FMO DATABASE

FMODB ID: MN45Z

Calculation Name: 1P9I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P9I

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	29
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-86215.067223
FMO2-HF: Nuclear repulsion	75427.632406
FMO2-HF: Total energy	-10787.434817
FMO2-MP2: Total energy	-10819.692391

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-7.837	-4.282	0.52	-1.418	-2.655	0.005

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.008

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	5	ASN	0	0.041	0.014	3.793	-2.640	-0.798	-0.006	-0.823	-1.013	0.003
4	A	6	ALA	0	0.002	0.009	2.775	-2.442	-1.097	0.526	-0.495	-1.375	0.002
5	A	7	LEU	0	0.021	0.017	4.150	-1.217	-0.849	0.000	-0.100	-0.267	0.000
6	A	8	LEU	0	0.009	0.008	6.030	-0.429	-0.429	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.047	0.021	7.458	-0.354	-0.354	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.021	-0.013	8.168	-0.450	-0.450	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.014	0.010	10.020	-0.352	-0.352	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.936	-0.972	11.742	1.213	1.213	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.041	-0.019	12.822	-0.198	-0.198	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.934	-0.971	14.176	0.632	0.632	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.018	0.011	15.858	-0.146	-0.146	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.955	0.975	17.470	-0.735	-0.735	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.009	-0.009	18.755	-0.071	-0.071	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.040	0.017	18.932	-0.069	-0.069	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.898	0.948	20.449	-0.603	-0.603	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.008	0.012	23.464	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.800	0.887	24.480	-0.303	-0.303	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.006	-0.003	25.771	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.916	-0.959	27.924	0.263	0.263	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.860	-0.905	28.763	0.236	0.236	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.030	-0.031	28.799	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.015	-0.008	31.420	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.021	0.023	33.780	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.820	0.889	34.843	-0.161	-0.161	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.042	-0.020	35.491	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.033	0.001	37.874	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.950	-0.955	39.509	0.134	0.134	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)