FMO DATABASE

FMODB ID: JL6R9

Calculation Name: 4BXT-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BXT

Chain ID: B

ChEMBL ID:

UniProt ID: Q91KZ5

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	25
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-76096.629086
FMO2-HF: Nuclear repulsion	66120.476322
FMO2-HF: Total energy	-9976.152764
FMO2-MP2: Total energy	-10004.976126

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:170:LEU)

Summations of interaction energy for fragment #1(B:170:LEU)

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.
-6.09	-0.962	3.618	-2.8	-5.944	-0.01

Interaction energy analysis for fragmet #1(B:170:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.001

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	172	ILE	0	0.024	0.002	3.094	-3.603	-1.263	0.108	-1.223	-1.224	-0.003
4	B	173	GLU	-1	-0.814	-0.896	5.752	-0.726	-0.726	0.000	0.000	0.000	0.000
5	B	174	ALA	0	0.090	0.050	2.374	-0.584	-0.360	1.954	-0.587	-1.590	-0.005
6	B	175	ARG	1	0.844	0.920	2.381	-0.825	1.437	1.555	-0.947	-2.870	-0.002
7	B	176	LEU	0	-0.001	0.003	4.288	0.193	0.385	0.002	-0.034	-0.161	0.000
8	B	177	GLU	-1	-0.881	-0.932	6.081	-1.359	-1.359	0.000	0.000	0.000	0.000
9	B	178	SER	0	-0.046	-0.037	4.170	0.209	0.319	-0.001	-0.009	-0.099	0.000
10	B	179	ILE	0	-0.016	-0.015	6.221	0.269	0.269	0.000	0.000	0.000	0.000
11	B	180	GLU	-1	-0.922	-0.956	9.028	-0.400	-0.400	0.000	0.000	0.000	0.000
12	B	181	GLU	-1	-0.779	-0.859	8.215	-0.793	-0.793	0.000	0.000	0.000	0.000
13	B	182	LYS	1	0.810	0.870	7.873	0.961	0.961	0.000	0.000	0.000	0.000
14	B	183	LEU	0	-0.009	-0.005	11.730	0.083	0.083	0.000	0.000	0.000	0.000
15	B	184	SER	0	-0.010	-0.009	14.050	0.071	0.071	0.000	0.000	0.000	0.000
16	B	185	MET	0	-0.044	-0.019	13.300	0.030	0.030	0.000	0.000	0.000	0.000
17	B	186	ILE	0	-0.009	0.003	15.178	0.044	0.044	0.000	0.000	0.000	0.000
18	B	187	LEU	0	0.000	-0.006	17.948	0.036	0.036	0.000	0.000	0.000	0.000
19	B	188	GLY	0	0.000	0.017	19.352	0.024	0.024	0.000	0.000	0.000	0.000
20	B	189	LEU	0	0.028	-0.006	18.621	0.022	0.022	0.000	0.000	0.000	0.000
21	B	190	LEU	0	0.003	0.017	21.810	0.020	0.020	0.000	0.000	0.000	0.000
22	B	191	ARG	1	0.894	0.947	22.977	0.203	0.203	0.000	0.000	0.000	0.000
23	B	192	THR	0	-0.087	-0.052	24.546	0.013	0.013	0.000	0.000	0.000	0.000
24	B	193	LEU	0	0.004	0.014	25.518	0.010	0.010	0.000	0.000	0.000	0.000
25	B	194	ASN	0	-0.072	-0.030	28.875	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:170:LEU)