FMO DATABASE

FMODB ID: 98Z32

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

Total energy (hartree)

FMO2-HF: Electronic energy	-86250.120316
FMO2-HF: Nuclear repulsion	75462.961441
FMO2-HF: Total energy	-10787.158874
FMO2-MP2: Total energy	-10819.431393

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.
-5.663	-2.111	0.397	-1.408	-2.541	0.004

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 : 0.058 / q_NPA : 0.013

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

Sort

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	0.025	0.010	3.793	-2.809	-0.893	-0.008	-0.853	-1.055	0.003
4	A	6	ALA	0	-0.007	0.006	2.758	-1.581	-0.341	0.406	-0.452	-1.194	0.001
5	A	7	LEU	0	0.023	0.015	4.152	-0.412	-0.016	-0.001	-0.103	-0.292	0.000
6	A	8	LEU	0	-0.005	0.010	5.992	-0.295	-0.295	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.044	0.019	7.497	-0.205	-0.205	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.026	-0.015	8.141	-0.239	-0.239	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.023	0.012	10.054	-0.272	-0.272	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.921	-0.967	11.759	0.793	0.793	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.039	-0.019	12.830	-0.154	-0.154	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.926	-0.966	14.170	0.775	0.775	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.012	-0.013	15.857	-0.142	-0.142	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.954	0.979	17.478	-0.509	-0.509	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.013	-0.013	18.755	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.038	0.012	18.725	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.921	0.965	20.959	-0.483	-0.483	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.018	0.018	23.465	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.948	0.980	24.471	-0.307	-0.307	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.005	-0.008	25.731	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.920	-0.962	27.925	0.226	0.226	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.969	-0.976	28.980	0.218	0.218	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.059	-0.047	28.753	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.018	-0.007	31.352	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.027	0.021	33.770	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.928	0.962	34.803	-0.156	-0.156	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.060	-0.032	35.455	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.037	-0.002	37.863	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-1.039	-1.011	39.821	0.117	0.117	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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