B	367	ILE	0	-0.026	-0.018	16.664	0.038	0.038	0.000	0.000	0.000
15	B	368	LEU	0	-0.003	-0.020	12.952	0.036	0.036	0.000	0.000	0.000
16	B	369	MET	0	-0.056	-0.002	11.750	0.077	0.077	0.000	0.000	0.000
17	B	370	LYS	1	1.000	1.004	12.977	-0.231	-0.231	0.000	0.000	0.000
18	B	371	LEU	0	-0.022	0.002	15.019	0.023	0.023	0.000	0.000	0.000
19	B	372	LYS	1	0.823	0.896	6.857	-1.498	-1.498	0.000	0.000	0.000
20	B	373	GLU	-1	-0.892	-0.956	11.823	0.594	0.594	0.000	0.000	0.000
21	B	374	SER	0	-0.058	-0.048	13.441	-0.027	-0.027	0.000	0.000	0.000
22	B	375	LEU	0	-0.026	-0.018	12.085	-0.038	-0.038	0.000	0.000	0.000
23	B	376	GLU	-1	-0.773	-0.872	8.423	1.627	1.627	0.000	0.000	0.000
24	B	377	LEU	0	-0.054	-0.022	12.745	-0.057	-0.057	0.000	0.000	0.000
25	B	378	MET	0	-0.100	-0.043	16.387	-0.050	-0.050	0.000	0.000	0.000
26	B	379	GLU	-1	-1.046	-0.997	11.364	1.037	1.037	0.000	0.000	0.000

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