FMO DATABASE

FMODB ID: Q1RYY

Calculation Name: 4G91-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G91

Chain ID: A

ChEMBL ID:

UniProt ID: P87249

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	28
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-100868.958223
FMO2-HF: Nuclear repulsion	89148.863837
FMO2-HF: Total energy	-11720.094386
FMO2-MP2: Total energy	-11755.36854

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:231:GLU)

Summations of interaction energy for fragment #1(A:231:GLU)

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.
-89.946	-87.447	0.001	-1.246	-1.253	0.005

Interaction energy analysis for fragmet #1(A:231:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.955 / q_NPA : -0.972

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	233	PRO	0	-0.046	-0.001	3.645	-4.928	-2.429	0.001	-1.246	-1.253	0.005
4	A	234	LEU	0	0.019	0.015	5.424	-1.930	-1.930	0.000	0.000	0.000	0.000
5	A	235	TYR	0	-0.008	-0.007	8.915	-2.093	-2.093	0.000	0.000	0.000	0.000
6	A	236	VAL	0	0.037	0.017	8.476	1.246	1.246	0.000	0.000	0.000	0.000
7	A	237	ASN	0	0.035	0.006	10.865	-2.020	-2.020	0.000	0.000	0.000	0.000
8	A	238	ALA	0	0.083	0.033	13.952	-0.205	-0.205	0.000	0.000	0.000	0.000
9	A	239	LYS	1	0.949	0.973	16.815	-13.065	-13.065	0.000	0.000	0.000	0.000
10	A	240	GLN	0	-0.022	-0.015	15.010	0.384	0.384	0.000	0.000	0.000	0.000
11	A	241	PHE	0	0.047	0.035	13.094	-0.099	-0.099	0.000	0.000	0.000	0.000
12	A	242	HIS	0	0.111	0.037	15.756	0.264	0.264	0.000	0.000	0.000	0.000
13	A	243	ARG	1	0.929	0.968	19.027	-12.962	-12.962	0.000	0.000	0.000	0.000
14	A	244	ILE	0	0.034	0.019	12.526	-0.192	-0.192	0.000	0.000	0.000	0.000
15	A	245	LEU	0	0.006	0.006	14.712	0.264	0.264	0.000	0.000	0.000	0.000
16	A	246	LYS	1	0.958	0.971	17.065	-12.861	-12.861	0.000	0.000	0.000	0.000
17	A	247	ARG	1	0.946	0.964	17.863	-14.610	-14.610	0.000	0.000	0.000	0.000
18	A	248	ARG	1	0.960	0.988	9.874	-23.920	-23.920	0.000	0.000	0.000	0.000
19	A	249	VAL	0	0.047	0.036	16.877	-0.170	-0.170	0.000	0.000	0.000	0.000
20	A	250	ALA	0	-0.057	-0.035	20.085	-0.405	-0.405	0.000	0.000	0.000	0.000
21	A	251	ARG	1	0.934	0.964	14.497	-18.393	-18.393	0.000	0.000	0.000	0.000
22	A	252	GLN	0	0.062	0.044	18.621	0.299	0.299	0.000	0.000	0.000	0.000
23	A	253	LYS	1	0.982	0.986	20.103	-12.262	-12.262	0.000	0.000	0.000	0.000
24	A	254	LEU	0	-0.053	-0.032	22.604	-0.377	-0.377	0.000	0.000	0.000	0.000
25	A	255	GLU	-1	-0.917	-0.967	17.846	16.503	16.503	0.000	0.000	0.000	0.000
26	A	256	GLU	-1	-0.980	-0.984	22.411	12.410	12.410	0.000	0.000	0.000	0.000
27	A	257	GLN	0	-0.074	-0.035	24.833	-0.591	-0.591	0.000	0.000	0.000	0.000
28	A	258	LEU	0	-0.037	0.010	24.882	-0.233	-0.233	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:231:GLU)